Alexander P Lyubartsev

30PUBLICATIONS
45CO-AUTHORS
Carbon capture engineering (excl. sequestration)Computational chemistryChemical thermodynamics and energeticsStructural properties of condensed matterCatalysis and mechanisms of reactions
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Publications (30)

|Sep 11, 2026
Multiscale investigation of CO2 capture in 1,2,4-triazolium-based ionic liquids and porous copolymers using density functional theory and molecular dynamics.

|Mar 02, 2026
Systematic selection of symmetry functions for transferable neural network potentials in coarse-grained molecular modeling.

Maksim Posysoev, Alexander P Lyubartsev

|Mar 12, 2025
Oxygen Vacancies on Hydrated Anatase (101) Surfaces: Insights from Classical and Ab Initio Molecular Dynamics Simulations.

Fredrik Grote, Alexander Lyubartsev

|Jan 08, 2025
CG modeling of nucleosome arrays reveals the salt-dependent chromatin fiber conformational variability.

Tiedong Sun, Nikolay Korolev, Alexander P Lyubartsev

|Sep 02, 2024
Exploring Carbamazepine Polymorph Crystal Growth in Water by Enhanced Sampling Simulations.

Radost Herboth, Alexander P Lyubartsev

|May 21, 2024
Adsorption of Glycine on TiO2 in Water from On-the-fly Free-Energy Calculations and In Situ Electrochemical Impedance Spectroscopy.

Lorenzo Agosta, Luca Fiore, Noemi Colozza

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Frequent Collaborators

3 joint publications

Erik G Brandt

2 joint publications

Ulrich Häussermann

2 joint publications

Marzieh Saeedimasine

2 joint publications

Lars Nordenskiöld