[{"has_accepted_license":"1","department":[{"_id":"CaGo"},{"_id":"GradSch"}],"corr_author":"1","doi":"10.1063/5.0304731","file_date_updated":"2026-03-09T10:38:55Z","citation":{"apa":"Hübl, M., &#38; Goodrich, C. P. (2026). Simultaneous optimization of assembly time and yield in programmable self-assembly. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0304731\">https://doi.org/10.1063/5.0304731</a>","mla":"Hübl, Maximilian, and Carl Peter Goodrich. “Simultaneous Optimization of Assembly Time and Yield in Programmable Self-Assembly.” <i>Journal of Chemical Physics</i>, vol. 164, no. 8, 084904, AIP Publishing, 2026, doi:<a href=\"https://doi.org/10.1063/5.0304731\">10.1063/5.0304731</a>.","ista":"Hübl M, Goodrich CP. 2026. Simultaneous optimization of assembly time and yield in programmable self-assembly. Journal of Chemical Physics. 164(8), 084904.","ieee":"M. Hübl and C. P. Goodrich, “Simultaneous optimization of assembly time and yield in programmable self-assembly,” <i>Journal of Chemical Physics</i>, vol. 164, no. 8. AIP Publishing, 2026.","ama":"Hübl M, Goodrich CP. Simultaneous optimization of assembly time and yield in programmable self-assembly. <i>Journal of Chemical Physics</i>. 2026;164(8). doi:<a href=\"https://doi.org/10.1063/5.0304731\">10.1063/5.0304731</a>","chicago":"Hübl, Maximilian, and Carl Peter Goodrich. “Simultaneous Optimization of Assembly Time and Yield in Programmable Self-Assembly.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2026. <a href=\"https://doi.org/10.1063/5.0304731\">https://doi.org/10.1063/5.0304731</a>.","short":"M. Hübl, C.P. Goodrich, Journal of Chemical Physics 164 (2026)."},"abstract":[{"lang":"eng","text":"Rational design strategies for self-assembly require a detailed understanding of both the equilibrium state and the assembly kinetics. While the former is starting to be well understood, the latter remains a major theoretical challenge, especially in programmable systems and the so-called semi-addressable regime, where binding is often nondeterministic and the formation of off-target structures negatively influences the assembly. Here, we show that it is possible to simultaneously sculpt the assembly outcome and the assembly kinetics through the underexplored design space of binding energies and particle concentrations. By formulating the assembly process as a complex reaction network, we calculate and optimize the tradeoff between assembly speed and quality and show that parameter optimization can speed up assembly by many orders of magnitude without lowering the yield of the target structure. Although the exact speedup varies from design to design, we find the largest speedups for nondeterministic systems where unoptimized assembly is the slowest, sometimes even making them assemble faster than optimized, fully addressable designs. Therefore, these results not only solve a key challenge in semi-addressable self-assembly but further emphasize the utility of semi-addressability, where designs have the potential to be faster as well as cheaper (fewer particle species) and better (higher yield). More broadly, our results highlight the importance of parameter optimization in programmable self-assembly and provide practical tools for simultaneous optimization of kinetics and yield in a wide range of systems."}],"publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"article_processing_charge":"Yes (via OA deal)","title":"Simultaneous optimization of assembly time and yield in programmable self-assembly","acknowledgement":"The research was supported by the Gesellschaft für Forschungsförderung Niederösterreich under Project No. FTI23-G-011.","external_id":{"arxiv":["2510.07876"]},"_id":"21408","publisher":"AIP Publishing","ddc":["540"],"date_updated":"2026-03-09T10:40:41Z","scopus_import":"1","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","month":"02","oa_version":"Published Version","article_number":"084904","project":[{"grant_number":"FTI23-G-011","name":"Dynamically reconfigurable self-assembly with triangular DNA-origami bricks","_id":"8dd93da8-16d5-11f0-9cad-d2c70200d9a5"}],"publication":"Journal of Chemical Physics","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication_status":"published","arxiv":1,"fulldoi":"https://doi.org/10.1063/5.0304731","oa":1,"date_published":"2026-02-28T00:00:00Z","date_created":"2026-03-08T23:01:45Z","issue":"8","type":"journal_article","intvolume":"       164","year":"2026","status":"public","day":"28","author":[{"first_name":"Maximilian","full_name":"Hübl, Maximilian","id":"5eb8629e-15b2-11ec-abd3-e6f3e5e01f32","last_name":"Hübl"},{"first_name":"Carl Peter","full_name":"Goodrich, Carl Peter","orcid":"0000-0002-1307-5074","last_name":"Goodrich","id":"EB352CD2-F68A-11E9-89C5-A432E6697425"}],"OA_place":"publisher","volume":164,"quality_controlled":"1","file":[{"date_created":"2026-03-09T10:38:55Z","access_level":"open_access","file_name":"2026_JourChemPhysics_Huebl.pdf","relation":"main_file","date_updated":"2026-03-09T10:38:55Z","checksum":"9bdb8870930e83edb973408da3038559","file_id":"21415","content_type":"application/pdf","success":1,"file_size":6903766,"creator":"dernst"}],"OA_type":"hybrid","article_type":"original"},{"day":"14","author":[{"id":"a0270b37-8f1a-11ec-95c7-8e710c59a4f3","orcid":"0000-0001-8501-6017","last_name":"Frey","full_name":"Frey, Felix F","first_name":"Felix F"},{"last_name":"Santana de Freitas Amaral","id":"4f2d02dd-47a9-11ec-ad10-82820ed3f501","full_name":"Santana de Freitas Amaral, Miguel","first_name":"Miguel"},{"last_name":"Šarić","orcid":"0000-0002-7854-2139","id":"bf63d406-f056-11eb-b41d-f263a6566d8b","first_name":"Anđela","full_name":"Šarić, Anđela"}],"ec_funded":1,"OA_place":"publisher","volume":164,"quality_controlled":"1","file":[{"checksum":"2e10c4f4531676e0771ef3730e4b63a9","relation":"main_file","date_updated":"2026-05-05T12:35:24Z","file_name":"2026_JourChemPhysics_Frey.pdf","access_level":"open_access","date_created":"2026-05-05T12:35:24Z","creator":"dernst","file_size":8764791,"success":1,"content_type":"application/pdf","file_id":"21801"}],"OA_type":"hybrid","article_type":"original","publication":"Journal of Chemical Physics","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication_status":"published","arxiv":1,"fulldoi":"https://doi.org/10.1063/5.0325170","oa":1,"date_published":"2026-04-14T00:00:00Z","date_created":"2026-04-19T22:07:45Z","issue":"14","type":"journal_article","intvolume":"       164","related_material":{"record":[{"id":"21800","status":"public","relation":"research_data"}]},"PlanS_conform":"1","year":"2026","status":"public","scopus_import":"1","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","month":"04","oa_version":"Published Version","article_number":"144902","project":[{"grant_number":"802960","name":"Non-Equilibrium Protein Assembly: from Building Blocks to Biological Machines","_id":"eba2549b-77a9-11ec-83b8-a81e493eae4e","call_identifier":"H2020"}],"has_accepted_license":"1","department":[{"_id":"AnSa"}],"corr_author":"1","citation":{"apa":"Frey, F. F., Santana de Freitas Amaral, M., &#38; Šarić, A. (2026). Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0325170\">https://doi.org/10.1063/5.0325170</a>","mla":"Frey, Felix F., et al. “Cracking Donuts and Sorting Lipids: Geometry Controls Archaeal Membrane Stability and Lipid Organization.” <i>Journal of Chemical Physics</i>, vol. 164, no. 14, 144902, AIP Publishing, 2026, doi:<a href=\"https://doi.org/10.1063/5.0325170\">10.1063/5.0325170</a>.","ama":"Frey FF, Santana de Freitas Amaral M, Šarić A. Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization. <i>Journal of Chemical Physics</i>. 2026;164(14). doi:<a href=\"https://doi.org/10.1063/5.0325170\">10.1063/5.0325170</a>","short":"F.F. Frey, M. Santana de Freitas Amaral, A. Šarić, Journal of Chemical Physics 164 (2026).","chicago":"Frey, Felix F, Miguel Santana de Freitas Amaral, and Anđela Šarić. “Cracking Donuts and Sorting Lipids: Geometry Controls Archaeal Membrane Stability and Lipid Organization.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2026. <a href=\"https://doi.org/10.1063/5.0325170\">https://doi.org/10.1063/5.0325170</a>.","ista":"Frey FF, Santana de Freitas Amaral M, Šarić A. 2026. Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization. Journal of Chemical Physics. 164(14), 144902.","ieee":"F. F. Frey, M. Santana de Freitas Amaral, and A. Šarić, “Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization,” <i>Journal of Chemical Physics</i>, vol. 164, no. 14. AIP Publishing, 2026."},"file_date_updated":"2026-05-05T12:35:24Z","doi":"10.1063/5.0325170","abstract":[{"lang":"eng","text":"Cells are defined by lipid membranes that differ in their structure across the tree of life. While the membranes of most bacteria and eukaryotes consist of single-headed bilayer lipids, the membranes of archaea are composed of mixtures of single-headed bilayer lipids and double-headed bolalipids. Archaeal bolalipids can adopt straight or u-shaped conformations, enabling them—together with bilayer lipids—to control whether membranes form bilayer or monolayer structures. Yet, the physical principles governing archaeal membranes remain largely unexplored, especially how membrane structure couples to externally imposed curvature during membrane remodeling. Here, we perform coarse-grained molecular dynamics simulations of toroidal vesicles to systematically probe the effects of all relevant combinations of mean and Gaussian curvatures on shape stability and lipid organization. We find that soft bilayer membranes can sustain all curvatures induced, whereas rigid bolalipid monolayer membranes either transition to different vesicle shapes or rupture. Bilayer-mimicking u-shaped bolalipids and bilayer lipids are spatially accumulated in regions of high mean membrane curvature independent of Gaussian curvature. Our work identifies curvature–composition coupling as a physical signature of archaeal membrane remodeling."}],"publication_identifier":{"eissn":["1089-7690"],"issn":[" 0021-9606"]},"article_processing_charge":"Yes (in subscription journal)","title":"Cracking donuts and sorting lipids: Geometry controls archaeal membrane stability and lipid organization","acknowledgement":"F.F. acknowledges the financial support from the NOMIS foundation. M.A. and A.Š. acknowledge the funding from the Volkswagen Foundation (Grant No. Az 96727). A.Š. acknowledges the funding from ERC Starting Grant “NEPA” (Grant No. 802960) and the Vallee Scholarship.","external_id":{"arxiv":["2603.15170"]},"publisher":"AIP Publishing","_id":"21748","date_updated":"2026-05-05T12:40:41Z","ddc":["540"]},{"department":[{"_id":"MiLe"}],"has_accepted_license":"1","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"abstract":[{"text":"The transport properties of nanofluidic channels are usually studied under constant (DC) voltage or pressure driving. However, the frequency response under sinusoidal (AC) drivings offers rich insights into the time-dependent transport mechanisms. Inspired by recent electrochemical approaches, we investigate the couplings between ionic and electronic transport under AC driving. We show that conduction electrons of the channel walls participate in ionic current via capacitive electrochemical coupling, defining a critical frequency and length scale where electron-dominated conductivity emerges. We further analyze how electron–ion coupling modifies electro-osmotic flows and demonstrate that fluctuation-induced momentum transfer between the electrolyte and wall electrons produces distinct AC transport signatures, depending on the charge carrier polarity. Altogether, we establish a frequency-dependent transport matrix that couples ionic, electronic, and hydrodynamic flows. These findings establish AC nanofluidic transport as a powerful probe of interfacial phenomena under confinement and suggest new directions for engineering nanofluidic functionalities through electron–electrolyte coupling.","lang":"eng"}],"doi":"10.1063/5.0313352","citation":{"ista":"Coquinot B, Lizée M, Bocquet L, Kavokine N. 2026. Electron–electrolyte coupling in AC transport through nanofluidic channels. The Journal of Chemical Physics. 164(13), 134704.","ieee":"B. Coquinot, M. Lizée, L. Bocquet, and N. Kavokine, “Electron–electrolyte coupling in AC transport through nanofluidic channels,” <i>The Journal of Chemical Physics</i>, vol. 164, no. 13. AIP Publishing, 2026.","ama":"Coquinot B, Lizée M, Bocquet L, Kavokine N. Electron–electrolyte coupling in AC transport through nanofluidic channels. <i>The Journal of Chemical Physics</i>. 