| Discovering charge density functionals and structure-property relationships with PROPhet: A general framework for coupling machine learning and first-principles methods B Kolb, LC Lentz, AM Kolpak Scientific Reports 7 (1), 1192, 2017 | 134 | 2017 |
| High-dimensional atomistic neural network potentials for molecule–surface interactions: HCl scattering from Au (111) B Kolb, X Luo, X Zhou, B Jiang, H Guo The journal of physical chemistry letters 8 (3), 666-672, 2017 | 108 | 2017 |
| Structural evolution of amino acid crystals under stress from a non-empirical density functional R Sabatini, E Küçükbenli, B Kolb, T Thonhauser, S De Gironcoli Journal of Physics: Condensed Matter 24 (42), 424209, 2012 | 99 | 2012 |
| Representing global reactive potential energy surfaces using Gaussian processes B Kolb, P Marshall, B Zhao, B Jiang, H Guo The Journal of Physical Chemistry A 121 (13), 2552-2557, 2017 | 89 | 2017 |
| Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks B Kolb, B Zhao, J Li, B Jiang, H Guo The Journal of Chemical Physics 144 (22), 2016 | 57 | 2016 |
| van der Waals interactions in the ground state of Mg (BH 4) 2 from density functional theory A Bil, B Kolb, R Atkinson, DG Pettifor, T Thonhauser, AN Kolmogorov Physical Review B 83 (22), 224103, 2011 | 57 | 2011 |
| van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice I h B Kolb, T Thonhauser Physical Review B 84 (4), 045116, 2011 | 54 | 2011 |
| Experimental and theoretical studies on a high pressure monoclinic phase of ammonia borane Y Lin, H Ma, CW Matthews, B Kolb, S Sinogeikin, T Thonhauser, WL Mao The Journal of Physical Chemistry C 116 (3), 2172-2178, 2012 | 49 | 2012 |
| Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice … X Zhou, B Kolb, X Luo, H Guo, B Jiang The Journal of Physical Chemistry C 121 (10), 5594-5602, 2017 | 47 | 2017 |
| Binding interactions in dimers of phenalenyl and closed-shell analogues B Kolb, M Kertesz, T Thonhauser The Journal of Physical Chemistry A 117 (17), 3642-3649, 2013 | 45 | 2013 |
| Ab initio energetics and kinetics study of H 2 and CH 4 in the SI clathrate hydrate Q Li, B Kolb, G Román-Pérez, JM Soler, F Yndurain, L Kong, DC Langreth, ... Physical Review B 84 (15), 153103, 2011 | 41 | 2011 |
| Ordering tendencies in the binary alloys of Rh, Pd, Ir, and Pt: Density functional calculations B Kolb, S Müller, DB Botts, GLW Hart Physical Review B 74 (14), 144206, 2006 | 37 | 2006 |
| Communication: Energy transfer and reaction dynamics for DCl scattering on Au (111): An ab initio molecular dynamics study B Kolb, H Guo The Journal of Chemical Physics 145 (1), 2016 | 36 | 2016 |
| First-Principles Design and Analysis of an Efficient, Pb-Free Ferroelectric Photovoltaic Absorber Derived from ZnSnO3 B Kolb, AM Kolpak Chemistry of Materials 27 (17), 5899-5906, 2015 | 34 | 2015 |
| Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid K Lee, B Kolb, T Thonhauser, D Vanderbilt, DC Langreth Physical Review B 86 (10), 104102, 2012 | 33 | 2012 |
| Ultrafast band-gap oscillations in iron pyrite B Kolb, AM Kolpak Physical Review B 88 (23), 235208, 2013 | 24 | 2013 |
| Nonmetal ordering in Ti C 1− x N x: Ground-state structure and the effects of finite temperature B Kolb, GLW Hart Physical Review B 72 (22), 224207, 2005 | 17 | 2005 |
| Molecular biology at the quantum level: can modern density functional theory forge the path? B Kolb, T Thonhauser Nano Life 2 (02), 1230006, 2012 | 10 | 2012 |
| Spectroscopic characterization of van der Waals interactions in a metal organic framework with unsaturated metal centers: MOF-74–Mg R Sabatini, E Kucukbenli, B Kolb, T Thonhauser, S de Gironcoli J. Phys.: Condens. Matter 24, 424203, 2012 | 8 | 2012 |
| Control of valence and conduction band energies in layered transition metal phosphates via surface functionalization LC Lentz, B Kolb, AM Kolpak Physical Chemistry Chemical Physics 18 (20), 14122-14128, 2016 | 5 | 2016 |
