Rustam Zakaria Khaliullin

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Katkıda bulunan yazarlar

Thomas D. KühneFounding Director of the Center for Advanced Systems Understanding (CASUS), HZDR & TU Dresdencp2k.org üzerinde doğrulanmış e-posta adresine sahip
Martin HEAD-GORDONKenneth S. Pitzer Distinguished Professor, University of California, Berkeleycchem.berkeley.edu üzerinde doğrulanmış e-posta adresine sahip
Alexis T. BELLUniversity of Californiaberkeley.edu üzerinde doğrulanmış e-posta adresine sahip
michele parrinelloDepartment of Chemistryphys.chem.ethz.ch üzerinde doğrulanmış e-posta adresine sahip
Jörg BehlerRuhr-Universität Bochumruhr-uni-bochum.de üzerinde doğrulanmış e-posta adresine sahip
Chao-Jun LiMcGill Univ, Tulane Univ, Stanford Univmcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Hanh D.M. Pham (Cindy)Mcgill Universitymail.mcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Zihang QiuMcGill University, Max-Planck-Institut für Kohlenforschungmail.mcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Zhenzhe ZhangPhD in Chemistry, McGill Universitymail.mcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Dmytro F. PerepichkaMcGill Universitymcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Ziling LuoMcGill Universitymail.mcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Eric McCallaAssociate Professor, McGill University (2024)mcgill.ca üzerinde doğrulanmış e-posta adresine sahip
Hossam ElgabartyUniversity of Paderbornuni-paderborn.de üzerinde doğrulanmış e-posta adresine sahip
Jianbin LIThe Chinese University of Hong Kong (Shenzhen)cuhk.edu.cn üzerinde doğrulanmış e-posta adresine sahip
Yifei ShiUniversity of Virginiavirginia.edu üzerinde doğrulanmış e-posta adresine sahip
Hayden ScheiberPostdoctoral Researcher, University of British Columbiachem.ubc.ca üzerinde doğrulanmış e-posta adresine sahip
Chao ZhangÅngström Laboratory, Uppsala Universitykemi.uu.se üzerinde doğrulanmış e-posta adresine sahip
Leonardo GuidoniUniversità degli Studi de L'Aquilaunivaq.it üzerinde doğrulanmış e-posta adresine sahip
Yousung JungProfessor of CBE, Seoul National Universitysnu.ac.kr üzerinde doğrulanmış e-posta adresine sahip
Juerg HutterProfessor of Chemistry, University of Zurichchem.uzh.ch üzerinde doğrulanmış e-posta adresine sahip

Takip et

Rustam Zakaria Khaliullin

McGill University

khaliullin.com üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa

electronic structure theory molecular dynamics artificial intelligence in chemistry and materials


Başlık Alıntılara göre sırala Yıla göre sırala Başlığa göre sırala	Alıntı yapanlar Alıntı yapanlar	Yıl
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015	3242	2015
Advances in methods and algorithms in a modern quantum chemistry program package Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ... Phys. Chem. Chem. Phys. 8 (27), 3172-3191, 2006	3028	2006
CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ... The Journal of Chemical Physics 152 (19), 194103, 2020	2669	2020
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals RZ Khaliullin, EA Cobar, RC Lochan, AT Bell, M Head-Gordon The Journal of Physical Chemistry A 111 (36), 8753-8765, 2007	657	2007
Nucleation mechanism for the direct graphite-to-diamond phase transition RZ Khaliullin, H Eshet, TD Kühne, J Behler, M Parrinello Nature materials 10 (9), 693-697, 2011	377	2011
An efficient self-consistent field method for large systems of weakly interacting components RZ Khaliullin, M Head-Gordon, AT Bell The Journal of chemical physics 124 (20), 204105, 2006	258	2006
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals RZ Khaliullin, AT Bell, M Head-Gordon The Journal of chemical physics 128 (18), 184112, 2008	243	2008
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water TD Kühne, RZ Khaliullin Nature communications 4, 1450, 2013	232	2013
Electron donation in the water–water hydrogen bond RZ Khaliullin, AT Bell, M Head‐Gordon Chemistry-A European Journal 15 (4), 851-855, 2009	176	2009
Ab initio quality neural-network potential for sodium H Eshet, RZ Khaliullin, TD Kühne, J Behler, M Parrinello Physical Review B 81 (18), 184107, 2010	171	2010
Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface RZ Khaliullin, H Eshet, TD Kühne, J Behler, M Parrinello Physical Review B 81 (10), 100103, 2010	150	2010
A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania, and zirconia RZ Khaliullin, AT Bell The Journal of Physical Chemistry B 106 (32), 7832-7838, 2002	120	2002
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2 RZ Khaliullin, AT Bell, M Head-Gordon The Journal of Physical Chemistry B 109 (38), 17984-17992, 2005	94	2005
Theoretical study of the rhenium–alkane interaction in transition metal–alkane σ-complexes EA Cobar, RZ Khaliullin, RG Bergman, M Head-Gordon Proceedings of the National Academy of Sciences 104 (17), 6963-6968, 2007	89	2007
Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure H Eshet, RZ Khaliullin, TD Kühne, J Behler, M Parrinello Physical review letters 108 (11), 115701, 2012	84	2012
Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies RZ Khaliullin, TD Kühne Physical Chemistry Chemical Physics 15 (38), 15746-15766, 2013	82	2013
Nature of the Asymmetry in the Hydrogen-Bond Networks of Hexagonal Ice and Liquid Water TD Kühne, RZ Khaliullin Journal of the American Chemical Society 136 (9), 3395-3399, 2014	80	2014
Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments H Elgabarty, RZ Khaliullin, TD Kühne Nature communications 6, 8318, 2015	72	2015
Vibrational signature of water molecules in asymmetric hydrogen bonding environments C Zhang, RZ Khaliullin, D Bovi, L Guidoni, TD Kühne The Journal of Physical Chemistry Letters 4 (19), 3245-3250, 2013	67	2013
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study RC Lochan, RZ Khaliullin, M Head-Gordon Inorganic chemistry 47 (10), 4032-4044, 2008	66	2008

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