2026;164(13). doi:<a href=\"https://doi.org/10.1063/5.0313352\">10.1063/5.0313352</a>","chicago":"Coquinot, Baptiste, Mathieu Lizée, Lydéric Bocquet, and Nikita Kavokine. “Electron–Electrolyte Coupling in AC Transport through Nanofluidic Channels.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2026. <a href=\"https://doi.org/10.1063/5.0313352\">https://doi.org/10.1063/5.0313352</a>.","short":"B. Coquinot, M. Lizée, L. Bocquet, N. Kavokine, The Journal of Chemical Physics 164 (2026).","apa":"Coquinot, B., Lizée, M., Bocquet, L., &#38; Kavokine, N. (2026). Electron–electrolyte coupling in AC transport through nanofluidic channels. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0313352\">https://doi.org/10.1063/5.0313352</a>","mla":"Coquinot, Baptiste, et al. “Electron–Electrolyte Coupling in AC Transport through Nanofluidic Channels.” <i>The Journal of Chemical Physics</i>, vol. 164, no. 13, 134704, AIP Publishing, 2026, doi:<a href=\"https://doi.org/10.1063/5.0313352\">10.1063/5.0313352</a>."},"file_date_updated":"2026-05-18T07:31:23Z","article_processing_charge":"Yes (in subscription journal)","title":"Electron–electrolyte coupling in AC transport through nanofluidic channels","external_id":{"arxiv":["2505.02478"]},"acknowledgement":"The authors thank Nicolas Chapuis for fruitful discussions. L.B. acknowledges support from the ERC project n-AQUA under Grant Agreement No. 101071937. B.C. acknowledges support from the CFM Foundation and the NOMIS Foundation. N.K. acknowledges support from the Swiss National Science Foundation (SNSF) under Grant No. CRSK-2_237930.","date_updated":"2026-05-18T07:34:57Z","ddc":["530"],"publisher":"AIP Publishing","_id":"21840","scopus_import":"1","month":"04","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"Published Version","article_number":"134704","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0313352","arxiv":1,"publication_status":"published","date_published":"2026-04-07T00:00:00Z","oa":1,"date_created":"2026-05-07T08:53:03Z","type":"journal_article","issue":"13","status":"public","year":"2026","PlanS_conform":"1","intvolume":"       164","day":"07","author":[{"orcid":"0000-0001-5524-596X","id":"f8417bd4-f599-11ee-a482-b927e3ed1e8e","last_name":"Coquinot","first_name":"Baptiste","full_name":"Coquinot, Baptiste"},{"last_name":"Lizée","full_name":"Lizée, Mathieu","first_name":"Mathieu"},{"last_name":"Bocquet","first_name":"Lydéric","full_name":"Bocquet, Lydéric"},{"first_name":"Nikita","full_name":"Kavokine, Nikita","last_name":"Kavokine"}],"OA_place":"publisher","volume":164,"file":[{"success":1,"content_type":"application/pdf","file_id":"21889","creator":"dernst","file_size":5497515,"file_name":"2026_JourChemPhysics_Coquinot.pdf","access_level":"open_access","date_created":"2026-05-18T07:31:23Z","checksum":"a896969c829be2a79859bd277f87b44c","date_updated":"2026-05-18T07:31:23Z","relation":"main_file"}],"quality_controlled":"1","article_type":"original","OA_type":"hybrid"},{"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"abstract":[{"text":"The lack of long-range electrostatics is a key limitation of modern machine learning interatomic potentials (MLIPs), hindering reliable applications to interfaces, charge-transfer reactions, polar and ionic materials, and biomolecules. In this Perspective, we distill two design principles behind the Latent Ewald Summation framework, which can capture long-range interactions, charges, and electrical response just by learning from standard energy and force training data: (i) use a Coulomb functional form with environment-dependent charges to capture electrostatic interactions, and (ii) avoid explicit training on ambiguous density functional theory partial charges. When both principles are satisfied, substantial flexibility remains: essentially any short-range MLIP can be augmented; charge equilibration schemes can be added when desired; dipoles and Born effective charges can be inferred or fine-tuned; and charge/spin-state embeddings or tensorial targets can be further incorporated. We also discuss current limitations and open challenges. Together, these minimal, physics-guided design rules suggest that incorporating long-range electrostatics into MLIPs is simpler and perhaps more broadly applicable than is commonly assumed.","lang":"eng"}],"citation":{"short":"D. Kim, B. Cheng, The Journal of Chemical Physics 164 (2026).","chicago":"Kim, Dongjin, and Bingqing Cheng. “Long-Range Electrostatics for Machine Learning Interatomic Potentials Is Easier than We Thought.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2026. <a href=\"https://doi.org/10.1063/5.0316886\">https://doi.org/10.1063/5.0316886</a>.","ama":"Kim D, Cheng B. Long-range electrostatics for machine learning interatomic potentials is easier than we thought. <i>The Journal of Chemical Physics</i>. 2026;164(6). doi:<a href=\"https://doi.org/10.1063/5.0316886\">10.1063/5.0316886</a>","ieee":"D. Kim and B. Cheng, “Long-range electrostatics for machine learning interatomic potentials is easier than we thought,” <i>The Journal of Chemical Physics</i>, vol. 164, no. 6. AIP Publishing, 2026.","ista":"Kim D, Cheng B. 2026. Long-range electrostatics for machine learning interatomic potentials is easier than we thought. The Journal of Chemical Physics. 164(6), 060901.","mla":"Kim, Dongjin, and Bingqing Cheng. “Long-Range Electrostatics for Machine Learning Interatomic Potentials Is Easier than We Thought.” <i>The Journal of Chemical Physics</i>, vol. 164, no. 6, 060901, AIP Publishing, 2026, doi:<a href=\"https://doi.org/10.1063/5.0316886\">10.1063/5.0316886</a>.","apa":"Kim, D., &#38; Cheng, B. (2026). Long-range electrostatics for machine learning interatomic potentials is easier than we thought. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0316886\">https://doi.org/10.1063/5.0316886</a>"},"doi":"10.1063/5.0316886","article_processing_charge":"No","department":[{"_id":"BiCh"}],"corr_author":"1","external_id":{"arxiv":["2512.18029"]},"acknowledgement":"B.C. thanks Christoph Dellago for his mentorship and influence. In addition to his seminal contributions to statistical mechanics, Christoph Dellago is an early developer and adopter of machine learning interatomic potentials. B.C. did two exchanges in the groups of Christoph Dellago and Jörg Behler in 2018, with transformative impact on her research directions.\r\n\r\nWe thank Peichen Zhong and Daniel S. King for useful feedback on the manuscript and for the collaborations on the LES method.\r\n\r\nFunding acknowledgment: Research reported in this publication was supported by the National Institute Of General Medical Sciences of the National Institutes of Health under Award No. R35GM159986. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.","date_updated":"2026-08-07T09:33:14Z","_id":"21381","publisher":"AIP Publishing","title":"Long-range electrostatics for machine learning interatomic potentials is easier than we thought","oa_version":"Preprint","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2512.18029","open_access":"1"}],"scopus_import":"1","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","month":"02","language":[{"iso":"eng"}],"dataavailabilitystatement":"The RPBE-D3 bulk water dataset, training scripts, evaluation scripts, the trained CACE E + F + Qeq model, and CACE LES and MACE LES models used to produce results shown in Figs. 2(c)–2(e) are available at https://github.com/ChengUCB/les_fit.\r\n\r\nThe LES library is publicly available at https://github.com/ChengUCB/les. The CACE package with the LES implementation is available at https://github.com/BingqingCheng/cace. The MACE package with the LES implementation is available at https://github.com/ACEsuit/mace. The NequIP and Allegro LES extension package is available at https://github.com/ChengUCB/NequIP-LES. The MatGL package with the LES implementation is available at https://github.com/ChengUCB/matgl. The UMA package with the LES implementation is available at https://github.com/santi921/fairchem/tree/les_branch.","article_number":"060901","publication":"The Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0316886","publication_status":"published","arxiv":1,"type":"journal_article","issue":"6","status":"public","researchdata_availability":"yes","year":"2026","intvolume":"       164","date_published":"2026-02-14T00:00:00Z","oa":1,"date_created":"2026-03-02T10:06:46Z","das_tickbox":"1","OA_place":"repository","day":"14","author":[{"last_name":"Kim","first_name":"Dongjin","full_name":"Kim, Dongjin"},{"id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","orcid":"0000-0002-3584-9632","first_name":"Bingqing","full_name":"Cheng, Bingqing"}],"quality_controlled":"1","article_type":"original","OA_type":"free access","supplementarymaterial":"no","volume":164},{"project":[{"grant_number":"801770","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle","call_identifier":"H2020"},{"_id":"bd7b5202-d553-11ed-ba76-9b1c1b258338","name":"Non-Equilibrium Field Theory of Molecular Rotations","grant_number":"101062862"}],"article_number":"074104","oa_version":"Published Version","scopus_import":"1","month":"02","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","external_id":{"isi":["001427233100008"],"pmid":["39964008"],"arxiv":["2501.16066"]},"acknowledgement":"We acknowledge Henrik Stapelfeldt for enlightening discussions. M.L. acknowledges support by the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A.C. received funding from the European Union’s Horizon Europe research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862—NeqMolRot.","ddc":["530"],"date_updated":"2026-01-20T10:11:27Z","_id":"19276","publisher":"AIP Publishing","title":"Environment-limited transfer of angular momentum in Bose liquids","publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"abstract":[{"text":"Impurity motion in a many-body environment has been a central issue in the field of low-temperature physics for decades. In bosonic quantum fluids, the onset of a drag force experienced by point-like objects is due to collective environment excitations, driven by the exchange of linear momentum between the impurity and the many-body bath. In this work we consider a rotating impurity, with the aim of exploring how angular momentum is exchanged with the surrounding bosonic environment. In order to elucidate these issues, we employ a quasiparticle approach based on the angulon theory, which allows us to effectively deal with the non-trivial algebra of quantized angular momentum in the presence of a many-body environment. We uncover how impurity dressing by environmental excitations can establish an exchange channel, whose effectiveness crucially depends on the initial state of the impurity. Remarkably, we find that there is a critical value of initial angular momentum, above which this channel effectively freezes.","lang":"eng"}],"citation":{"mla":"Cappellaro, Alberto, et al. “Environment-Limited Transfer of Angular Momentum in Bose Liquids.” <i>Journal of Chemical Physics</i>, vol. 162, no. 7, 074104, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0253451\">10.1063/5.0253451</a>.","apa":"Cappellaro, A., Bighin, G., Cherepanov, I., &#38; Lemeshko, M. (2025). Environment-limited transfer of angular momentum in Bose liquids. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0253451\">https://doi.org/10.1063/5.0253451</a>","ieee":"A. Cappellaro, G. Bighin, I. Cherepanov, and M. Lemeshko, “Environment-limited transfer of angular momentum in Bose liquids,” <i>Journal of Chemical Physics</i>, vol. 162, no. 7. AIP Publishing, 2025.","ista":"Cappellaro A, Bighin G, Cherepanov I, Lemeshko M. 2025. Environment-limited transfer of angular momentum in Bose liquids. Journal of Chemical Physics. 162(7), 074104.","chicago":"Cappellaro, Alberto, Giacomo Bighin, Igor Cherepanov, and Mikhail Lemeshko. “Environment-Limited Transfer of Angular Momentum in Bose Liquids.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2025. <a href=\"https://doi.org/10.1063/5.0253451\">https://doi.org/10.1063/5.0253451</a>.","short":"A. Cappellaro, G. Bighin, I. Cherepanov, M. Lemeshko, Journal of Chemical Physics 162 (2025).","ama":"Cappellaro A, Bighin G, Cherepanov I, Lemeshko M. Environment-limited transfer of angular momentum in Bose liquids. <i>Journal of Chemical Physics</i>. 