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Nanomaterials (Basel, Switzerland)|March 12, 2025
Oxygen Vacancies on Hydrated Anatase (101) Surfaces: Insights from Classical and Ab Initio Molecular Dynamics SimulationsFredrik Grote, Alexander Lyubartsev
The Journal of Chemical Physics|December 2, 2009
One dimensional model for water and aqueous solutions. Part V. Monte Carlo simulation of dilute solutions of hard rod in waterlike particlesAlexander Lyubartsev, Arieh Ben-Naim
The Journal of Physical Chemistry. B|October 27, 2015
AMBER-ii: New Combining Rules and Force Field for PerfluoroalkanesAlexei Nikitin, Yury Milchevskiy, Alexander Lyubartsev
ACS Omega|November 25, 2024
Sucrose versus Trehalose: Observations from Comparative Study Using Molecular Dynamics SimulationsInna Ermilova, Alexander Lyubartsev, Vitaly Kocherbitov
Nanoscale|July 4, 2012
Phase transitions and thermodynamic properties of dense assemblies of truncated nanocubes and cuboctahedraNikolai Volkov, Alexander Lyubartsev, Lennart Bergström
Journal of Computational Chemistry|February 22, 2021
To the fast calculation of the solvation free energy. Combining expanded ensembles with L2MCAlexei Nikitin, Vladislava Milchevskaya, Alexander Lyubartsev
Faraday Discussions|February 18, 2010
Systematic coarse-graining of molecular models by the Newton inversion methodAlexander Lyubartsev, Alexander Mirzoev, LiJun Chen, et al.
Biophysical Journal|June 25, 2002
Metal ion-induced lateral aggregation of filamentous viruses fd and M13Jay X Tang, Paul A Janmey, Alexander Lyubartsev, et al.
Physical Chemistry Chemical Physics : PCCP|April 19, 2013
Multiscale coarse-grained simulations of ionic liquids: comparison of three approaches to derive effective potentialsYong-Lei Wang, Alexander Lyubartsev, Zhong-Yuan Lu, et al.
Physical Chemistry Chemical Physics : PCCP|June 1, 2023
Phase equilibrium, dynamics and rheology of phospholipid-ethanol mixtures: a combined molecular dynamics, NMR and viscometry studyFredrik Grote, Alexander Lyubartsev, Sergey V Dvinskikh, et al.
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