selected publications
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academic article
- Welcome to Discover Minerals: a new platform for multidisciplinary research in mineral sciences. Discover Minerals.. 2. 2025
- Interaction of Nitrite Ions with Hydrated Portlandite Surfaces: Atomistic Computer Simulation Study. Materials. 16:5026-5026. 2023
- Molecular-level understanding of metal ion retention in clay-rich materials. Nature Reviews Earth & Environment. 3:461-476. 2022
- Deciphering the non-linear impact of Al on chemical durability of silicate glass. Acta Materialia. 225:117478-117478. 2021
- Diffusion Behavior of Methane in 3D Kerogen Models. Energy & Fuels. 35:16515-16526. 2021
- Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces. The Journal of Physical Chemistry C. 125:17573-17589. 2021
- Carbonation Reaction Mechanisms of Portlandite Predicted from Enhanced Ab Initio Molecular Dynamics Simulations. Minerals. 11:509-509. 2021
- Intrinsic hydrophobicity of smectite basal surfaces quantitatively probed by molecular dynamics simulations. Applied Clay Science. 188:105497-105497. 2020
- Identification of montmorillonite particle edge orientations by atomic-force microscopy. Applied Clay Science. 186:105442-105442. 2020
- Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation. The Journal of Physical Chemistry C. 124:2490-2500. 2020
- Role of Cations in the Methane/Carbon Dioxide Partitioning in Nano- and Mesopores of Illite Using Constant Reservoir Composition Molecular Dynamics Simulation. The Journal of Physical Chemistry. 2020
- Molecular dynamics simulation of the interaction of uranium (VI) with the C–S–H phase of cement in the presence of gluconate. Applied Geochemistry. 113:104496-104496. 2019
- Structure of Hydrated Kaolinite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. The Journal of Physical Chemistry C. 123:11628-11638. 2019
- Understanding methane/carbon dioxide partitioning in clay nano- and meso-pores with constant reservoir composition molecular dynamics modeling. Physical Chemistry Chemical Physics. 21:6917-6924. 2019
- Competitive Adsorption of H2O and CO2 in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites. The Journal of Physical Chemistry C. 122:23460-23469. 2018
- Clay Swelling in Dry Supercritical Carbon Dioxide: Effects of Interlayer Cations on the Structure, Dynamics, and Energetics of CO2 Intercalation Probed by XRD, NMR, and GCMD Simulations. The Journal of Physical Chemistry C. 122:4391-4402. 2018
- : A force field database for cementitious materials including validations, applications and opportunities. Cement and Concrete Research. 102:68-89. 2017
- Molecular Dynamics Study of CO2 and H2O Intercalation in Smectite Clays: Effect of Temperature and Pressure on Interlayer Structure and Dynamics in Hectorite. The Journal of Physical Chemistry C. 121:24527-24540. 2017
- Structure of Hydrated Gibbsite and Brucite Edge Surfaces: DFT Results and Further Development of the ClayFF Classical Force Field with Metal–O–H Angle Bending Terms. The Journal of Physical Chemistry C. 121:14757-14771. 2017
- Universality of hydrogen bond distributions in liquid and supercritical water. Journal of Molecular Liquids. 241:1038-1043. 2017
- Introduction to the special issue of the Journal of Molecular Liquids 'Supercritical fluids. Theory and applications' dedicated to Prof. Yu. E. Gorbaty. Journal of Molecular Liquids. 239:1-2. 2017
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