2025;162(7). doi:<a href=\"https://doi.org/10.1063/5.0253451\">10.1063/5.0253451</a>"},"doi":"10.1063/5.0253451","file_date_updated":"2025-03-04T10:48:03Z","article_processing_charge":"Yes (via OA deal)","department":[{"_id":"MiLe"}],"has_accepted_license":"1","corr_author":"1","file":[{"creator":"dernst","file_size":6455134,"success":1,"file_id":"19292","content_type":"application/pdf","checksum":"c67c37788a949af9f0f45b22a27f8087","date_updated":"2025-03-04T10:48:03Z","relation":"main_file","file_name":"2025_JourChemicalPhysics_Cappellaro.pdf","access_level":"open_access","date_created":"2025-03-04T10:48:03Z"}],"quality_controlled":"1","pmid":1,"article_type":"original","OA_type":"hybrid","volume":162,"OA_place":"publisher","ec_funded":1,"day":"21","isi":1,"author":[{"first_name":"Alberto","full_name":"Cappellaro, Alberto","id":"9d13b3cb-30a2-11eb-80dc-f772505e8660","orcid":"0000-0001-6110-2359","last_name":"Cappellaro"},{"orcid":"0000-0001-8823-9777","id":"4CA96FD4-F248-11E8-B48F-1D18A9856A87","last_name":"Bighin","full_name":"Bighin, Giacomo","first_name":"Giacomo"},{"id":"339C7E5A-F248-11E8-B48F-1D18A9856A87","last_name":"Cherepanov","full_name":"Cherepanov, Igor","first_name":"Igor"},{"last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6990-7802","full_name":"Lemeshko, Mikhail","first_name":"Mikhail"}],"type":"journal_article","issue":"7","year":"2025","PlanS_conform":"1","status":"public","intvolume":"       162","date_published":"2025-02-21T00:00:00Z","oa":1,"date_created":"2025-03-02T23:01:51Z","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0253451","arxiv":1,"publication_status":"published"},{"article_number":"064703","project":[{"call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413"}],"scopus_import":"1","month":"02","language":[{"iso":"eng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa_version":"Published Version","title":"Ionic association and Wien effect in 2D confined electrolytes","acknowledgement":"The authors thank B. Coquinot and G. Monet for fruitful discussions. L.B. acknowledges support from ERC-Synergy Grant Agreement No. 101071937, n-AQUA. P.R. acknowledges support from the European Union’s Horizon 2020 research and innovation program under Marie Sklodowska-Curie Grant Agreement No. 101034413.","external_id":{"arxiv":["2410.03316"],"pmid":["39932241"],"isi":["001421300300001"]},"_id":"19279","publisher":"AIP Publishing","date_updated":"2025-09-30T10:44:48Z","ddc":["540"],"has_accepted_license":"1","department":[{"_id":"EdHa"}],"corr_author":"1","file_date_updated":"2025-03-04T10:29:36Z","doi":"10.1063/5.0241949","citation":{"ama":"Toquer D, Bocquet L, Robin P. Ionic association and Wien effect in 2D confined electrolytes. <i>Journal of Chemical Physics</i>. 2025;162(6). doi:<a href=\"https://doi.org/10.1063/5.0241949\">10.1063/5.0241949</a>","short":"D. Toquer, L. Bocquet, P. Robin, Journal of Chemical Physics 162 (2025).","chicago":"Toquer, Damien, Lydéric Bocquet, and Paul Robin. “Ionic Association and Wien Effect in 2D Confined Electrolytes.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2025. <a href=\"https://doi.org/10.1063/5.0241949\">https://doi.org/10.1063/5.0241949</a>.","ista":"Toquer D, Bocquet L, Robin P. 2025. Ionic association and Wien effect in 2D confined electrolytes. Journal of Chemical Physics. 162(6), 064703.","ieee":"D. Toquer, L. Bocquet, and P. Robin, “Ionic association and Wien effect in 2D confined electrolytes,” <i>Journal of Chemical Physics</i>, vol. 162, no. 6. AIP Publishing, 2025.","apa":"Toquer, D., Bocquet, L., &#38; Robin, P. (2025). Ionic association and Wien effect in 2D confined electrolytes. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0241949\">https://doi.org/10.1063/5.0241949</a>","mla":"Toquer, Damien, et al. “Ionic Association and Wien Effect in 2D Confined Electrolytes.” <i>Journal of Chemical Physics</i>, vol. 162, no. 6, 064703, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0241949\">10.1063/5.0241949</a>."},"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"abstract":[{"text":"Recent experimental advances in nanofluidics have allowed to explore ion transport across molecular-scale pores, in particular, for iontronic applications. Two-dimensional nanochannels—in which a single molecular layer of electrolyte is confined between solid walls—constitute a unique platform to investigate fluid and ion transport in extreme confinement, highlighting unconventional transport properties. In this work, we study ionic association in 2D nanochannels, and its consequences on non-linear ionic transport, using both molecular dynamics simulations and analytical theory. We show that under sufficient confinement, ions assemble into pairs or larger clusters in a process analogous to a Kosterlitz–Thouless transition, here modified by the dielectric confinement. We further show that the breaking of pairs results in an electric-field dependent conduction, a mechanism usually known as the second Wien effect. However the 2D nature of the system results in non-universal, temperature-dependent, scaling of the conductivity with electric field, leading to ionic coulomb blockade in some regimes. A 2D generalization of the Onsager theory fully accounts for the non-linear transport. These results suggest ways to exploit electrostatic interactions between ions to build new nanofluidic devices.","lang":"eng"}],"article_processing_charge":"Yes (in subscription journal)","volume":162,"quality_controlled":"1","file":[{"checksum":"c9008c2c50c917673aa588f75acbcb40","relation":"main_file","date_updated":"2025-03-04T10:29:36Z","file_name":"2025_JourChemicalPhysics_Toquer.pdf","access_level":"open_access","date_created":"2025-03-04T10:29:36Z","creator":"dernst","file_size":5807062,"success":1,"file_id":"19290","content_type":"application/pdf"}],"article_type":"original","OA_type":"hybrid","pmid":1,"day":"14","author":[{"full_name":"Toquer, Damien","first_name":"Damien","last_name":"Toquer"},{"first_name":"Lydéric","full_name":"Bocquet, Lydéric","last_name":"Bocquet"},{"last_name":"Robin","orcid":"0000-0002-5728-9189","id":"48c58128-57b0-11ee-9095-dc28fd97fc1d","first_name":"Paul","full_name":"Robin, Paul"}],"isi":1,"ec_funded":1,"OA_place":"publisher","oa":1,"date_published":"2025-02-14T00:00:00Z","date_created":"2025-03-02T23:01:52Z","issue":"6","type":"journal_article","intvolume":"       162","status":"public","year":"2025","publication":"Journal of Chemical Physics","tmp":{"image":"/images/cc_by_nc_nd.png","short":"CC BY-NC-ND (4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode","name":"Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0)"},"publication_status":"published","arxiv":1,"fulldoi":"https://doi.org/10.1063/5.0241949"},{"volume":162,"pmid":1,"OA_type":"hybrid","article_type":"original","file":[{"creator":"dernst","file_size":7202681,"success":1,"content_type":"application/pdf","file_id":"19881","date_updated":"2025-06-23T14:03:30Z","relation":"main_file","checksum":"e278631d949657baa9d5309dad5f4b77","file_name":"2025_JourChemicalPhysics_AlHyder.pdf","date_created":"2025-06-23T14:03:30Z","access_level":"open_access"}],"quality_controlled":"1","isi":1,"author":[{"full_name":"Al Hyder, Ragheed","first_name":"Ragheed","id":"d1c405be-ae15-11ed-8510-ccf53278162e","last_name":"Al Hyder"},{"last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-6990-7802","full_name":"Lemeshko, Mikhail","first_name":"Mikhail"},{"orcid":"0000-0001-6110-2359","last_name":"Cappellaro","id":"9d13b3cb-30a2-11eb-80dc-f772505e8660","first_name":"Alberto","full_name":"Cappellaro, Alberto"}],"day":"21","OA_place":"publisher","ec_funded":1,"date_created":"2025-06-23T13:55:28Z","date_published":"2025-06-21T00:00:00Z","oa":1,"status":"public","year":"2025","intvolume":"       162","type":"journal_article","issue":"23","fulldoi":"https://doi.org/10.1063/5.0271155","arxiv":1,"publication_status":"published","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of Chemical Physics","article_number":"234106","project":[{"_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle","call_identifier":"H2020","grant_number":"801770"},{"grant_number":"101062862","_id":"bd7b5202-d553-11ed-ba76-9b1c1b258338","name":"Non-Equilibrium Field Theory of Molecular Rotations"},{"_id":"8fa7db46-16d5-11f0-9cad-917600954daf","name":"Polarons in Lead Halide Perovskites","grant_number":"12078"}],"month":"06","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","language":[{"iso":"eng"}],"scopus_import":"1","oa_version":"Published Version","title":"Quantum transport in the presence of a chiral molecular potential","date_updated":"2025-09-30T13:40:55Z","ddc":["530"],"_id":"19880","publisher":"AIP Publishing","external_id":{"arxiv":["2503.14124"],"pmid":["40526561"],"isi":["001512872900010"]},"acknowledgement":"We thank Artem Volosniev, Narcis Avarvari, Georgios Koutentakis, Sandro Wimberger, and Binghai Yan for useful discussions. R.A. received funding from the Austrian Academy of Science ÖWA, Grant No. PR1029OEAW03. M.L. acknowledges support by the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A.C. received funding from the European Union’s Horizon Europe research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862-NeqMolRot.","corr_author":"1","department":[{"_id":"MiLe"}],"has_accepted_license":"1","article_processing_charge":"Yes (via OA deal)","abstract":[{"text":"We investigate quantum transport in a two-dimensional electron system coupled to a chiral molecular potential, demonstrating how molecular chirality and orientation affect charge and spin transport properties. We propose a minimal model for realizing true chiral symmetry breaking on a magnetized surface, with a crucial role played by the tilt angle of the molecular dipole with respect to the surface. For non-zero tilting, we show that the Hall response exhibits clear signatures of chirality-induced effects, in both charge- and spin-resolved observables. Concerning the former, tilted enantiomers produce asymmetric Hall conductances and, even more remarkably, the persistence of this feature in the absence of spin–orbit coupling (SOC) signals how the enantiospecific charge response results from electron scattering off the molecular potential. Concerning spin-resolved observables where SOC plays a relevant role, we reveal that chiral symmetry breaking is crucial in enabling spin-flipping processes.","lang":"eng"}],"publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"citation":{"mla":"Al Hyder, Ragheed, et al. “Quantum Transport in the Presence of a Chiral Molecular Potential.” <i>The Journal of Chemical Physics</i>, vol. 162, no. 23, 234106, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0271155\">10.1063/5.0271155</a>.","apa":"Al Hyder, R., Lemeshko, M., &#38; Cappellaro, A. (2025). Quantum transport in the presence of a chiral molecular potential. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0271155\">https://doi.org/10.1063/5.0271155</a>","chicago":"Al Hyder, Ragheed, Mikhail Lemeshko, and Alberto Cappellaro. “Quantum Transport in the Presence of a Chiral Molecular Potential.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2025. <a href=\"https://doi.org/10.1063/5.0271155\">https://doi.org/10.1063/5.0271155</a>.","short":"R. Al Hyder, M. Lemeshko, A. Cappellaro, The Journal of Chemical Physics 162 (2025).","ama":"Al Hyder R, Lemeshko M, Cappellaro A. Quantum transport in the presence of a chiral molecular potential. <i>The Journal of Chemical Physics</i>. 2025;162(23). doi:<a href=\"https://doi.org/10.1063/5.0271155\">10.1063/5.0271155</a>","ieee":"R. Al Hyder, M. Lemeshko, and A. Cappellaro, “Quantum transport in the presence of a chiral molecular potential,” <i>The Journal of Chemical Physics</i>, vol. 162, no. 23. AIP Publishing, 2025.","ista":"Al Hyder R, Lemeshko M, Cappellaro A. 2025. Quantum transport in the presence of a chiral molecular potential. The Journal of Chemical Physics. 162(23), 234106."