| The curious case of the hydrated proton C Knight, GA Voth Accounts of chemical research 45 (1), 101-109, 2012 | 239 | 2012 |
| On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters … SK Reddy, SC Straight, P Bajaj, C Huy Pham, M Riera, DR Moberg, ... The Journal of chemical physics 145 (19), 194504, 2016 | 154 | 2016 |
| Hydroxide solvation and transport in anion exchange membranes C Chen, YLS Tse, GE Lindberg, C Knight, GA Voth Journal of the American Chemical Society 138 (3), 991-1000, 2016 | 144 | 2016 |
| Hydrogen-bond topology and the ice VII/VIII and ice I h/XI proton-ordering phase transitions SJ Singer, JL Kuo, TK Hirsch, C Knight, L Ojamäe, ML Klein Physical review letters 94 (13), 135701, 2005 | 108 | 2005 |
| Discovery of optimal zeolites for challenging separations and chemical transformations using predictive materials modeling P Bai, MY Jeon, L Ren, C Knight, MW Deem, M Tsapatsis, JI Siepmann Nature communications 6 (1), 1-9, 2015 | 84 | 2015 |
| The water–amorphous silica interface: Analysis of the Stern layer and surface conduction H Zhang, AA Hassanali, YK Shin, C Knight, SJ Singer The Journal of chemical physics 134 (2), 024705, 2011 | 76 | 2011 |
| Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions C Knight, SJ Singer, JL Kuo, TK Hirsch, L Ojamäe, ML Klein Physical Review E 73 (5), 056113, 2006 | 73 | 2006 |
| Multiscale reactive molecular dynamics C Knight, GE Lindberg, GA Voth The Journal of chemical physics 137 (22), 22A525, 2012 | 58 | 2012 |
| Molecular Origin of the Vibrational Structure of Ice Ih DR Moberg, SC Straight, C Knight, F Paesani The journal of physical chemistry letters 8 (12), 2579-2583, 2017 | 57 | 2017 |
| The dissociated amorphous silica surface: Model development and evaluation AA Hassanali, H Zhang, C Knight, YK Shin, SJ Singer Journal of chemical theory and computation 6 (11), 3456-3471, 2010 | 55 | 2010 |
| An analysis of hydrated proton diffusion in ab initio molecular dynamics YLS Tse, C Knight, GA Voth The Journal of chemical physics 142 (1), 014104, 2015 | 50 | 2015 |
| Defining condensed phase reactive force fields from ab initio molecular dynamics simulations: The case of the hydrated excess proton C Knight, CM Maupin, S Izvekov, GA Voth Journal of chemical theory and computation 6 (10), 3223-3232, 2010 | 48 | 2010 |
| Computationally efficient multiconfigurational reactive molecular dynamics T Yamashita, Y Peng, C Knight, GA Voth Journal of chemical theory and computation 8 (12), 4863-4875, 2012 | 47 | 2012 |
| Many-body interactions in ice CH Pham, SK Reddy, K Chen, C Knight, F Paesani Journal of chemical theory and computation 13 (4), 1778-1784, 2017 | 44 | 2017 |
| Prediction of a phase transition to a hydrogen bond ordered form of ice VI C Knight, SJ Singer The Journal of Physical Chemistry B 109 (44), 21040-21046, 2005 | 44 | 2005 |
| A reexamination of the ice III/IX hydrogen bond ordering phase transition C Knight, SJ Singer The Journal of chemical physics 125 (6), 064506, 2006 | 38 | 2006 |
| Hydrogen bond ordering in ice V and the transition to ice XIII C Knight, SJ Singer The Journal of chemical physics 129 (16), 164513, 2008 | 37 | 2008 |
| Hydrogen-bond topology and proton ordering in ice and water clusters SJ Singer, C Knight Advances in chemical physics 147, 1, 2012 | 35 | 2012 |
| Optimal scheduling of in-situ analysis for large-scale scientific simulations P Malakar, V Vishwanath, T Munson, C Knight, M Hereld, S Leyffer, ... SC'15: Proceedings of the International Conference for High Performance …, 2015 | 31 | 2015 |
| Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces R Kumar, C Knight, GA Voth Faraday discussions 167, 263-278, 2013 | 31 | 2013 |
