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
144 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
111 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
110 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
95 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
62 2016 van der Waals interactions in the ground state of Mg(BH A Bil, B Kolb, R Atkinson, DG Pettifor, T Thonhauser, AN Kolmogorov
Physical Review B—Condensed Matter and Materials Physics 83 (22), 224103, 2011
60 2011 van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice B Kolb, T Thonhauser
Physical Review B—Condensed Matter and Materials Physics 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
51 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
50 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
49 2013 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
41 2016 Ab initio energetics and kinetics study of HQ Li, B Kolb, G Román-Pérez, JM Soler, F Yndurain, L Kong, DC Langreth, ...
Physical Review B—Condensed Matter and Materials Physics 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—Condensed Matter and Materials Physics 74 (14), 144206, 2006
39 2006 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
38 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—Condensed Matter and Materials Physics 86 (10), 104102, 2012
34 2012 Ultrafast band-gap oscillations in iron pyrite B Kolb, AM Kolpak
Physical Review B—Condensed Matter and Materials Physics 88 (23), 235208, 2013
24 2013 Nonmetal ordering in B Kolb, GLW Hart
Physical Review B—Condensed Matter and Materials Physics 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