| 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 | 2617 | 2006 |
| 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 | 1925 | 2015 |
| 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 | 438 | 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 | 245 | 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 | 203 | 2006 |
| Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water TD Kühne, RZ Khaliullin Nature communications 4, 1450, 2013 | 190 | 2013 |
| 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 | 170 | 2008 |
| Electron donation in the water–water hydrogen bond RZ Khaliullin, AT Bell, M Head‐Gordon Chemistry-A European Journal 15 (4), 851-855, 2009 | 136 | 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 | 123 | 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 | 111 | 2002 |
| 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 | 104 | 2010 |
| 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 | 95 | 2020 |
| 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 | 82 | 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 | 66 | 2007 |
| 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 | 63 | 2013 |
| 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 | 62 | 2012 |
| 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 | 60 | 2014 |
| 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 | 57 | 2008 |
| 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 | 55 | 2015 |
| 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 | 54 | 2001 |
Thomas D. KühneChair of Theoretical Chemistry and Center for Sustainable Systems Design, University of PaderbornVerified email at cp2k.org
