Andrey G. Kalinichev

Centre National de la Recherche Scientifique — France

Materials Science · Physical Sciences

48h-index10.1kcitations202works1.32yr avg
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Research Topics

Clay minerals and soil interactions(53), Soil and Unsaturated Flow(34), Spectroscopy and Quantum Chemical Studies(32), Phase Equilibria and Thermodynamics(28), Hydrocarbon exploration and reservoir analysis(25)

Publications202 total

Molecular insights into the role of kerogen in retention of geologically sequestered CO₂ in shale formations during leakage scenarios
Carbon Capture Science & Technology·2025Open Access
Structure and properties of thaumasite and its aqueous interfaces revealed by molecular dynamics simulations
Cement and Concrete Research·2025· 3 citedOpen Access
Welcome to Discover Minerals: a new platform for multidisciplinary research in mineral sciences
Discover Minerals.·2025Open Access
Atomistic Insight Into Actinyl (UO <sub>2</sub> <sup>2+</sup> , NpO <sub>2</sub> <sup>+</sup> ) Adsorption on Smectite in the Presence of Small Organic and Inorganic Ligands
2025
Investigating the effect of Cu<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si96.svg" display="inline" id="d1e1694"><mml:msup><mml:mrow/><mml:mrow><mml:mn>2</mml:mn><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:math> sorption in montmorillonite using density functional theory and molecular dynamics simulations
Computational Materials Science·2024Open Access
Site-specific structure and energetics of uranyl adsorption at hydrated muscovite (001) surfaces probed by classical molecular dynamics simulations
Applied Geochemistry·2024· 3 citedOpen Access
Molecular dynamics simulation of hydrocalumite as adsorbent for anionic radionuclides
Applied Geochemistry·2024Open Access
Molecular dynamics simulation of hydrocalumite as adsorbent for anionic radionuclides
2024Open Access
Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces
Minerals·2024· 6 citedOpen Access
Investigating the effect of Cu$^{2+}$ sorption in montmorillonite using density functional theory and molecular dynamics simulations
arXiv (Cornell University)·2023Open Access
Structure and Properties of Water in a New Model of the 10-Å Phase: Classical and Ab Initio Atomistic Computational Modeling
Minerals·2023· 4 citedOpen Access
Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study
Materials·2023· 7 citedOpen Access
Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classical Force Field
Minerals·2023· 4 citedOpen Access
Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study
SSRN Electronic Journal·2023· 1 citedOpen Access
Atomistic simulations of hydrogen adsorption and transport in hydrated Na- and Ca-montmorillonite: Effects of temperature, pressure, pore size and interlayer cations
2023Open Access
COMPUTER SIMULATIONS OF SUPERCRITICAL WATER OVER A WIDE RANGE OF DENSITIES
2023
Nanoconfined water in the 10-Å phase at subduction zone conditions: Classical and <i>ab initio</i> MD simulations up to 7 GPa and 800 K
2023Open Access
Structure of Hydrocarbon Fluid and Couette Flows in Slit Pores with Pyrophyllite Walls
Polymer Science Series A·2022· 1 cited
Couette flow of pentane in clay nanopores: Molecular dynamics simulation
Journal of Molecular Liquids·2022· 16 cited
Molecular Modeling of Smectites and Interaction of Various Molecules with their Surfaces.
2022Open Access
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Frequent Co-authors

R. James Kirkpatrick(28), Randall T. Cygan(7), Jianwei Wang(6), Jeffery A. Greathouse(4), A. Özgür Yazaydın(4), Geoffrey M. Bowers(4), P. Padma Kumar(4), Narasimhan Loganathan(4), Jay D. Bass(3), Hendrik Heinz(2), Yu. E. Gorbaty(2), Won-Young Ahn(2), Mark M. Clark(2), E. Iskrenova-Tchoukova(2), Maxime Pouvreau(2), Sergey V. Churakov(2), Ivan S. Ufimtsev(2), Todd J. Martı́nez(2), Jian-Jie Liang(1), Ratan K. Mishra(1)