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22 Publications


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.) | 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 | PubMed | Europe PMC | arXiv
 

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 | 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 | 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 | 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 | 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: 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
 

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
 

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: 8587 | OA
Intermolecular forces and correlations mediated by a phonon bath
X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, A. Deuchert, The Journal of Chemical Physics 152 (2020).
[Preprint] View | Files available | DOI | Download Preprint (ext.) | WoS | arXiv
 

2019 | Published | Journal Article | IST-REx-ID: 7422 | OA
eGFRD in all dimensions
T.R. Sokolowski, J. Paijmans, L. Bossen, T. Miedema, M. Wehrens, N.B. Becker, K. Kaizu, K. Takahashi, M. Dogterom, P.R. ten Wolde, The Journal of Chemical Physics 150 (2019).
[Preprint] View | DOI | Download Preprint (ext.) | WoS | arXiv
 

2018 | Published | Journal Article | IST-REx-ID: 9659 | OA
Communication: Computing the Tolman length for solid-liquid interfaces
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 

2017 | Published | Journal Article | IST-REx-ID: 9660 | OA
The Gibbs free energy of homogeneous nucleation: From atomistic nuclei to the planar limit
B. Cheng, G.A. Tribello, M. Ceriotti, The Journal of Chemical Physics 147 (2017).
[Submitted Version] View | DOI | Download Submitted Version (ext.) | PubMed | Europe PMC | arXiv
 

2017 | Published | Journal Article | IST-REx-ID: 9661 | OA
Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 146 (2017).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 

2017 | Published | Journal Article | IST-REx-ID: 14006
Theory of attosecond delays in molecular photoionization
D.R. Baykusheva, H.J. Wörner, The Journal of Chemical Physics 146 (2017).
View | DOI | PubMed | Europe PMC
 

2016 | Published | Journal Article | IST-REx-ID: 10376 | OA
Kinetics of spontaneous filament nucleation via oligomers: Insights from theory and simulation
A. Šarić, T.C.T. Michaels, A. Zaccone, T.P.J. Knowles, D. Frenkel, The Journal of Chemical Physics 145 (2016).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 

2016 | Published | Journal Article | IST-REx-ID: 10380 | OA
Non-equilibrium simulations of thermally induced electric fields in water
P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, D. Frenkel, The Journal of Chemical Physics 144 (2016).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 

2014 | Published | Journal Article | IST-REx-ID: 9662 | OA
Direct path integral estimators for isotope fractionation ratios
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 141 (2014).
[Preprint] View | DOI | Download Preprint (ext.) | PubMed | Europe PMC | arXiv
 

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