Rustam Z. Khaliullin, Ph.D. - Publications

Affiliations: 
2007 University of California, Berkeley, Berkeley, CA 
Area:
Theoretical Chemistry

28 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Yun Y, Khaliullin RZ, Jung Y. Low-dimensional Confined Ice Has the Electronic Signature of Liquid Water. The Journal of Physical Chemistry Letters. PMID 30946585 DOI: 10.1021/acs.jpclett.9b00921  0.32
2015 Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 6: 8318. PMID 26370179 DOI: 10.1038/ncomms9318  0.88
2015 Shao Y, Gan Z, Epifanovsky E, Gilbert ATB, Wormit M, Kussmann J, Lange AW, Behn A, Deng J, Feng X, Ghosh D, Goldey M, Horn PR, Jacobson LD, Kaliman I, ... Khaliullin RZ, et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Molecular Physics. 113: 184-215. DOI: 10.1080/00268976.2014.952696  0.88
2014 Karhan K, Khaliullin RZ, Kühne TD. On the role of interfacial hydrogen bonds in "on-water" catalysis. The Journal of Chemical Physics. 141: 22D528. PMID 25494799 DOI: 10.1063/1.4902537  0.88
2014 Kühne TD, Khaliullin RZ. Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water. Journal of the American Chemical Society. 136: 3395-9. PMID 24521433 DOI: 10.1021/ja411161a  0.88
2013 Khaliullin RZ, VandeVondele J, Hutter J. Efficient Linear-Scaling Density Functional Theory for Molecular Systems. Journal of Chemical Theory and Computation. 9: 4421-4427. PMID 26589159 DOI: 10.1021/ct400595k  0.88
2013 Khaliullin RZ, Kühne TD. Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies. Physical Chemistry Chemical Physics : Pccp. 15: 15746-66. PMID 23928575 DOI: 10.1039/c3cp51039e  0.88
2013 Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Communications. 4: 1450. PMID 23385594 DOI: 10.1038/ncomms2459  0.88
2013 Dömer M, Spura T, Khaliullin RZ, Kühne TD. Tetrahedral if liquid | Tetraedrisch, wenn flüssig Nachrichten Aus Der Chemie. 61: 1203-1206. DOI: 10.1515/nachrchem.2013.61.12.1203  0.88
2013 Zhang C, Khaliullin RZ, Bovi D, Guidoni L, Kühne TD. Vibrational signature of water molecules in asymmetric hydrogen bonding environments Journal of Physical Chemistry Letters. 4: 3245-3250. DOI: 10.1021/jz401321x  0.88
2012 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Microscopic origins of the anomalous melting behavior of sodium under high pressure Physical Review Letters. 108. DOI: 10.1103/PhysRevLett.108.115701  0.88
2011 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Nucleation mechanism for the direct graphite-to-diamond phase transition Nature Materials. 10: 693-697. DOI: 10.1038/nmat3078  0.88
2010 Eshet H, Khaliullin RZ, Kühne TD, Behler J, Parrinello M. Ab initio quality neural-network potential for sodium Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.184107  0.88
2010 Khaliullin RZ, Eshet H, Kühne TD, Behler J, Parrinello M. Graphite-diamond phase coexistence study employing a neural-network mapping of the ab initio potential energy surface Physical Review B - Condensed Matter and Materials Physics. 81. DOI: 10.1103/PhysRevB.81.100103  0.88
2009 Khaliullin RZ, Bell AT, Head-Gordon M. Electron donation in the water-water hydrogen bond. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 851-5. PMID 19086050 DOI: 10.1002/chem.200802107  0.88
2008 Khaliullin RZ, Bell AT, Head-Gordon M. Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals. The Journal of Chemical Physics. 128: 184112. PMID 18532804 DOI: 10.1063/1.2912041  0.88
2008 Lochan RC, Khaliullin RZ, Head-Gordon M. Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational study. Inorganic Chemistry. 47: 4032-44. PMID 18422312 DOI: 10.1021/ic701625g  0.88
2007 Khaliullin RZ, Head-Gordon M, Bell AT. Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociation. The Journal of Physical Chemistry. B. 111: 10992-8. PMID 17722913 DOI: 10.1021/jp073557a  0.88
2007 Khaliullin RZ, Cobar EA, Lochan RC, Bell AT, Head-Gordon M. Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals. The Journal of Physical Chemistry. A. 111: 8753-65. PMID 17655284 DOI: 10.1021/jp073685z  0.88
2007 Cobar EA, Khaliullin RZ, Bergman RG, Head-Gordon M. Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexes. Proceedings of the National Academy of Sciences of the United States of America. 104: 6963-8. PMID 17442751 DOI: 10.1073/pnas.0610295104  0.88
2006 Khaliullin RZ, Head-Gordon M, Bell AT. An efficient self-consistent field method for large systems of weakly interacting components. The Journal of Chemical Physics. 124: 204105. PMID 16774317 DOI: 10.1063/1.2191500  0.88
2006 Khaliullin RZ, Head-Gordon M, Bell AT. Efficient evaluation of the error vector in the direct inversion in the iterative subspace scheme Chemical Physics Letters. 418: 359-360. DOI: 10.1016/j.cplett.2005.10.138  0.88
2005 Khaliullin RZ, Bell AT, Head-Gordon M. A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2. The Journal of Physical Chemistry. B. 109: 17984-92. PMID 16853308 DOI: 10.1021/jp058162a  0.88
2005 Khaliullin RZ, Bell AT, Head-Gordon M. Density functional study of the mechanism of the catalytic activity of a "vanadate/Pca/H2O2" reagent Aiche Annual Meeting, Conference Proceedings. 11559.  0.88
2002 Khaliullin RZ, Bell AT. A density functional theory study of the oxidation of methanol to formaldehyde over vanadia supported on silica, titania, and zirconia Journal of Physical Chemistry B. 106: 7832-7838. DOI: 10.1021/jp014695h  0.88
2001 Khaliullin RZ, Bell AT, Kazansky VB. An experimental and density functional theory study of the interactions of CH4 with H-ZSM-5 Journal of Physical Chemistry A. 105: 10454-10461. DOI: 10.1021/jp012377c  0.88
1998 Loim NM, Abramova NV, Khaliullin RZ, Lukashov YS, Vorontsov EV, Sokolov VI. Synthesis and spectral properties of mixed meso-metallocenylporphyrins Russian Chemical Bulletin. 47: 1016-1020.  0.88
1997 Loim NM, Abramova NV, Khaliullin RZ, Sokolov VI. Complexes of meso-tetrametallocenylporphyrins with ZnII ion and their stability constants with imidazole Russian Chemical Bulletin. 46: 1193-1194.  0.88
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