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34 Publications


2026 | Published | Journal Article | IST-REx-ID: 21381 | OA
Long-range electrostatics for machine learning interatomic potentials is easier than we thought
D. Kim, B. Cheng, The Journal of Chemical Physics 164 (2026).
[Preprint] View | DOI | Download Preprint (ext.) | arXiv
 

2026 | Published | Journal Article | IST-REx-ID: 21408 | OA
Simultaneous optimization of assembly time and yield in programmable self-assembly
M. Hübl, C.P. Goodrich, Journal of Chemical Physics 164 (2026).
[Published Version] View | Files available | DOI | arXiv
 

2025 | Published | Journal Article | IST-REx-ID: 19880 | OA
Quantum transport in the presence of a chiral molecular potential
R. Al Hyder, M. Lemeshko, A. Cappellaro, The Journal of Chemical Physics 162 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2025 | Published | Journal Article | IST-REx-ID: 19276 | OA | PlanS
Environment-limited transfer of angular momentum in Bose liquids
A. Cappellaro, G. Bighin, I. Cherepanov, M. Lemeshko, Journal of Chemical Physics 162 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2025 | Published | Journal Article | IST-REx-ID: 19279 | OA
Ionic association and Wien effect in 2D confined electrolytes
D. Toquer, L. Bocquet, P. Robin, Journal of Chemical Physics 162 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2025 | Published | Journal Article | IST-REx-ID: 19595 | OA
How local is “local”? Deep learning reveals locality of the induced magnetic field of polycyclic aromatic hydrocarbons
Y. Davidson, A. Philipp, S. Chakraborty, A.M. Bronstein, R. Gershoni-Poranne, Journal of Chemical Physics 162 (2025).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2024 | Published | Journal Article | IST-REx-ID: 18174 | OA
Fingerprints of ordered self-assembled structures in the liquid phase of a hard-core, square-shoulder system
M. Wassermair, G. Kahl, R. Roth, A.J. Archer, The Journal of Chemical Physics 161 (2024).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2024 | Published | Journal Article | IST-REx-ID: 15024 | OA
Correlation-induced viscous dissipation in concentrated electrolytes
P. Robin, Journal of Chemical Physics 160 (2024).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2024 | Published | Journal Article | IST-REx-ID: 17278 | OA
Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | WoS | PubMed | Europe PMC | arXiv
 

2023 | Published | Journal Article | IST-REx-ID: 14321 | OA
Achiral dipoles on a ferromagnet can affect its magnetization direction
R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical Physics 159 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2023 | Published | Journal Article | IST-REx-ID: 14603 | OA
A streamlined molecular-dynamics workflow for computing solubilities of molecular and ionic crystals
A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2023 | Published | Journal Article | IST-REx-ID: 12705 | OA
Structure and elasticity of model disordered, polydisperse, and defect-free polymer networks
V. Sorichetti, A. Ninarello, J. Ruiz-Franco, V. Hugouvieux, E. Zaccarelli, C. Micheletti, W. Kob, L. Rovigatti, Journal of Chemical Physics 158 (2023).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | PubMed | Europe PMC | arXiv
 

2023 | Published | Journal Article | IST-REx-ID: 12831 | OA
Variational theory of angulons and their rotational spectroscopy
Z. Zeng, E. Yakaboylu, M. Lemeshko, T. Shi, R. Schmidt, The Journal of Chemical Physics 158 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2023 | Published | Journal Article | IST-REx-ID: 12912 | OA
Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC | arXiv
 

2022 | Published | Journal Article | IST-REx-ID: 12249 | OA
Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2022 | Published | Journal Article | IST-REx-ID: 11400 | OA
Controlling cluster size in 2D phase-separating binary mixtures with specific interactions
I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022).
[Published Version] View | Files available | DOI | WoS | PubMed | Europe PMC
 

2022 | Published | Journal Article | IST-REx-ID: 10827 | OA
High-pressure phase behaviors of titanium dioxide revealed by a Δ-learning potential
J.G. Lee, C.J. Pickard, B. Cheng, The Journal of Chemical Physics 156 (2022).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | PubMed | Europe PMC | arXiv
 

2020 | Published | Journal Article | IST-REx-ID: 17907
Tight-binding analysis of helical states in carbyne
S. Gunasekaran, L. Venkataraman, The Journal of Chemical Physics 153 (2020).
View | DOI | PubMed | Europe PMC
 

2020 | Published | Journal Article | IST-REx-ID: 9658 | OA
Classical nucleation theory predicts the shape of the nucleus in homogeneous solidification
B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152 (2020).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 

2020 | Published | Journal Article | IST-REx-ID: 7956 | OA
Shear-induced ordering in systems with competing interactions: A machine learning study
J. Pȩkalski, W. Rzadkowski, A.Z. Panagiotopoulos, The Journal of Chemical Physics 152 (2020).
[Published Version] View | Files available | DOI | Download Published Version (ext.) | WoS | PubMed | Europe PMC | arXiv
 

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