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21 Publications
2024 |Published| Journal Article | IST-REx-ID: 15024 |
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Correlation-induced viscous dissipation in concentrated electrolytes
P. Robin, Journal of Chemical Physics 160 (2024).
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P. Robin, Journal of Chemical Physics 160 (2024).
2024 |Published| Journal Article | IST-REx-ID: 17278 |
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Integrating molecular dynamics simulations and experimental data for azeotrope predictions in binary mixtures
X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
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X. Wang, B. Cheng, Journal of Chemical Physics 161 (2024).
2023 |Published| Journal Article | IST-REx-ID: 12831 |
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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).
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Z. Zeng, E. Yakaboylu, M. Lemeshko, T. Shi, R. Schmidt, The Journal of Chemical Physics 158 (2023).
2023 |Published| Journal Article | IST-REx-ID: 12912 |
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Computing chemical potentials of adsorbed or confined fluids
R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
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R. Schmid, B. Cheng, The Journal of Chemical Physics 158 (2023).
2023 |Published| Journal Article | IST-REx-ID: 14321 |
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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).
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R. Al Hyder, A. Cappellaro, M. Lemeshko, A. Volosniev, The Journal of Chemical Physics 159 (2023).
2023 |Published| Journal Article | IST-REx-ID: 12705 |
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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).
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V. Sorichetti, A. Ninarello, J. Ruiz-Franco, V. Hugouvieux, E. Zaccarelli, C. Micheletti, W. Kob, L. Rovigatti, Journal of Chemical Physics 158 (2023).
2023 |Published| Journal Article | IST-REx-ID: 14603 |
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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).
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A. Reinhardt, P.Y. Chew, B. Cheng, Journal of Chemical Physics 159 (2023).
2022 |Published| Journal Article | IST-REx-ID: 12249 |
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Computing chemical potentials of solutions from structure factors
B. Cheng, The Journal of Chemical Physics 157 (2022).
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B. Cheng, The Journal of Chemical Physics 157 (2022).
2022 |Published| Journal Article | IST-REx-ID: 11400 |
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Controlling cluster size in 2D phase-separating binary mixtures with specific interactions
I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022).
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I. Palaia, A. Šarić, The Journal of Chemical Physics 156 (2022).
2020 |Published| Journal Article | IST-REx-ID: 9658 |
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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).
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B. Cheng, M. Ceriotti, G.A. Tribello, The Journal of Chemical Physics 152 (2020).
2020 |Published| Journal Article | IST-REx-ID: 8587 |
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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).
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X. Li, E. Yakaboylu, G. Bighin, R. Schmidt, M. Lemeshko, A. Deuchert, The Journal of Chemical Physics 152 (2020).
2019 |Published| Journal Article | IST-REx-ID: 7422 |
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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).
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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).
2018 |Published| Journal Article | IST-REx-ID: 9659 |
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Communication: Computing the Tolman length for solid-liquid interfaces
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
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B. Cheng, M. Ceriotti, The Journal of Chemical Physics 148 (2018).
2017 |Published| Journal Article | IST-REx-ID: 9660 |
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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).
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B. Cheng, G.A. Tribello, M. Ceriotti, The Journal of Chemical Physics 147 (2017).
2017 |Published| Journal Article | IST-REx-ID: 9661 |
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Bridging the gap between atomistic and macroscopic models of homogeneous nucleation
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 146 (2017).
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B. Cheng, M. Ceriotti, The Journal of Chemical Physics 146 (2017).
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).
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D.R. Baykusheva, H.J. Wörner, The Journal of Chemical Physics 146 (2017).
2016 |Published| Journal Article | IST-REx-ID: 10376 |
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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).
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A. Šarić, T.C.T. Michaels, A. Zaccone, T.P.J. Knowles, D. Frenkel, The Journal of Chemical Physics 145 (2016).
2016 |Published| Journal Article | IST-REx-ID: 10380 |
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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).
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P. Wirnsberger, D. Fijan, A. Šarić, M. Neumann, C. Dellago, D. Frenkel, The Journal of Chemical Physics 144 (2016).
2014 |Published| Journal Article | IST-REx-ID: 9662 |
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Direct path integral estimators for isotope fractionation ratios
B. Cheng, M. Ceriotti, The Journal of Chemical Physics 141 (2014).
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B. Cheng, M. Ceriotti, The Journal of Chemical Physics 141 (2014).
2014 |Published| Journal Article | IST-REx-ID: 14019
The cyclopropene radical cation: Rovibrational level structure at low energies from high-resolution photoelectron spectra
K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal of Chemical Physics 141 (2014).
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K. Vasilatou, J.M. Michaud, D.R. Baykusheva, G. Grassi, F. Merkt, The Journal of Chemical Physics 141 (2014).