},"file_date_updated":"2025-06-23T14:03:30Z","doi":"10.1063/5.0271155"},{"date_created":"2025-04-20T22:01:28Z","oa":1,"date_published":"2025-04-14T00:00:00Z","intvolume":"       162","related_material":{"link":[{"relation":"software","url":"https://gitlab.com/porannegroup/magnetic_locality"}]},"year":"2025","status":"public","issue":"14","type":"journal_article","publication_status":"published","fulldoi":"https://doi.org/10.1063/5.0257558","publication":"Journal of Chemical Physics","tmp":{"image":"/images/cc_by_nc.png","short":"CC BY-NC (4.0)","name":"Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)","legal_code_url":"https://creativecommons.org/licenses/by-nc/4.0/legalcode"},"volume":162,"OA_type":"hybrid","article_type":"original","pmid":1,"quality_controlled":"1","file":[{"date_updated":"2025-04-22T09:27:43Z","relation":"main_file","checksum":"20a31a4c506b52de863bab7d3ff989ef","file_name":"2025_JourChemicalPhysics_Davidson.pdf","date_created":"2025-04-22T09:27:43Z","access_level":"open_access","creator":"dernst","file_size":7812182,"success":1,"file_id":"19606","content_type":"application/pdf"}],"author":[{"full_name":"Davidson, Yair","first_name":"Yair","last_name":"Davidson"},{"last_name":"Philipp","full_name":"Philipp, Aviad","first_name":"Aviad"},{"full_name":"Chakraborty, Sabyasachi","first_name":"Sabyasachi","last_name":"Chakraborty"},{"first_name":"Alexander","full_name":"Bronstein, Alexander","orcid":"0000-0001-9699-8730","last_name":"Bronstein","id":"58f3726e-7cba-11ef-ad8b-e6e8cb3904e6"},{"last_name":"Gershoni-Poranne","full_name":"Gershoni-Poranne, Renana","first_name":"Renana"}],"isi":1,"day":"14","OA_place":"publisher","license":"https://creativecommons.org/licenses/by-nc/4.0/","title":"How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons","publisher":"AIP Publishing","_id":"19595","ddc":["000"],"date_updated":"2026-09-14T07:44:59Z","acknowledgement":"The authors express their gratitude to Professor Dr. Peter Chen for his continued support. The authors acknowledge the Branco Weiss Fellowship for supporting this research as part of a Society in Science grant and the Israel Science Foundation for financial support (Grant No. 1745/23 to R.G.-P.). R.G.-P. is a Branco Weiss Fellow, a Horev Fellow, and an Alon Scholarship recipient. A.M.B. was supported by the ERC StG EARS and the Israeli Science Foundation.","external_id":{"isi":["001466311300030"],"pmid":["40197568"]},"corr_author":"1","has_accepted_license":"1","department":[{"_id":"AlBr"}],"article_processing_charge":"Yes (in subscription journal)","citation":{"mla":"Davidson, Yair, et al. “How Local Is ‘Local’? Deep Learning Reveals Locality of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons.” <i>Journal of Chemical Physics</i>, vol. 162, no. 14, 144101, AIP Publishing, 2025, doi:<a href=\"https://doi.org/10.1063/5.0257558\">10.1063/5.0257558</a>.","apa":"Davidson, Y., Philipp, A., Chakraborty, S., Bronstein, A. M., &#38; Gershoni-Poranne, R. (2025). How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0257558\">https://doi.org/10.1063/5.0257558</a>","ieee":"Y. Davidson, A. Philipp, S. Chakraborty, A. M. Bronstein, and R. Gershoni-Poranne, “How local is ‘local’? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons,” <i>Journal of Chemical Physics</i>, vol. 162, no. 14. AIP Publishing, 2025.","ista":"Davidson Y, Philipp A, Chakraborty S, Bronstein AM, Gershoni-Poranne R. 2025. How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons. Journal of Chemical Physics. 162(14), 144101.","chicago":"Davidson, Yair, Aviad Philipp, Sabyasachi Chakraborty, Alex M. Bronstein, and Renana Gershoni-Poranne. “How Local Is ‘Local’? Deep Learning Reveals Locality of the Induced Magnetic Field of Polycyclic Aromatic Hydrocarbons.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2025. <a href=\"https://doi.org/10.1063/5.0257558\">https://doi.org/10.1063/5.0257558</a>.","short":"Y. Davidson, A. Philipp, S. Chakraborty, A.M. Bronstein, R. Gershoni-Poranne, Journal of Chemical Physics 162 (2025).","ama":"Davidson Y, Philipp A, Chakraborty S, Bronstein AM, Gershoni-Poranne R. How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons. <i>Journal of Chemical Physics</i>. 2025;162(14). doi:<a href=\"https://doi.org/10.1063/5.0257558\">10.1063/5.0257558</a>"},"doi":"10.1063/5.0257558","file_date_updated":"2025-04-22T09:27:43Z","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"abstract":[{"lang":"eng","text":"We investigate the locality of magnetic response in polycyclic aromatic molecules using a novel deep-learning approach. Our method employs graph neural networks (GNNs) with a graph-of-rings representation to predict nucleus independent chemical shifts (NICS) in the space around the molecule. We train a series of models, each time reducing the size of the largest molecules used in training. The accuracy of prediction remains high (MAE < 0.5 ppm), even when training the model only on molecules with up to four rings, thus providing strong evidence for the locality of magnetic response. To overcome the known problem of generalization of GNNs, we implement a k-hop expansion strategy and succeed in achieving accurate predictions for molecules with up to 15 rings (almost 4 times the size of the largest training example). Our findings have implications for understanding the magnetic response in complex molecules and demonstrate a promising approach to overcoming GNN scalability limitations. Furthermore, the trained models enable rapid characterization, without the need for more expensive DFT calculations."}],"article_number":"144101","project":[{"grant_number":"863839","_id":"1b39bd8c-ab3c-11f0-a172-a4c5bf64093b","name":"Acoustics-based drone navigation and interaction"}],"language":[{"iso":"eng"}],"month":"04","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","scopus_import":"1","oa_version":"Published Version"},{"fulldoi":"https://doi.org/10.1063/5.0217232","arxiv":1,"publication_status":"published","publication":"Journal of Chemical Physics","year":"2024","status":"public","researchdata_availability":"no","related_material":{"link":[{"url":"https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0","relation":"software"}]},"intvolume":"       161","type":"journal_article","issue":"3","date_created":"2024-07-21T22:01:00Z","date_published":"2024-07-14T00:00:00Z","oa":1,"das_tickbox":"1","isi":1,"author":[{"full_name":"Wang, Xiaoyu","first_name":"Xiaoyu","last_name":"Wang","id":"8dff9c62-32b0-11ee-9fa8-fc73025e10f3"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"day":"14","pmid":1,"article_type":"original","quality_controlled":"1","supplementarymaterial":"no","volume":161,"article_processing_charge":"No","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"abstract":[{"lang":"eng","text":"An azeotrope is a constant boiling point mixture, and its behavior is important for fluid separation processes. Predicting azeotropes from atomistic simulations is difficult due to the complexities and convergence problems of Monte Carlo and free-energy perturbation techniques. Here, we present a methodology for predicting the azeotropes of binary mixtures, which computes the compositional dependence of chemical potentials from molecular dynamics simulations using the S0 method and employs experimental boiling point and vaporization enthalpy data. Using this methodology, we reproduce the azeotropes, or lack thereof, in five case studies, including ethanol/water, ethanol/isooctane, methanol/water, hydrazine/water, and acetone/chloroform mixtures. We find that it is crucial to use the experimental boiling point and vaporization enthalpy for reliable azeotrope predictions, as empirical force fields are not accurate enough for these quantities. Finally, we use regular solution models to rationalize the azeotropes and reveal that they tend to form when the mixture components have similar boiling points and strong interactions."}],"citation":{"apa":"Wang, X., &#38; Cheng, B. (2024). Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>","mla":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>, vol. 161, no. 3, 034111, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>.","ama":"Wang X, Cheng B. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. <i>Journal of Chemical Physics</i>. 2024;161(3). doi:<a href=\"https://doi.org/10.1063/5.0217232\">10.1063/5.0217232</a>","chicago":"Wang, Xiaoyu, and Bingqing Cheng. “Integrating Molecular Dynamics Simulations and Experimental Data for Azeotrope Predictions in Binary Mixtures.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0217232\">https://doi.org/10.1063/5.0217232</a>.","short":"X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).","ista":"Wang X, Cheng B. 2024. Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures. Journal of Chemical Physics. 161(3), 034111.","ieee":"X. Wang and B. Cheng, “Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures,” <i>Journal of Chemical Physics</i>, vol. 161, no. 3. AIP Publishing, 2024."},"doi":"10.1063/5.0217232","corr_author":"1","department":[{"_id":"BiCh"},{"_id":"GradSch"}],"date_updated":"2026-08-07T10:38:59Z","_id":"17278","publisher":"AIP Publishing","external_id":{"arxiv":["2405.02216"],"pmid":["39007379"],"isi":["001281819100016"]},"acknowledgement":"B.C. thanks Alessandro Laio, who introduced the phenomenon of azeotrope and suggested using the S0 method to compute it. B.C. and X.W. thank Felix Wodaczek for the insightful comments and suggestions on the manuscript. B.C. and X.W. acknowledge the resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service, funded by EPSRC Tier-2 capital (Grant No. EP/P020259/1).","title":"Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures","main_file_link":[{"open_access":"1","url":"https://doi.org/10.48550/arXiv.2405.02216"}],"oa_version":"Preprint","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","month":"07","language":[{"iso":"eng"}],"scopus_import":"1","dataavailabilitystatement":"All simulation setups, analysis scripts, and raw data in the study are available in the SI repository https://github.com/Xiaoyu-Wang-Stone/Azeotrope_S0.","article_number":"034111"},{"publisher":"AIP Publishing","_id":"15024","ddc":["540"],"date_updated":"2026-10-01T10:08:50Z","acknowledgement":"The author thanks Lydéric Bocquet, Baptiste Coquinot, and Mathieu Lizée for fruitful discussions. This project received funding from the European Union’s Horizon 2020 research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101034413.","external_id":{"pmid":["38349632"],"arxiv":["2311.11784"],"isi":["001161104900003"]},"title":"Correlation-induced viscous dissipation in concentrated electrolytes","article_processing_charge":"Yes (in subscription journal)","citation":{"mla":"Robin, Paul. “Correlation-Induced Viscous Dissipation in Concentrated Electrolytes.” <i>Journal of Chemical Physics</i>, vol. 160, no. 6, 064503, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0188215\">10.1063/5.0188215</a>.","apa":"Robin, P. (2024). Correlation-induced viscous dissipation in concentrated electrolytes. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0188215\">https://doi.org/10.1063/5.0188215</a>","short":"P. Robin, Journal of Chemical Physics 160 (2024).","chicago":"Robin, Paul. “Correlation-Induced Viscous Dissipation in Concentrated Electrolytes.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0188215\">https://doi.org/10.1063/5.0188215</a>.","ama":"Robin P. Correlation-induced viscous dissipation in concentrated electrolytes. <i>Journal of Chemical Physics</i>. 2024;160(6). doi:<a href=\"https://doi.org/10.1063/5.0188215\">10.1063/5.0188215</a>","ieee":"P. Robin, “Correlation-induced viscous dissipation in concentrated electrolytes,” <i>Journal of Chemical Physics</i>, vol. 160, no. 6. AIP Publishing, 2024.","ista":"Robin P. 2024. Correlation-induced viscous dissipation in concentrated electrolytes. Journal of Chemical Physics. 160(6), 064503."