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Kurt R. Brorsen
Kurt R. Brorsen
Assistant Professor of Chemistry, University of Missouri-Columbia
Bestätigte E-Mail-Adresse bei missouri.edu - Startseite
Titel
Zitiert von
Zitiert von
Jahr
Fully analytic energy gradient in the fragment molecular orbital method
T Nagata, K Brorsen, DG Fedorov, K Kitaura, MS Gordon
The Journal of chemical physics 134 (12), 2011
1192011
Multicomponent density functional theory: Impact of nuclear quantum effects on proton affinities and geometries
KR Brorsen, Y Yang, S Hammes-Schiffer
The Journal of Physical Chemistry Letters 8 (15), 3488-3493, 2017
992017
Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
Y Yang, KR Brorsen, T Culpitt, MV Pak, S Hammes-Schiffer
The Journal of Chemical Physics 147 (11), 2017
902017
Efficient and accurate fragmentation methods
SR Pruitt, C Bertoni, KR Brorsen, MS Gordon
Accounts of chemical research 47 (9), 2786-2794, 2014
902014
Is the accuracy of density functional theory for atomization energies and densities in bonding regions correlated?
KR Brorsen, Y Yang, MV Pak, S Hammes-Schiffer
The journal of physical chemistry letters 8 (9), 2076-2081, 2017
892017
Fragment molecular orbital molecular dynamics with the fully analytic energy gradient
KR Brorsen, N Minezawa, F Xu, TL Windus, MS Gordon
Journal of chemical theory and computation 8 (12), 5008-5012, 2012
632012
Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure
T Culpitt, KR Brorsen, S Hammes-Schiffer
The Journal of chemical physics 146 (21), 2017
462017
Quantum treatment of protons with the reduced explicitly correlated Hartree-Fock approach
A Sirjoosingh, MV Pak, KR Brorsen, S Hammes-Schiffer
The Journal of chemical physics 142 (21), 2015
432015
Analytic gradient for density functional theory based on the fragment molecular orbital method
KR Brorsen, F Zahariev, H Nakata, DG Fedorov, MS Gordon
Journal of Chemical Theory and Computation 10 (12), 5297-5307, 2014
422014
Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
KR Brorsen, PE Schneider, S Hammes-Schiffer
The Journal of Chemical Physics 149 (4), 2018
352018
Nuclear-electronic orbital reduced explicitly correlated Hartree-Fock approach: Restricted basis sets and open-shell systems
KR Brorsen, A Sirjoosingh, MV Pak, S Hammes-Schiffer
The Journal of chemical physics 142 (21), 2015
292015
Quantifying multireference character in multicomponent systems with heat-bath configuration interaction
KR Brorsen
Journal of Chemical Theory and Computation 16 (4), 2379-2388, 2020
262020
Multicomponent density functional theory embedding formulation
T Culpitt, KR Brorsen, MV Pak, S Hammes-Schiffer
The Journal of Chemical Physics 145 (4), 2016
262016
Ab initio investigation of the aqueous solvation of the nitrate ion
SR Pruitt, KR Brorsen, MS Gordon
Physical Chemistry Chemical Physics 17 (40), 27027-27034, 2015
202015
Multicomponent CASSCF revisited: Large active spaces are needed for qualitatively accurate protonic densities
OJ Fajen, KR Brorsen
Journal of Chemical Theory and Computation 17 (2), 965-974, 2021
182021
Reproducing global potential energy surfaces with continuous-filter convolutional neural networks
KR Brorsen
The Journal of Chemical Physics 150 (20), 2019
182019
Separation of electron–electron and electron–proton correlation in multicomponent orbital-optimized perturbation theory
OJ Fajen, KR Brorsen
The Journal of Chemical Physics 152 (19), 2020
152020
Vibrational adaptive sampling configuration interaction
E Lesko, M Ardiansyah, KR Brorsen
The Journal of Chemical Physics 151 (16), 2019
152019
Calculation of positron binding energies and electron–positron annihilation rates for atomic systems with the reduced explicitly correlated Hartree–Fock method in the nuclear …
KR Brorsen, MV Pak, S Hammes-Schiffer
The Journal of Physical Chemistry A 121 (2), 515-522, 2017
152017
The melting temperature of liquid water with the effective fragment potential
KR Brorsen, SY Willow, SS Xantheas, MS Gordon
The journal of physical chemistry letters 6 (18), 3555-3559, 2015
132015
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