Andrey G. Kalinichev

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Randall CyganSenior Scientist, Retired, Sandia National LaboratoriesVerified email at tamu.edu
Jianwei WangLouisiana State UniversityVerified email at lsu.edu
Geoffrey M. BowersAssociate Professor of Chemistry, St. Mary's College of MarylandVerified email at smcm.edu
Narasimhan LoganathanMichigan State UniversityVerified email at chemistry.msu.edu
A. Özgür YazaydınUniversity College LondonVerified email at ucl.ac.uk
Dr.Padmanabhan Padma KumarProfessor, Dept. of Physics, IIT GuwahatiVerified email at iitg.ac.in
Jay D BassStony Brook, California Institute of Technology, University of IllinoisVerified email at uiuc.edu
Jeffery A. GreathouseVerified email at sandia.gov
Marek SzczerbaInstitute of Geological Sciences, Polish Academy of SciencesVerified email at cyf-kr.edu.pl
Hendrik HeinzUniversity of Colorado BoulderVerified email at colorado.edu
Ivan UfimtsevPostdoctoral scholar, Stanford UniversityVerified email at stanford.edu
Brice F. NgouanaArmines, SubatechVerified email at subatech.in2p3.fr
Christophe TournassatUniversity of Orléans, Lawrence Berkeley National LaboratoryVerified email at univ-orleans.fr
Xiandong LiuState Key Laboratory for Mineral Deposits Research, School of Earth Sciences and EngineeringVerified email at nju.edu.cn
Arkadiusz DerkowskiInstitute of Geological Sciences, Polish Academy of SciencesVerified email at cyf-kr.edu.pl
Jean-Marc DELAYEVerified email at cea.fr
Paul BowenVerified email at epfl.ch
Robert J. FlattProfessor for physical chemistry of building materials, ETH ZürichVerified email at ethz.ch
Steve ParkerProfessor of Chemistry, University of BathVerified email at bath.ac.uk
Georgios ChryssikosNational Hellenic Research Foundation, Theoretical and Physical Chemistry InstituteVerified email at eie.gr

Andrey G. Kalinichev

Subatech (UMR 6457 - IMT Atlantique, Nantes Université, CNRS/IN2P3)

Verified email at subatech.in2p3.fr - Homepage

physical geochemistry atomistic computational modeling of mineral-fluid interfaces


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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	3506	2004
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	347	2002
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	330	2006
Molecular models and simulations of layered materials RT Cygan, JA Greathouse, H Heinz, AG Kalinichev Journal of Materials Chemistry 19 (17), 2470-2481, 2009	323	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	314	2007
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	309	2021
Hydrogen bonding in supercritical water. 1. Experimental results YE Gorbaty, AG Kalinichev The Journal of Physical Chemistry 99 (15), 5336-5340, 1995	283	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	279	2005
Hydrogen bonding in supercritical water. 2. Computer simulations AG Kalinichev, JD Bass The Journal of Physical Chemistry A 101 (50), 9720-9727, 1997	265	1997
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	236	2017
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	224	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	218	2007
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	210	2010
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	194	2004
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	170	2000
Molecular-level understanding of metal ion retention in clay-rich materials X Liu, C Tournassat, S Grangeon, AG Kalinichev, Y Takahashi, ... Nature Reviews Earth & Environment 3 (7), 461-476, 2022	166	2022
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	166	2014
Molecular simulations of liquid and supercritical water: Thermodynamics, structure, and hydrogen bonding AG Kalinichev Reviews in Mineralogy and Geochemistry 42 (1), 83-129, 2001	165	2001
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 (4), 449-458, 2005	146	2005
Hydrogen bonding in supercritical water: a Monte Carlo simulation AG Kalinichev, JD Bass Chemical Physics Letters 231 (2-3), 301-307, 1994	143	1994

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