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Rustam Zakaria Khaliullin
Rustam Zakaria Khaliullin
McGill University
Bestätigte E-Mail-Adresse bei khaliullin.com - Startseite
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Zitiert von
Zitiert von
Jahr
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
32392015
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
30262006
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
26272020
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
6562007
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
3762011
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
2572006
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
2432008
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
TD Kühne, RZ Khaliullin
Nature communications 4, 1450, 2013
2322013
Electron donation in the water–water hydrogen bond
RZ Khaliullin, AT Bell, M Head‐Gordon
Chemistry-A European Journal 15 (4), 851-855, 2009
1762009
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
1702010
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
1502010
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
1202002
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
942005
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
882007
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
842012
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
822013
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
802014
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
712015
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
672013
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
662008
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