},"file_date_updated":"2024-02-27T08:12:52Z","doi":"10.1063/5.0188215","abstract":[{"text":"Electrostatic correlations between ions dissolved in water are known to impact their transport properties in numerous ways, from conductivity to ion selectivity. The effects of these correlations on the solvent itself remain, however, much less clear. In particular, the addition of salt has been consistently reported to affect the solution’s viscosity, but most modeling attempts fail to reproduce experimental data even at moderate salt concentrations. Here, we use an approach based on stochastic density functional theory, which accurately captures charge fluctuations and correlations. We derive a simple analytical expression for the viscosity correction in concentrated electrolytes, by directly linking it to the liquid’s structure factor. Our prediction compares quantitatively to experimental data at all temperatures and all salt concentrations up to the saturation limit. This universal link between the microscopic structure and viscosity allows us to shed light on the nanoscale dynamics of water and ions under highly concentrated and correlated conditions.","lang":"eng"}],"publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"corr_author":"1","has_accepted_license":"1","department":[{"_id":"EdHa"}],"project":[{"grant_number":"101034413","call_identifier":"H2020","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","name":"IST-BRIDGE: International postdoctoral program"}],"article_number":"064503","dataavailabilitystatement":"Data sharing is not applicable to this article as no new data were created. Data supporting the findings of this study are accessible in the literature, as indicated throughout the article.","oa_version":"Published Version","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","language":[{"iso":"eng"}],"month":"02","scopus_import":"1","intvolume":"       160","researchdata_availability":"not applicable","status":"public","year":"2024","issue":"6","type":"journal_article","date_created":"2024-02-25T23:00:55Z","oa":1,"date_published":"2024-02-14T00:00:00Z","publication_status":"published","arxiv":1,"fulldoi":"https://doi.org/10.1063/5.0188215","publication":"Journal of Chemical Physics","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"article_type":"original","pmid":1,"quality_controlled":"1","file":[{"file_name":"2024_JourChemicalPhysics_Robin.pdf","access_level":"open_access","date_created":"2024-02-27T08:12:52Z","checksum":"0a5e0ae70849bce674466fc054390ec0","relation":"main_file","date_updated":"2024-02-27T08:12:52Z","success":1,"content_type":"application/pdf","file_id":"15034","creator":"dernst","file_size":5452738}],"volume":160,"supplementarymaterial":"no","ec_funded":1,"das_tickbox":"1","author":[{"orcid":"0000-0002-5728-9189","last_name":"Robin","id":"48c58128-57b0-11ee-9095-dc28fd97fc1d","full_name":"Robin, Paul","first_name":"Paul"}],"isi":1,"day":"14"},{"day":"28","isi":1,"author":[{"first_name":"Michael","full_name":"Wassermair, Michael","last_name":"Wassermair","id":"23d132c4-4e98-11ef-b275-9e8d4cd8c917","orcid":"0009-0003-6339-4051"},{"last_name":"Kahl","first_name":"Gerhard","full_name":"Kahl, Gerhard"},{"last_name":"Roth","full_name":"Roth, Roland","first_name":"Roland"},{"last_name":"Archer","first_name":"Andrew J.","full_name":"Archer, Andrew J."}],"das_tickbox":"1","supplementarymaterial":"yes","volume":161,"file":[{"checksum":"f3874e64ef94e94b2376f00a1fee24c3","relation":"main_file","date_updated":"2024-10-07T11:25:00Z","access_level":"open_access","date_created":"2024-10-07T11:25:00Z","file_name":"2024_JourChemicalPhysics_Wassermair.pdf","file_size":15009000,"creator":"dernst","file_id":"18185","content_type":"application/pdf","success":1}],"quality_controlled":"1","pmid":1,"article_type":"original","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of chemical physics","fulldoi":"https://doi.org/10.1063/5.0226954","publication_status":"published","arxiv":1,"date_published":"2024-09-28T00:00:00Z","oa":1,"date_created":"2024-10-06T22:01:12Z","type":"journal_article","issue":"12","researchdata_availability":"upon request","status":"public","year":"2024","intvolume":"       161","scopus_import":"1","language":[{"iso":"eng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","month":"09","oa_version":"Published Version","dataavailabilitystatement":"The data that support the findings of this study are available from the corresponding author upon reasonable request.","article_number":"124503 ","department":[{"_id":"GradSch"}],"has_accepted_license":"1","corr_author":"1","abstract":[{"lang":"eng","text":"We investigate the phase ordering (pattern formation) of systems of two-dimensional core–shell particles using Monte Carlo (MC) computer simulations and classical density functional theory (DFT). The particles interact via a pair potential having a hard core and a repulsive square shoulder. Our simulations show that on cooling, the liquid state structure becomes increasingly characterized by long wavelength density modulations and on further cooling forms a variety of other phases, including clustered, striped, and other patterned phases. In DFT, the hard core part of the potential is treated using either fundamental measure theory or a simple local density approximation, whereas the soft shoulder is treated using the random phase approximation. The different DFTs are benchmarked using large-scale grand-canonical-MC and Gibbs-ensemble-MC simulations, demonstrating their predictive capabilities and shortcomings. We find that having the liquid state static structure factor S(k) for wavenumber k is sufficient to identify the Fourier modes governing both the liquid and solid phases. This allows us to identify from easier-to-obtain liquid state data the wavenumbers relevant to the periodic phases and to predict roughly where in the phase diagram these patterned phases arise."}],"publication_identifier":{"eissn":["1089-7690"]},"citation":{"mla":"Wassermair, Michael, et al. “Fingerprints of Ordered Self-Assembled Structures in the Liquid Phase of a Hard-Core, Square-Shoulder System.” <i>The Journal of Chemical Physics</i>, vol. 161, no. 12, 124503, AIP Publishing, 2024, doi:<a href=\"https://doi.org/10.1063/5.0226954\">10.1063/5.0226954</a>.","apa":"Wassermair, M., Kahl, G., Roth, R., &#38; Archer, A. J. (2024). Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0226954\">https://doi.org/10.1063/5.0226954</a>","chicago":"Wassermair, Michael, Gerhard Kahl, Roland Roth, and Andrew J. Archer. “Fingerprints of Ordered Self-Assembled Structures in the Liquid Phase of a Hard-Core, Square-Shoulder System.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2024. <a href=\"https://doi.org/10.1063/5.0226954\">https://doi.org/10.1063/5.0226954</a>.","short":"M. Wassermair, G. Kahl, R. Roth, A.J. Archer, The Journal of Chemical Physics 161 (2024).","ama":"Wassermair M, Kahl G, Roth R, Archer AJ. Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. <i>The Journal of chemical physics</i>. 2024;161(12). doi:<a href=\"https://doi.org/10.1063/5.0226954\">10.1063/5.0226954</a>","ieee":"M. Wassermair, G. Kahl, R. Roth, and A. J. Archer, “Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system,” <i>The Journal of chemical physics</i>, vol. 161, no. 12. AIP Publishing, 2024.","ista":"Wassermair M, Kahl G, Roth R, Archer AJ. 2024. Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system. The Journal of chemical physics. 161(12), 124503."},"doi":"10.1063/5.0226954","file_date_updated":"2024-10-07T11:25:00Z","article_processing_charge":"Yes (in subscription journal)","title":"Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system","external_id":{"isi":["001325268300004"],"pmid":["39344889"],"arxiv":["2409.06447"]},"acknowledgement":"The computational results presented here were enabled via a generous share of CPU time, offered by the Vienna Scientific Cluster (VSC) under Project No. 71263. The authors thank Ms. Katrin Muck for her guidance related to the use of HPC. A.J.A. gratefully acknowledges support from the EPSRC under Grant No. EP/P015689/1.","ddc":["530"],"date_updated":"2026-10-02T11:10:03Z","_id":"18174","publisher":"AIP Publishing"},{"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"abstract":[{"lang":"eng","text":"The elasticity of disordered and polydisperse polymer networks is a fundamental problem of soft matter physics that is still open. Here, we self-assemble polymer networks via simulations of a mixture of bivalent and tri- or tetravalent patchy particles, which result in an exponential strand length distribution analogous to that of experimental randomly cross-linked systems. After assembly, the network connectivity and topology are frozen and the resulting system is characterized. We find that the fractal structure of the network depends on the number density at which the assembly has been carried out, but that systems with the same mean valence and same assembly density have the same structural properties. Moreover, we compute the long-time limit of the mean-squared displacement, also known as the (squared) localization length, of the cross-links and of the middle monomers of the strands, showing that the dynamics of long strands is well described by the tube model. Finally, we find a relation connecting these two localization lengths at high density and connect the cross-link localization length to the shear modulus of the system."}],"doi":"10.1063/5.0134271","citation":{"ieee":"V. Sorichetti <i>et al.</i>, “Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks,” <i>Journal of Chemical Physics</i>, vol. 158, no. 7. American Institute of Physics, 2023.","ista":"Sorichetti V, Ninarello A, Ruiz-Franco J, Hugouvieux V, Zaccarelli E, Micheletti C, Kob W, Rovigatti L. 2023. Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks. Journal of Chemical Physics. 158(7), 074905.","chicago":"Sorichetti, Valerio, Andrea Ninarello, José Ruiz-Franco, Virginie Hugouvieux, Emanuela Zaccarelli, Cristian Micheletti, Walter Kob, and Lorenzo Rovigatti. “Structure and Elasticity of Model Disordered, Polydisperse, and Defect-Free Polymer Networks.” <i>Journal of Chemical Physics</i>. American Institute of Physics, 2023. <a href=\"https://doi.org/10.1063/5.0134271\">https://doi.org/10.1063/5.0134271</a>.","short":"V. Sorichetti, A. Ninarello, J. Ruiz-Franco, V. Hugouvieux, E. Zaccarelli, C. Micheletti, W. Kob, L. Rovigatti, Journal of Chemical Physics 158 (2023).","ama":"Sorichetti V, Ninarello A, Ruiz-Franco J, et al. Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks. <i>Journal of Chemical Physics</i>. 2023;158(7). doi:<a href=\"https://doi.org/10.1063/5.0134271\">10.1063/5.0134271</a>","mla":"Sorichetti, Valerio, et al. “Structure and Elasticity of Model Disordered, Polydisperse, and Defect-Free Polymer Networks.” <i>Journal of Chemical Physics</i>, vol. 158, no. 7, 074905, American Institute of Physics, 2023, doi:<a href=\"https://doi.org/10.1063/5.0134271\">10.1063/5.0134271</a>.","apa":"Sorichetti, V., Ninarello, A., Ruiz-Franco, J., Hugouvieux, V., Zaccarelli, E., Micheletti, C., … Rovigatti, L. (2023). Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks. <i>Journal of Chemical Physics</i>. American Institute of Physics. <a href=\"https://doi.org/10.1063/5.0134271\">https://doi.org/10.1063/5.0134271</a>"},"article_processing_charge":"No","department":[{"_id":"AnSa"}],"external_id":{"isi":["000936943800002"],"arxiv":["2211.04810"],"pmid":["36813705"]},"acknowledgement":"We thank Michael Lang for helpful discussions. We acknowledge financial support from the European Research Council (ERC Consolidator Grant No. 681597, MIMIC) and from LabEx NUMEV (Grant No. ANR-10-LABX-20) funded by the “Investissements d’Avenir” French Government program, managed by the French National Research Agency (ANR). W.K. is a senior member of the Institut Universitaire de France.","date_updated":"2023-10-03T11:31:51Z","_id":"12705","publisher":"American Institute of Physics","title":"Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks","oa_version":"Preprint","main_file_link":[{"url":"https://doi.org/10.48550/arXiv.2211.04810","open_access":"1"}],"scopus_import":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","month":"02","language":[{"iso":"eng"}],"article_number":"074905","publication":"Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0134271","arxiv":1,"publication_status":"published","type":"journal_article","issue":"7","year":"2023","status":"public","intvolume":"       158","date_published":"2023-02-21T00:00:00Z","oa":1,"date_created":"2023-03-05T23:01:05Z","day":"21","isi":1,"author":[{"full_name":"Sorichetti, Valerio","first_name":"Valerio","last_name":"Sorichetti","orcid":"0000-0002-9645-6576","id":"ef8a92cb-c7b6-11ec-8bea-e1fd5847bc5b"},{"last_name":"Ninarello","full_name":"Ninarello, Andrea","first_name":"Andrea"},{"last_name":"Ruiz-Franco","full_name":"Ruiz-Franco, José","first_name":"José"},{"full_name":"Hugouvieux, Virginie","first_name":"Virginie","last_name":"Hugouvieux"},{"full_name":"Zaccarelli, Emanuela","first_name":"Emanuela","last_name":"Zaccarelli"},{"full_name":"Micheletti, Cristian","first_name":"Cristian","last_name":"Micheletti"},{"last_name":"Kob","first_name":"Walter","full_name":"Kob, Walter"},{"first_name":"Lorenzo","full_name":"Rovigatti, Lorenzo","last_name":"Rovigatti"}],"quality_controlled":"1","pmid":1,"article_type":"original","volume":158},{"scopus_import":"1","month":"04","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"Published Version","article_number":"134301","project":[{"grant_number":"801770","call_identifier":"H2020","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle"}],"department":[{"_id":"MiLe"}],"has_accepted_license":"1","abstract":[{"lang":"eng","text":"The angulon, a quasiparticle formed by a quantum rotor dressed by the excitations of a many-body bath, can be used to describe an impurity rotating in a fluid or solid environment. Here, we propose a coherent state ansatz in the co-rotating frame, which provides a comprehensive theoretical description of angulons. We reveal the quasiparticle properties, such as energies, quasiparticle weights, and spectral functions, and show that our ansatz yields a persistent decrease in the impurity’s rotational constant due to many-body dressing, which is consistent with experimental observations. From our study, a picture of the angulon emerges as an effective spin interacting with a magnetic field that is self-consistently generated by the molecule’s rotation. Moreover, we discuss rotational spectroscopy, which focuses on the response of rotating molecules to a laser perturbation in the linear response regime. Importantly, we take into account initial-state interactions that have been neglected in prior studies and reveal their impact on the excitation spectrum. To examine the angulon instability regime, we use a single-excitation ansatz and obtain results consistent with experiments, in which a broadening of spectral lines is observed while phonon wings remain highly suppressed due to initial-state interactions."