Brian Kolb
Brian Kolb
Posdoctoral Fellow--University of New Mexico; Visiting Scientist--MIT
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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), 1-9, 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
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
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
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
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
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), 224103, 2016
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
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
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
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
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
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), 011102, 2016
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
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
Ultrafast band-gap oscillations in iron pyrite
B Kolb, AM Kolpak
Physical Review B 88 (23), 235208, 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
Molecular biology at the quantum level: can modern density functional theory forge the path?
B Kolb, T Thonhauser
Nano LIFE 2 (02), 1230006, 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
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
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