| Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field RT Cygan, JJ Liang, AG Kalinichev The Journal of Physical Chemistry B 108 (4), 1255-1266, 2004 | 2804 | 2004 |
| Effects of substrate structure and composition on the structure, dynamics, and energetics of water at mineral surfaces: A molecular dynamics modeling study J Wang, AG Kalinichev, RJ Kirkpatrick Geochimica et cosmochimica acta 70 (3), 562-582, 2006 | 308 | 2006 |
| Molecular dynamics modeling of chloride binding to the surfaces of calcium hydroxide, hydrated calcium aluminate, and calcium silicate phases AG Kalinichev, RJ Kirkpatrick Chemistry of Materials 14 (8), 3539-3549, 2002 | 306 | 2002 |
| Molecular models and simulations of layered materials RT Cygan, JA Greathouse, H Heinz, AG Kalinichev Journal of Materials Chemistry 19 (17), 2470-2481, 2009 | 296 | 2009 |
| Molecular dynamics modeling of the structure, dynamics and energetics of mineral–water interfaces: Application to cement materials AG Kalinichev, J Wang, RJ Kirkpatrick Cement and Concrete Research 37 (3), 337-347, 2007 | 272 | 2007 |
| Hydrogen bonding in supercritical water. 1. Experimental results YE Gorbaty, AG Kalinichev The Journal of Physical Chemistry 99 (15), 5336-5340, 1995 | 272 | 1995 |
| Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation J Wang, AG Kalinichev, RJ Kirkpatrick, RT Cygan The Journal of Physical Chemistry B 109 (33), 15893-15905, 2005 | 258 | 2005 |
| Hydrogen bonding in supercritical water. 2. Computer simulations AG Kalinichev, JD Bass The Journal of Physical Chemistry A 101 (50), 9720-9727, 1997 | 252 | 1997 |
| Effects of background cations on the fouling of polyethersulfone membranes by natural organic matter: Experimental and molecular modeling study WY Ahn, AG Kalinichev, MM Clark Journal of membrane science 309 (1-2), 128-140, 2008 | 214 | 2008 |
| Molecular dynamics simulation of cationic complexation with natural organic matter AG Kalinichev, RJ Kirkpatrick European Journal of Soil Science 58 (4), 909-917, 2007 | 188 | 2007 |
| Molecular modeling of water structure in nano-pores between brucite (001) surfaces J Wang, AG Kalinichev, RJ Kirkpatrick Geochimica et cosmochimica acta 68 (16), 3351-3365, 2004 | 182 | 2004 |
| Metal cation complexation with natural organic matter in aqueous solutions: molecular dynamics simulations and potentials of mean force E Iskrenova-Tchoukova, AG Kalinichev, RJ Kirkpatrick Langmuir 26 (20), 15909-15919, 2010 | 181 | 2010 |
| cemff: A force field database for cementitious materials including validations, applications and opportunities RK Mishra, AK Mohamed, D Geissbühler, H Manzano, T Jamil, ... Cement and Concrete Research 102, 68-89, 2017 | 180 | 2017 |
| Molecular modeling of the structure and energetics of hydrotalcite hydration J Wang, AG Kalinichev, RJ Kirkpatrick, X Hou Chemistry of Materials 13 (1), 145-150, 2000 | 163 | 2000 |
| Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding AG Kalinichev Reviews in Mineralogy and Geochemistry 42 (1), 83-129, 2001 | 152 | 2001 |
| Structural arrangements of isomorphic substitutions in smectites: Molecular simulation of the swelling properties, interlayer structure, and dynamics of hydrated Cs … BF Ngouana W, AG Kalinichev The Journal of Physical Chemistry C 118 (24), 12758-12773, 2014 | 139 | 2014 |
| Hydrogen bonding in supercritical water: a Monte Carlo simulation AG Kalinichev, JD Bass Chemical Physics Letters 231 (2-3), 301-307, 1994 | 138 | 1994 |
| Advances in clayff molecular simulation of layered and nanoporous materials and their aqueous interfaces RT Cygan, JA Greathouse, AG Kalinichev The Journal of Physical Chemistry C 125 (32), 17573-17589, 2021 | 127 | 2021 |
| Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel’s salt) AG Kalinichev, RJ Kirkpatrick, RT Cygan American Mineralogist 85 (7-8), 1046-1052, 2000 | 127 | 2000 |
| Experimental and molecular dynamics modeling studies of interlayer swelling: water incorporation in kanemite and ASR gel RJ Kirkpatrick, AG Kalinichev, X Hou, L Struble Materials and Structures 38, 449-458, 2005 | 124 | 2005 |
Randall CyganSenior Scientist, Retired, Sandia National LaboratoriesVerified email at tamu.edu
