Quantifying the Mechanisms of Site-Specific Ion Exchange at an Inhomogeneously Charged Surface: Case of Cs+/K+ on Hydrated Muscovite Mica von Loganathan, Narasimhan, Kalinichev, Andrey G

Volltext

Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials von Kalinichev, Andrey G., Wang, Jianwei, Kirkpatrick, R. James

Volltext

Structure, Energetics, and Dynamics of Smectite Clay Interlayer Hydration: Molecular Dynamics and Metadynamics Investigation of Na-Hectorite von Morrow, Christin P, Yazaydin, A. Özgür, Krishnan, Marimuthu, Bowers, Geoffrey M, Kalinichev, Andrey G, Kirkpatrick, R. James

Volltext

Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study von Wang, Jianwei, Kalinichev, Andrey G., Kirkpatrick, R. James

Volltext

Advances in Clayff Molecular Simulation of Layered and Nanoporous Materials and Their Aqueous Interfaces von Cygan, Randall T, Greathouse, Jeffery A, Kalinichev, Andrey G

Volltext

Structure and Properties of Water in a New Model of the 10-Å Phase: Classical and Ab Initio Atomistic Computational Modeling von Tararushkin, Evgeny V., Smirnov, Grigory S., Kalinichev, Andrey G.

Volltext

Equation of State, Compressibility, and Vibrational Properties of Brucite over Wide Pressure and Temperature Ranges: Atomistic Computer Simulations with the Modified ClayFF Classic... von Tararushkin, Evgeny V., Pisarev, Vasily V., Kalinichev, Andrey G.

Volltext

Hydrogen-Bonding Structure and Dynamics of Aqueous Carbonate Species from Car−Parrinello Molecular Dynamics Simulations von Kumar, P. Padma, Kalinichev, Andrey G, Kirkpatrick, R. James

Volltext

Molecular Dynamics Modeling of Chloride Binding to the Surfaces of Calcium Hydroxide, Hydrated Calcium Aluminate, and Calcium Silicate Phases von Kalinichev, Andrey G, Kirkpatrick, R. James

Volltext

Atomistic Computer Simulations of Uranyl Adsorption on Hydrated Illite and Smectite Surfaces von Krot, Anna D., Vlasova, Irina E., Tararushkin, Evgeny V., Kalinichev, Andrey G.

Volltext

Effects of Ca²⁺ on supramolecular aggregation of natural organic matter in aqueous solutions: A comparison of molecular modeling approaches von Kalinichev, Andrey G, Iskrenova-Tchoukova, Eugenia, Ahn, Won-Young, Clark, Mark M, Kirkpatrick, R. James

Volltext

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 von Pouvreau, Maxime, Greathouse, Jeffery A, Cygan, Randall T, Kalinichev, Andrey G

Volltext

Structural Arrangements of Isomorphic Substitutions in Smectites: Molecular Simulation of the Swelling Properties, Interlayer Structure, and Dynamics of Hydrated Cs–Montmorillonite... von Ngouana W, Brice F, Kalinichev, Andrey G

Volltext

Molecular modeling of water structure in nano-pores between brucite (001) surfaces von Wang, Jianwei, Kalinichev, Andrey G, Kirkpatrick, R.James

Volltext

Deciphering the non-linear impact of Al on chemical durability of silicate glass von Damodaran, Kamalesh, Delaye, Jean-Marc, Kalinichev, Andrey G., Gin, Stephane

Volltext

cemff: A force field database for cementitious materials including validations, applications and opportunities von Mishra, Ratan K., Mohamed, Aslam Kunhi, Geissbühler, David, Manzano, Hegoi, Jamil, Tariq, Shahsavari, Rouzbeh, Kalinichev, Andrey G., Galmarini, Sandra, Tao, Lei, Heinz, Hendrik, Pellenq, Roland, van Duin, Adri C.T., Parker, Stephen C., Flatt, Robert J., Bowen, Paul

Volltext

Intercalation of ethylene glycol in smectites; several molecular simulation models verified by X-ray diffraction data von Szczerba, Marek, Kalinichev, Andrey G

Volltext

Thermodynamic data of adsorption reveal the entry of CH and CO in a smectite clay interlayer von Grekov, Denys I, Suzuki-Muresan, Tomo, Kalinichev, Andrey G, Pré, Pascaline, Grambow, Bernd

Volltext

Diffusion Behavior of Methane in 3D Kerogen Models von Yu, Kai Bin, Bowers, Geoffrey M, Loganathan, Narasimhan, Kalinichev, Andrey G, Yazaydin, A. Ozgur

Volltext

Competitive Adsorption of H2O and CO2 in 2-Dimensional Nanoconfinement: GCMD Simulations of Cs- and Ca-Hectorites von Loganathan, Narasimhan, Bowers, Geoffrey M, Yazaydin, A. Ozgur, Kalinichev, Andrey G, Kirkpatrick, R. James

Volltext