Підписатись
Rustam Z. Khaliullin
Rustam Z. Khaliullin
McGill University
Підтверджена електронна адреса в khaliullin.com - Домашня сторінка
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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
27582006
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
24622015
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
4952020
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
4952007
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
2892011
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
2192006
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
TD Kühne, RZ Khaliullin
Nature communications 4, 1450, 2013
2042013
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
1922008
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
1472010
Electron donation in the water–water hydrogen bond
RZ Khaliullin, AT Bell, M Head‐Gordon
Chemistry-A European Journal 15 (4), 851-855, 2009
1462009
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
1192010
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
1142002
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
882005
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
732012
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
722007
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
662013
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
652014
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
592015
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
592008
An experimental and density functional theory study of the interactions of CH4 with H-ZSM-5
RZ Khaliullin, AT Bell, VB Kazansky
The Journal of Physical Chemistry A 105 (45), 10454-10461, 2001
532001
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