}],"publication_identifier":{"eissn":["1089-7690"]},"file_date_updated":"2023-04-17T07:28:38Z","citation":{"mla":"Zeng, Zhongda, et al. “Variational Theory of Angulons and Their Rotational Spectroscopy.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 13, 134301, American Institute of Physics, 2023, doi:<a href=\"https://doi.org/10.1063/5.0135893\">10.1063/5.0135893</a>.","apa":"Zeng, Z., Yakaboylu, E., Lemeshko, M., Shi, T., &#38; Schmidt, R. (2023). Variational theory of angulons and their rotational spectroscopy. <i>The Journal of Chemical Physics</i>. American Institute of Physics. <a href=\"https://doi.org/10.1063/5.0135893\">https://doi.org/10.1063/5.0135893</a>","chicago":"Zeng, Zhongda, Enderalp Yakaboylu, Mikhail Lemeshko, Tao Shi, and Richard Schmidt. “Variational Theory of Angulons and Their Rotational Spectroscopy.” <i>The Journal of Chemical Physics</i>. American Institute of Physics, 2023. <a href=\"https://doi.org/10.1063/5.0135893\">https://doi.org/10.1063/5.0135893</a>.","short":"Z. Zeng, E. Yakaboylu, M. Lemeshko, T. Shi, R. Schmidt, The Journal of Chemical Physics 158 (2023).","ama":"Zeng Z, Yakaboylu E, Lemeshko M, Shi T, Schmidt R. Variational theory of angulons and their rotational spectroscopy. <i>The Journal of Chemical Physics</i>. 2023;158(13). doi:<a href=\"https://doi.org/10.1063/5.0135893\">10.1063/5.0135893</a>","ieee":"Z. Zeng, E. Yakaboylu, M. Lemeshko, T. Shi, and R. Schmidt, “Variational theory of angulons and their rotational spectroscopy,” <i>The Journal of Chemical Physics</i>, vol. 158, no. 13. American Institute of Physics, 2023.","ista":"Zeng Z, Yakaboylu E, Lemeshko M, Shi T, Schmidt R. 2023. Variational theory of angulons and their rotational spectroscopy. The Journal of Chemical Physics. 158(13), 134301."},"doi":"10.1063/5.0135893","article_processing_charge":"No","title":"Variational theory of angulons and their rotational spectroscopy","external_id":{"pmid":["37031113"],"arxiv":["2211.08070"],"isi":["000970038800001"]},"acknowledgement":"We thank Ignacio Cirac, Christian Schmauder, and Henrik Stapelfeldt for their valuable discussions. We acknowledge support by the Max Planck Society and the Deutsche Forschungsgemeinschaft under Germany’s Excellence Strategy EXC 2181/1—390900948 (the Heidelberg STRUCTURES Excellence Cluster). M.L. acknowledges support from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). T.S. is supported by the National Key Research and Development Program of China (Grant No. 2017YFA0718304) and the National Natural Science Foundation of China (Grant Nos. 11974363, 12135018, and 12047503).","date_updated":"2025-04-23T08:55:25Z","ddc":["530"],"_id":"12831","publisher":"American Institute of Physics","day":"07","isi":1,"author":[{"last_name":"Zeng","first_name":"Zhongda","full_name":"Zeng, Zhongda"},{"full_name":"Yakaboylu, Enderalp","first_name":"Enderalp","orcid":"0000-0001-5973-0874","id":"38CB71F6-F248-11E8-B48F-1D18A9856A87","last_name":"Yakaboylu"},{"orcid":"0000-0002-6990-7802","last_name":"Lemeshko","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","full_name":"Lemeshko, Mikhail","first_name":"Mikhail"},{"last_name":"Shi","first_name":"Tao","full_name":"Shi, Tao"},{"full_name":"Schmidt, Richard","first_name":"Richard","last_name":"Schmidt"}],"ec_funded":1,"volume":158,"file":[{"checksum":"8d801babea4df48e08895c76571bb19e","relation":"main_file","date_updated":"2023-04-17T07:28:38Z","file_name":"2023_JourChemicalPhysics_Zeng.pdf","access_level":"open_access","date_created":"2023-04-17T07:28:38Z","creator":"dernst","file_size":7388057,"success":1,"file_id":"12841","content_type":"application/pdf"}],"quality_controlled":"1","pmid":1,"article_type":"original","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0135893","arxiv":1,"publication_status":"published","date_published":"2023-04-07T00:00:00Z","oa":1,"date_created":"2023-04-16T22:01:07Z","type":"journal_article","issue":"13","status":"public","year":"2023","intvolume":"       158"},{"volume":159,"quality_controlled":"1","file":[{"file_id":"14322","content_type":"application/pdf","success":1,"file_size":5749653,"creator":"acappell","date_created":"2023-09-13T09:34:20Z","access_level":"open_access","file_name":"104103_1_5.0165806.pdf","relation":"main_file","date_updated":"2023-09-13T09:34:20Z","checksum":"507ab65ab29e2c987c94cabad7c5370b"}],"article_type":"original","pmid":1,"day":"11","author":[{"last_name":"Al Hyder","id":"d1c405be-ae15-11ed-8510-ccf53278162e","full_name":"Al Hyder, Ragheed","first_name":"Ragheed"},{"first_name":"Alberto","full_name":"Cappellaro, Alberto","id":"9d13b3cb-30a2-11eb-80dc-f772505e8660","orcid":"0000-0001-6110-2359","last_name":"Cappellaro"},{"orcid":"0000-0002-6990-7802","id":"37CB05FA-F248-11E8-B48F-1D18A9856A87","last_name":"Lemeshko","first_name":"Mikhail","full_name":"Lemeshko, Mikhail"},{"last_name":"Volosniev","id":"37D278BC-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0003-0393-5525","first_name":"Artem","full_name":"Volosniev, Artem"}],"isi":1,"ec_funded":1,"oa":1,"date_published":"2023-09-11T00:00:00Z","date_created":"2023-09-13T09:25:09Z","issue":"10","type":"journal_article","intvolume":"       159","status":"public","year":"2023","publication":"The Journal of Chemical Physics","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"arxiv":1,"publication_status":"published","fulldoi":"https://doi.org/10.1063/5.0165806","article_number":"104103","project":[{"grant_number":"101062862","name":"Non-Equilibrium Field Theory of Molecular Rotations","_id":"bd7b5202-d553-11ed-ba76-9b1c1b258338"},{"grant_number":"801770","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle","call_identifier":"H2020"}],"scopus_import":"1","language":[{"iso":"eng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","month":"09","oa_version":"Published Version","title":"Achiral dipoles on a ferromagnet can affect its magnetization direction","acknowledgement":"We thank Zhanybek Alpichshev, Mohammad Reza Safari, Binghai Yan, and Yossi Paltiel for enlightening discussions.\r\nM.L. acknowledges support from the European Research Council (ERC) Starting Grant No. 801770 (ANGULON). A. C. received funding from the European Union’s Horizon Europe research and innovation program under the Marie Skłodowska-Curie Grant Agreement No. 101062862 - NeqMolRot.","external_id":{"isi":["001133333600011"],"pmid":["37694742"],"arxiv":["2306.17592"]},"publisher":"AIP Publishing","_id":"14321","date_updated":"2025-09-09T12:57:42Z","ddc":["530"],"has_accepted_license":"1","department":[{"_id":"MiLe"}],"corr_author":"1","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"citation":{"ama":"Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. Achiral dipoles on a ferromagnet can affect its magnetization direction. <i>The Journal of Chemical Physics</i>. 2023;159(10). doi:<a href=\"https://doi.org/10.1063/5.0165806\">10.1063/5.0165806</a>","short":"R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical Physics 159 (2023).","chicago":"Al Hyder, Ragheed, Alberto Cappellaro, Mikhail Lemeshko, and Artem Volosniev. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0165806\">https://doi.org/10.1063/5.0165806</a>.","ista":"Al Hyder R, Cappellaro A, Lemeshko M, Volosniev A. 2023. Achiral dipoles on a ferromagnet can affect its magnetization direction. The Journal of Chemical Physics. 159(10), 104103.","ieee":"R. Al Hyder, A. Cappellaro, M. Lemeshko, and A. Volosniev, “Achiral dipoles on a ferromagnet can affect its magnetization direction,” <i>The Journal of Chemical Physics</i>, vol. 159, no. 10. AIP Publishing, 2023.","apa":"Al Hyder, R., Cappellaro, A., Lemeshko, M., &#38; Volosniev, A. (2023). Achiral dipoles on a ferromagnet can affect its magnetization direction. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0165806\">https://doi.org/10.1063/5.0165806</a>","mla":"Al Hyder, Ragheed, et al. “Achiral Dipoles on a Ferromagnet Can Affect Its Magnetization Direction.” <i>The Journal of Chemical Physics</i>, vol. 159, no. 10, 104103, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0165806\">10.1063/5.0165806</a>."},"doi":"10.1063/5.0165806","file_date_updated":"2023-09-13T09:34:20Z","abstract":[{"text":"We demonstrate the possibility of a coupling between the magnetization direction of a ferromagnet and the tilting angle of adsorbed achiral molecules. To illustrate the mechanism of the coupling, we analyze a minimal Stoner model that includes Rashba spin–orbit coupling due to the electric field on the surface of the ferromagnet. The proposed mechanism allows us to study magnetic anisotropy of the system with an extended Stoner–Wohlfarth model and argue that adsorbed achiral molecules can change magnetocrystalline anisotropy of the substrate. Our research aims to motivate further experimental studies of the current-free chirality induced spin selectivity effect involving both enantiomers.","lang":"eng"}],"publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"article_processing_charge":"Yes (in subscription journal)"},{"month":"04","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","language":[{"iso":"eng"}],"scopus_import":"1","oa_version":"Published Version","dataavailabilitystatement":"Additional simulation details are provided in the supplementary material. All Python scripts and simulation input files generated for the study are in the supplementary material repository at https://github.com/BingqingCheng/mu-adsorption. Scripts for the S0 analysis are at https://github.com/BingqingCheng/S0.","article_number":"161101 ","corr_author":"1","department":[{"_id":"BiCh"}],"has_accepted_license":"1","article_processing_charge":"No","publication_identifier":{"eissn":["1089-7690"]},"abstract":[{"lang":"eng","text":"The chemical potential of adsorbed or confined fluids provides insight into their unique thermodynamic properties and determines adsorption isotherms. However, it is often difficult to compute this quantity from atomistic simulations using existing statistical mechanical methods. We introduce a computational framework that utilizes static structure factors, thermodynamic integration, and free energy perturbation for calculating the absolute chemical potential of fluids. For demonstration, we apply the method to compute the adsorption isotherms of carbon dioxide in a metal-organic framework and water in carbon nanotubes."}],"doi":"10.1063/5.0146711","citation":{"apa":"Schmid, R., &#38; Cheng, B. (2023). Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>","mla":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16, 161101, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>.","ista":"Schmid R, Cheng B. 2023. Computing chemical potentials of adsorbed or confined fluids. The Journal of Chemical Physics. 158(16), 161101.","ieee":"R. Schmid and B. Cheng, “Computing chemical potentials of adsorbed or confined fluids,” <i>The Journal of Chemical Physics</i>, vol. 158, no. 16. AIP Publishing, 2023.","ama":"Schmid R, Cheng B. Computing chemical potentials of adsorbed or confined fluids. <i>The Journal of Chemical Physics</i>. 2023;158(16). doi:<a href=\"https://doi.org/10.1063/5.0146711\">10.1063/5.0146711</a>","short":"R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).","chicago":"Schmid, Rochus, and Bingqing Cheng. “Computing Chemical Potentials of Adsorbed or Confined Fluids.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0146711\">https://doi.org/10.1063/5.0146711</a>."