The curious case of the hydrated proton C Knight, GA Voth
Accounts of chemical research 45 (1), 101-109, 2012
340 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), 2016
312 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
261 2016 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), 5912, 2015
123 2015 Hydrogen-Bond Topology and the Ice SJ Singer, JL Kuo, TK Hirsch, C Knight, L Ojamäe, ML Klein
Physical review letters 94 (13), 135701, 2005
116 2005 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), 2011
93 2011 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
92 2017 Multiscale reactive molecular dynamics C Knight, GE Lindberg, GA Voth
The Journal of chemical physics 137 (22), 2012
86 2012 An analysis of hydrated proton diffusion in ab initio molecular dynamics YLS Tse, C Knight, GA Voth
The Journal of chemical physics 142 (1), 2015
84 2015 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
83 2017 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—Statistical, Nonlinear, and Soft Matter Physics 73 (5 …, 2006
82 2006 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
70 2012 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
70 2010 Vapor–liquid equilibrium of water with the MB-pol many-body potential MC Muniz, TE Gartner, M Riera, C Knight, S Yue, F Paesani, ...
The Journal of chemical physics 154 (21), 2021
53 2021 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
52 2010 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
51 2005 The role of transient resonances for ultra-fast imaging of single sucrose nanoclusters PJ Ho, BJ Daurer, MF Hantke, J Bielecki, A Al Haddad, M Bucher, ...
Nature communications 11 (1), 167, 2020
44 2020 Optimal scheduling of in-situ analysis for large-scale scientific simulations P Malakar, V Vishwanath, T Munson, C Knight, M Hereld, S Leyffer, ...
Proceedings of the International Conference for High Performance Computing …, 2015
44 2015 A reexamination of the ice III/IX hydrogen bond ordering phase transition C Knight, SJ Singer
The Journal of Chemical Physics 125 (6), 2006
44 2006 Exploring the behaviour of the hydrated excess proton at hydrophobic interfaces R Kumar, C Knight, GA Voth
Faraday Discussions 167, 263-278, 2013
41 2013