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Brian Kolb
Brian Kolb
Posdoctoral Fellow--University of New Mexico; Visiting Scientist--MIT
mit.edu의 이메일 확인됨
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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), 1192, 2017
1342017
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
1062017
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
1002012
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
882017
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
592016
van der Waals interactions in the ground state of Mg(BH) from density functional theory
A Bil, B Kolb, R Atkinson, DG Pettifor, T Thonhauser, AN Kolmogorov
Physical Review B—Condensed Matter and Materials Physics 83 (22), 224103, 2011
572011
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
542011
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
502012
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
472017
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
462013
Ab initio energetics and kinetics study of H and CH in the SI clathrate hydrate
Q 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
412011
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
372016
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
372006
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
342015
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
332012
Ultrafast band-gap oscillations in iron pyrite
B Kolb, AM Kolpak
Physical Review B—Condensed Matter and Materials Physics 88 (23), 235208, 2013
242013
Nonmetal ordering in : Ground-state structure and the effects of finite temperature
B Kolb, GLW Hart
Physical Review B—Condensed Matter and Materials Physics 72 (22), 224207, 2005
172005
Molecular biology at the quantum level: can modern density functional theory forge the path?
B Kolb, T Thonhauser
Nano Life 2 (02), 1230006, 2012
102012
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
82012
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
52016
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