},"file_date_updated":"2023-05-08T07:44:49Z","title":"Computing chemical potentials of adsorbed or confined fluids","ddc":["540"],"date_updated":"2026-08-07T10:55:19Z","_id":"12912","publisher":"AIP Publishing","external_id":{"arxiv":["2302.01297"],"pmid":["37093149"],"isi":["001010676000010"]},"acknowledgement":"We thank Aleks Reinhardt and Daan Frenkel for their insightful comments and suggestions on the article. B.C. acknowledges the resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1.","isi":1,"author":[{"last_name":"Schmid","first_name":"Rochus","full_name":"Schmid, Rochus"},{"orcid":"0000-0002-3584-9632","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","last_name":"Cheng","first_name":"Bingqing","full_name":"Cheng, Bingqing"}],"day":"24","das_tickbox":"1","supplementarymaterial":"yes","volume":158,"pmid":1,"article_type":"original","file":[{"success":1,"file_id":"12918","content_type":"application/pdf","creator":"dernst","file_size":6499468,"file_name":"2023_JourChemicalPhysics_Schmid.pdf","date_created":"2023-05-08T07:44:49Z","access_level":"open_access","date_updated":"2023-05-08T07:44:49Z","relation":"main_file","checksum":"4ab8c965f2fa4e17920bfa846847f137"}],"quality_controlled":"1","fulldoi":"https://doi.org/10.1063/5.0146711","publication_status":"published","arxiv":1,"tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of Chemical Physics","date_created":"2023-05-07T22:01:03Z","date_published":"2023-04-24T00:00:00Z","oa":1,"status":"public","researchdata_availability":"yes","year":"2023","intvolume":"       158","related_material":{"link":[{"relation":"software","url":"https://github.com/BingqingCheng/mu-adsorption"},{"url":"https://github.com/BingqingCheng/S0","relation":"software"}]},"type":"journal_article","issue":"16"},{"department":[{"_id":"BiCh"}],"has_accepted_license":"1","corr_author":"1","abstract":[{"lang":"eng","text":"Computing the solubility of crystals in a solvent using atomistic simulations is notoriously challenging due to the complexities and convergence issues associated with free-energy methods, as well as the slow equilibration in direct-coexistence simulations. This paper introduces a molecular-dynamics workflow that simplifies and robustly computes the solubility of molecular or ionic crystals. This method is considerably more straightforward than the state-of-the-art, as we have streamlined and optimised each step of the process. Specifically, we calculate the chemical potential of the crystal using the gas-phase molecule as a reference state, and employ the S0 method to determine the concentration dependence of the chemical potential of the solute. We use this workflow to predict the solubilities of sodium chloride in water, urea polymorphs in water, and paracetamol polymorphs in both water and ethanol. Our findings indicate that the predicted solubility is sensitive to the chosen potential energy surface. Furthermore, we note that the harmonic approximation often fails for both molecular crystals and gas molecules at or above room temperature, and that the assumption of an ideal solution becomes less valid for highly soluble substances."}],"publication_identifier":{"issn":["0021-9606"],"eissn":["1089-7690"]},"file_date_updated":"2023-11-28T08:39:06Z","citation":{"mla":"Reinhardt, Aleks, et al. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>, vol. 159, no. 18, 184110, AIP Publishing, 2023, doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>.","apa":"Reinhardt, A., Chew, P. Y., &#38; Cheng, B. (2023). A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>","ieee":"A. Reinhardt, P. Y. Chew, and B. Cheng, “A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals,” <i>Journal of Chemical Physics</i>, vol. 159, no. 18. AIP Publishing, 2023.","ista":"Reinhardt A, Chew PY, Cheng B. 2023. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. Journal of Chemical Physics. 159(18), 184110.","chicago":"Reinhardt, Aleks, Pin Yu Chew, and Bingqing Cheng. “A Streamlined Molecular-Dynamics Workflow for Computing Solubilities of Molecular and Ionic Crystals.” <i>Journal of Chemical Physics</i>. AIP Publishing, 2023. <a href=\"https://doi.org/10.1063/5.0173341\">https://doi.org/10.1063/5.0173341</a>.","short":"A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).","ama":"Reinhardt A, Chew PY, Cheng B. A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals. <i>Journal of Chemical Physics</i>. 2023;159(18). doi:<a href=\"https://doi.org/10.1063/5.0173341\">10.1063/5.0173341</a>"},"doi":"10.1063/5.0173341","article_processing_charge":"Yes (in subscription journal)","title":"A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals","external_id":{"isi":["001137066700001"],"pmid":["37962445"],"arxiv":["2308.10886"]},"acknowledgement":"A.R. and B.C. acknowledge resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by EPSRC Tier-2 capital Grant No. EP/P020259/1. P.Y.C. acknowledges support from the Ernest Oppenheimer Fund and the Winton Programme for the Physics of Sustainability.","ddc":["530","540"],"date_updated":"2026-08-07T11:07:46Z","publisher":"AIP Publishing","_id":"14603","scopus_import":"1","language":[{"iso":"eng"}],"month":"11","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","oa_version":"Published Version","dataavailabilitystatement":"Simulation input files necessary to reproduce the study and Python data analysis scripts are available in the SI repository at https://github.com/BingqingCheng/solubility, and on Zenodo at http://doi.org/10.5281/zenodo.8398093.","article_number":"184110","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"Journal of Chemical Physics","fulldoi":"https://doi.org/10.1063/5.0173341","arxiv":1,"publication_status":"published","date_published":"2023-11-14T00:00:00Z","oa":1,"date_created":"2023-11-26T23:00:54Z","type":"journal_article","issue":"18","status":"public","researchdata_availability":"yes","year":"2023","intvolume":"       159","related_material":{"record":[{"status":"public","relation":"research_data","id":"14619"}]},"day":"14","isi":1,"author":[{"last_name":"Reinhardt","first_name":"Aleks","full_name":"Reinhardt, Aleks"},{"first_name":"Pin Yu","full_name":"Chew, Pin Yu","last_name":"Chew"},{"full_name":"Cheng, Bingqing","first_name":"Bingqing","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"}],"das_tickbox":"1","supplementarymaterial":"no","volume":159,"file":[{"creator":"dernst","file_size":6276059,"success":1,"file_id":"14620","content_type":"application/pdf","date_updated":"2023-11-28T08:39:06Z","relation":"main_file","checksum":"f668ee0d07096eef81159d05bc27aabc","file_name":"2023_JourChemicalPhysics_Reinhardt.pdf","date_created":"2023-11-28T08:39:06Z","access_level":"open_access"}],"quality_controlled":"1","pmid":1,"article_type":"original"},{"ec_funded":1,"isi":1,"author":[{"id":"9c805cd2-4b75-11ec-a374-db6dd0ed57fa","orcid":" 0000-0002-8843-9485 ","last_name":"Palaia","first_name":"Ivan","full_name":"Palaia, Ivan"},{"id":"bf63d406-f056-11eb-b41d-f263a6566d8b","last_name":"Šarić","orcid":"0000-0002-7854-2139","full_name":"Šarić, Anđela","first_name":"Anđela"}],"day":"16","pmid":1,"article_type":"original","file":[{"file_size":6387208,"creator":"dernst","content_type":"application/pdf","file_id":"11405","success":1,"date_updated":"2022-05-23T07:45:33Z","relation":"main_file","checksum":"7fada58059676a4bb0944b82247af740","date_created":"2022-05-23T07:45:33Z","access_level":"open_access","file_name":"2022_JourChemPhysics_Palaia.pdf"}],"quality_controlled":"1","volume":156,"fulldoi":"https://doi.org/10.1063/5.0087769","publication_status":"published","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication":"The Journal of Chemical Physics","year":"2022","status":"public","intvolume":"       156","type":"journal_article","issue":"19","date_created":"2022-05-22T17:04:48Z","date_published":"2022-05-16T00:00:00Z","oa":1,"oa_version":"Published Version","month":"05","language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","scopus_import":"1","project":[{"grant_number":"802960","call_identifier":"H2020","name":"Non-Equilibrium Protein Assembly: from Building Blocks to Biological Machines","_id":"eba2549b-77a9-11ec-83b8-a81e493eae4e"},{"call_identifier":"H2020","name":"IST-BRIDGE: International postdoctoral program","_id":"fc2ed2f7-9c52-11eb-aca3-c01059dda49c","grant_number":"101034413"}],"article_number":"194902","article_processing_charge":"No","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"abstract":[{"text":"By varying the concentration of molecules in the cytoplasm or on the membrane, cells can induce the formation of condensates and liquid droplets, similar to phase separation. Their thermodynamics, much studied, depends on the mutual interactions between microscopic constituents. Here, we focus on the kinetics and size control of 2D clusters, forming on membranes. Using molecular dynamics of patchy colloids, we model a system of two species of proteins, giving origin to specific heterotypic bonds. We find that concentrations, together with valence and bond strength, control both the size and the growth time rate of the clusters. In particular, if one species is in large excess, it gradually saturates the binding sites of the other species; the system then becomes kinetically arrested and cluster coarsening slows down or stops, thus yielding effective size selection. This phenomenology is observed both in solid and fluid clusters, which feature additional generic homotypic interactions and are reminiscent of the ones observed on biological membranes.","lang":"eng"}],"file_date_updated":"2022-05-23T07:45:33Z","doi":"10.1063/5.0087769","citation":{"apa":"Palaia, I., &#38; Šarić, A. (2022). Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0087769\">https://doi.org/10.1063/5.0087769</a>","mla":"Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” <i>The Journal of Chemical Physics</i>, vol. 156, no. 19, 194902, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0087769\">10.1063/5.0087769</a>.","ista":"Palaia I, Šarić A. 2022. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. The Journal of Chemical Physics. 156(19), 194902.","ieee":"I. Palaia and A. Šarić, “Controlling cluster size in 2D phase-separating binary mixtures with specific interactions,” <i>The Journal of Chemical Physics</i>, vol. 156, no. 19. AIP Publishing, 2022.","ama":"Palaia I, Šarić A. Controlling cluster size in 2D phase-separating binary mixtures with specific interactions. <i>The Journal of Chemical Physics</i>. 2022;156(19). doi:<a href=\"https://doi.org/10.1063/5.0087769\">10.1063/5.0087769</a>","chicago":"Palaia, Ivan, and Anđela Šarić. “Controlling Cluster Size in 2D Phase-Separating Binary Mixtures with Specific Interactions.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0087769\">https://doi.org/10.1063/5.0087769</a>.","short":"I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022)."},"keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"corr_author":"1","department":[{"_id":"AnSa"}],"has_accepted_license":"1","ddc":["540"],"date_updated":"2025-06-11T14:00:32Z","_id":"11400","publisher":"AIP Publishing","external_id":{"pmid":["35597653"],"isi":["000797236000004"]},"acknowledgement":"The authors thank Longhui Zeng and Xiaolei Su (Yale University) for bringing the topic to their attention and for useful comments. This work has received funding from the European Research Council under the European Union’s Horizon\r\n2020 research and innovation program (ERC Grant No. 802960 and Marie Skłodowska-Curie Grant No. 101034413). The authors are grateful to the UK Materials and Molecular Modeling Hub for computational resources, which is partially funded by EPSRC (Grant Nos. EP/P020194/1 and EP/T022213/1). The authors acknowledge support from ISTA and from the Royal Society (Grant No. UF160266).","title":"Controlling cluster size in 2D phase-separating binary mixtures with specific interactions"},{"fulldoi":"https://doi.org/10.1063/5.0079844","arxiv":1,"publication_status":"published","publication":"The Journal of chemical physics","date_created":"2022-03-06T23:01:53Z","date_published":"2022-02-16T00:00:00Z","oa":1,"researchdata_availability":"yes","year":"2022","status":"public","intvolume":"       156","type":"journal_article","issue":"7","isi":1,"author":[{"full_name":"Lee, Jacob G.","first_name":"Jacob G.","last_name":"Lee"},{"last_name":"Pickard","first_name":"Chris J.","full_name":"Pickard, Chris J."},{"last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632","full_name":"Cheng, Bingqing","first_name":"Bingqing"}],"day":"16","das_tickbox":"1","supplementarymaterial":"yes","volume":156,"pmid":1,"article_type":"original","quality_controlled":"1","corr_author":"1","department":[{"_id":"BiCh"}],"article_processing_charge":"No","publication_identifier":{"eissn":["1089-7690"]},"abstract":[{"lang":"eng","text":"Titanium dioxide has been extensively studied in the rutile or anatase phase, while its high-pressure phases are less well-understood, despite that many are thought to have interesting optical, mechanical, and electrochemical properties. First-principles methods, such as density functional theory (DFT), are often used to compute the enthalpies of TiO2 phases at 0 K, but they are expensive and, thus, impractical for long time scale and large system-size simulations at finite temperatures. On the other hand, cheap empirical potentials fail to capture the relative stabilities of various polymorphs. To model the thermodynamic behaviors of ambient and high-pressure phases of TiO2, we design an empirical model as a baseline and then train a machine learning potential based on the difference between the DFT data and the empirical model. This so-called Δ-learning potential contains long-range electrostatic interactions and predicts the 0 K enthalpies of stable TiO2 phases that are in good agreement with DFT. We construct a pressure–temperature phase diagram of TiO2 in the range 0 < P < 70 GPa and 100 < T < 1500 K. We then simulate dynamic phase transition processes by compressing anatase at different temperatures. At 300 K, we predominantly observe an anatase-to-baddeleyite transformation at about 20 GPa via a martensitic two-step mechanism with a highly ordered and collective atomic motion. At 2000 K, anatase can transform into cotunnite around 45–55 GPa in a thermally activated and probabilistic manner, accompanied by diffusive movement of oxygen atoms. The pressures computed for these transitions show good agreement with experiments. Our results shed light on how to synthesize and stabilize high-pressure TiO2 phases, and our method is generally applicable to other functional materials with multiple polymorphs."}],"doi":"10.1063/5.0079844","citation":{"mla":"Lee, Jacob G., et al. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” <i>The Journal of Chemical Physics</i>, vol. 156, no. 7, 074106, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0079844\">10.1063/5.0079844</a>.","apa":"Lee, J. G., Pickard, C. J., &#38; Cheng, B. (2022). High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0079844\">https://doi.org/10.1063/5.0079844</a>","short":"J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).","chicago":"Lee, Jacob G., Chris J. Pickard, and Bingqing Cheng. “High-Pressure Phase Behaviors of Titanium Dioxide Revealed by a Δ-Learning Potential.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0079844\">https://doi.org/10.1063/5.0079844</a>.","ama":"Lee JG, Pickard CJ, Cheng B. High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential. <i>The Journal of chemical physics</i>. 2022;156(7). doi:<a href=\"https://doi.org/10.1063/5.0079844\">10.1063/5.0079844</a>","ieee":"J. G. Lee, C. J. Pickard, and B. Cheng, “High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential,” <i>The Journal of chemical physics</i>, vol. 156, no. 7. AIP Publishing, 2022.","ista":"Lee JG, Pickard CJ, Cheng B. 2022. High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential. The Journal of chemical physics. 156(7), 074106."},"title":"High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential","date_updated":"2026-08-07T11:17:03Z","publisher":"AIP Publishing","_id":"10827","external_id":{"arxiv":["2111.12968"],"pmid":["35183078"],"isi":["000796704500014"]},"acknowledgement":"J.G.L. and B.C. acknowledge the resources provided by the Cambridge Tier-2 system operated by the University of Cambridge Research Computing Service funded by the EPSRC Tier-2 capital (Grant No. EP/P020259/1).","month":"02","user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","language":[{"iso":"eng"}],"scopus_import":"1","main_file_link":[{"open_access":"1","url":"https://arxiv.org/abs/2111.12968"}],"oa_version":"Preprint","dataavailabilitystatement":"All original data generated for the study and the Δ-learning potential for TiO2 constructed in this study are in the SI repository at https://github.com/jacobglee1/tio2-mlp.","article_number":"074106"},{"day":"30","author":[{"first_name":"Bingqing","full_name":"Cheng, Bingqing","last_name":"Cheng","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9","orcid":"0000-0002-3584-9632"}],"isi":1,"das_tickbox":"1","volume":157,"supplementarymaterial":"yes","quality_controlled":"1","file":[{"file_name":"2022_JourChemPhysics_Cheng.pdf","access_level":"open_access","date_created":"2023-01-30T09:07:00Z","checksum":"b0915b706568a663a9a372fca24adf35","date_updated":"2023-01-30T09:07:00Z","relation":"main_file","success":1,"content_type":"application/pdf","file_id":"12441","creator":"dernst","file_size":4402384}],"article_type":"original","pmid":1,"publication":"The Journal of Chemical Physics","tmp":{"image":"/images/cc_by.png","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode"},"publication_status":"published","fulldoi":"https://doi.org/10.1063/5.0107059","oa":1,"date_published":"2022-09-30T00:00:00Z","date_created":"2023-01-16T09:56:20Z","issue":"12","type":"journal_article","intvolume":"       157","related_material":{"link":[{"url":"https://github.com/ BingqingCheng/S0","relation":"software"}]},"status":"public","year":"2022","researchdata_availability":"yes","scopus_import":"1","language":[{"iso":"eng"}],"user_id":"317138e5-6ab7-11ef-aa6d-ffef3953e345","month":"09","oa_version":"Published Version","article_number":"121101","dataavailabilitystatement":"All PYTHON scripts and simulation input files generated for the study are in the SI repository https://github.com/BingqingCheng/S0, Ref. 29.\r\n29. B. Cheng, https://github.com/BingqingCheng/S0 “Data repository for the S0 method” (2020).","has_accepted_license":"1","department":[{"_id":"BiCh"}],"corr_author":"1","keyword":["Physical and Theoretical Chemistry","General Physics and Astronomy"],"file_date_updated":"2023-01-30T09:07:00Z","citation":{"apa":"Cheng, B. (2022). Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>","mla":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12, 121101, AIP Publishing, 2022, doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>.","ista":"Cheng B. 2022. Computing chemical potentials of solutions from structure factors. The Journal of Chemical Physics. 157(12), 121101.","ieee":"B. Cheng, “Computing chemical potentials of solutions from structure factors,” <i>The Journal of Chemical Physics</i>, vol. 157, no. 12. AIP Publishing, 2022.","ama":"Cheng B. Computing chemical potentials of solutions from structure factors. <i>The Journal of Chemical Physics</i>. 2022;157(12). doi:<a href=\"https://doi.org/10.1063/5.0107059\">10.1063/5.0107059</a>","short":"B. Cheng, The Journal of Chemical Physics 157 (2022).","chicago":"Cheng, Bingqing. “Computing Chemical Potentials of Solutions from Structure Factors.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2022. <a href=\"https://doi.org/10.1063/5.0107059\">https://doi.org/10.1063/5.0107059</a>."},"doi":"10.1063/5.0107059","publication_identifier":{"eissn":["1089-7690"],"issn":["0021-9606"]},"abstract":[{"lang":"eng","text":"The chemical potential of a component in a solution is defined as the free energy change as the amount of that component changes. Computing this fundamental thermodynamic property from atomistic simulations is notoriously difficult because of the convergence issues involved in free energy methods and finite size effects. This Communication presents the so-called S0 method, which can be used to obtain chemical potentials from static structure factors computed from equilibrium molecular dynamics simulations under the isothermal–isobaric ensemble. This new method is demonstrated on the systems of binary Lennard-Jones particles, urea–water mixtures, a NaCl aqueous solution, and a high-pressure carbon–hydrogen mixture. "}],"article_processing_charge":"No","title":"Computing chemical potentials of solutions from structure factors","acknowledgement":"I thank Daan Frenkel for providing feedback on an early draft and for stimulating discussions, Debashish Mukherji and Robinson Cortes-Huerto for sharing the trajectories for urea–water mixtures, and Aleks Reinhardt for useful suggestions on the manuscript.","external_id":{"isi":["000862856000003"],"pmid":["36182422"]},"_id":"12249","publisher":"AIP Publishing","date_updated":"2026-08-07T11:22:29Z","ddc":["530","540"]},{"language":[{"iso":"eng"}],"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","month":"05","scopus_import":"1","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1063/5.0005194"}],"oa_version":"Published Version","article_number":"204905","project":[{"grant_number":"665385","name":"International IST Doctoral Program","_id":"2564DBCA-B435-11E9-9278-68D0E5697425","call_identifier":"H2020"}],"department":[{"_id":"MiLe"}],"article_processing_charge":"No","abstract":[{"text":"When short-range attractions are combined with long-range repulsions in colloidal particle systems, complex microphases can emerge. Here, we study a system of isotropic particles, which can form lamellar structures or a disordered fluid phase when temperature is varied. We show that, at equilibrium, the lamellar structure crystallizes, while out of equilibrium, the system forms a variety of structures at different shear rates and temperatures above melting. The shear-induced ordering is analyzed by means of principal component analysis and artificial neural networks, which are applied to data of reduced dimensionality. Our results reveal the possibility of inducing ordering by shear, potentially providing a feasible route to the fabrication of ordered lamellar structures from isotropic particles.","lang":"eng"}],"publication_identifier":{"eissn":["1089-7690"]},"doi":"10.1063/5.0005194","citation":{"ieee":"J. Pȩkalski, W. Rzadkowski, and A. Z. Panagiotopoulos, “Shear-induced ordering in systems with competing interactions: A machine learning study,” <i>The Journal of chemical physics</i>, vol. 152, no. 20. AIP Publishing, 2020.","ista":"Pȩkalski J, Rzadkowski W, Panagiotopoulos AZ. 2020. Shear-induced ordering in systems with competing interactions: A machine learning study. The Journal of chemical physics. 152(20), 204905.","short":"J. Pȩkalski, W. Rzadkowski, A.Z. Panagiotopoulos, The Journal of Chemical Physics 152 (2020).","chicago":"Pȩkalski, J., Wojciech Rzadkowski, and A. Z. Panagiotopoulos. “Shear-Induced Ordering in Systems with Competing Interactions: A Machine Learning Study.” <i>The Journal of Chemical Physics</i>. AIP Publishing, 2020. <a href=\"https://doi.org/10.1063/5.0005194\">https://doi.org/10.1063/5.0005194</a>.","ama":"Pȩkalski J, Rzadkowski W, Panagiotopoulos AZ. Shear-induced ordering in systems with competing interactions: A machine learning study. <i>The Journal of chemical physics</i>. 2020;152(20). doi:<a href=\"https://doi.org/10.1063/5.0005194\">10.1063/5.0005194</a>","mla":"Pȩkalski, J., et al. “Shear-Induced Ordering in Systems with Competing Interactions: A Machine Learning Study.” <i>The Journal of Chemical Physics</i>, vol. 152, no. 20, 204905, AIP Publishing, 2020, doi:<a href=\"https://doi.org/10.1063/5.0005194\">10.1063/5.0005194</a>.","apa":"Pȩkalski, J., Rzadkowski, W., &#38; Panagiotopoulos, A. Z. (2020). Shear-induced ordering in systems with competing interactions: A machine learning study. <i>The Journal of Chemical Physics</i>. AIP Publishing. <a href=\"https://doi.org/10.1063/5.0005194\">https://doi.org/10.1063/5.0005194</a>"},"title":"Shear-induced ordering in systems with competing interactions: A machine learning study","date_updated":"2026-06-18T19:29:10Z","ddc":["530"],"publisher":"AIP Publishing","_id":"7956","external_id":{"isi":["000537900300001"],"arxiv":["2002.07294"],"pmid":["32486692"]},"isi":1,"author":[{"last_name":"Pȩkalski","full_name":"Pȩkalski, J.","first_name":"J."},{"first_name":"Wojciech","full_name":"Rzadkowski, Wojciech","id":"48C55298-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0002-1106-4419","last_name":"Rzadkowski"},{"last_name":"Panagiotopoulos","full_name":"Panagiotopoulos, A. Z.","first_name":"A. Z."}],"day":"29","ec_funded":1,"volume":152,"pmid":1,"article_type":"original","quality_controlled":"1","fulldoi":"https://doi.org/10.1063/5.0005194","publication_status":"published","arxiv":1,"publication":"The Journal of chemical physics","date_created":"2020-06-14T22:00:49Z","date_published":"2020-05-29T00:00:00Z","oa":1,"year":"2020","status":"public","intvolume":"       152","related_material":{"record":[{"status":"public","id":"10759","relation":"dissertation_contains"}]},"type":"journal_article","issue":"20"}]