Heather J. Kulik
TitoloCitata daAnno
Density Functional Theory in Transition-Metal Chemistry: A Self-Consistent Hubbard Approach
HJ Kulik, M Cococcioni, DA Scherlis, N Marzari
Physical Review Letters 97 (10), 103001, 2006
3952006
Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer
CE Diesendruck, GI Peterson, HJ Kulik, JA Kaitz, BD Mar, PA May, ...
Nature chemistry 6 (7), 623, 2014
1012014
Ab initio quantum chemistry for protein structures
HJ Kulik, N Luehr, IS Ufimtsev, TJ Martinez
The Journal of Physical Chemistry B 116 (41), 12501-12509, 2012
822012
Spatially extended Kondo state in magnetic molecules induced by interfacial charge transfer
UGE Perera, HJ Kulik, V Iancu, LD Da Silva, SE Ulloa, N Marzari, SW Hla
Physical review letters 105 (10), 106601, 2010
79*2010
How large should the QM region be in QM/MM calculations? The case of catechol O-methyltransferase
HJ Kulik, J Zhang, JP Klinman, TJ Martinez
The Journal of Physical Chemistry B 120 (44), 11381-11394, 2016
742016
Perspective: Treating electron over-delocalization with the DFT+ U method
HJ Kulik
The Journal of chemical physics 142 (24), 240901, 2015
702015
Systematic study of first-row transition-metal diatomic molecules: A self-consistent approach
HJ Kulik, N Marzari
The Journal of chemical physics 133 (11), 114103, 2010
692010
Predicting electronic structure properties of transition metal complexes with neural networks
JP Janet, HJ Kulik
Chemical Science 8 (7), 5137-5152, 2017
622017
Accurate potential energy surfaces with a DFT+ approach
HJ Kulik, N Marzari
The Journal of chemical physics 135 (19), 194105, 2011
612011
A self-consistent Hubbard density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare
HJ Kulik, N Marzari
The Journal of chemical physics 129 (13), 134314, 2008
572008
Mediation of donor–acceptor distance in an enzymatic methyl transfer reaction
J Zhang, HJ Kulik, TJ Martinez, JP Klinman
Proceedings of the National Academy of Sciences 112 (26), 7954-7959, 2015
562015
Accelerating chemical discovery with machine learning: simulated evolution of spin crossover complexes with an artificial neural network
JP Janet, L Chan, HJ Kulik
The journal of physical chemistry letters 9 (5), 1064-1071, 2018
502018
Resolving transition metal chemical space: Feature selection for machine learning and structure–property relationships
JP Janet, HJ Kulik
The Journal of Physical Chemistry A 121 (46), 8939-8954, 2017
452017
First-principles study of non-heme Fe (II) halogenase SyrB2 reactivity
HJ Kulik, LC Blasiak, N Marzari, CL Drennan
Journal of the American Chemical Society 131 (40), 14426-14433, 2009
432009
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
EI Ioannidis, HJ Kulik
The Journal of chemical physics 143 (3), 034104, 2015
422015
Local effects in the X-ray absorption spectrum of salt water
HJ Kulik, N Marzari, AA Correa, D Prendergast, E Schwegler, G Galli
The Journal of Physical Chemistry B 114 (29), 9594-9601, 2010
422010
molSimplify: A toolkit for automating discovery in inorganic chemistry
EI Ioannidis, TZH Gani, HJ Kulik
Journal of computational chemistry 37 (22), 2106-2117, 2016
392016
Quantum chemistry for solvated molecules on graphical processing units using polarizable continuum models
F Liu, N Luehr, HJ Kulik, TJ Martínez
Journal of chemical theory and computation 11 (7), 3131-3144, 2015
392015
Transition-metal dioxides: A case for the intersite term in Hubbard-model functionals
HJ Kulik, N Marzari
The Journal of chemical physics 134 (9), 094103, 2011
352011
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
M Karelina, HJ Kulik
Journal of Chemical Theory and Computation, 2017
342017
Il sistema al momento non può eseguire l'operazione. Riprova più tardi.
Articoli 1–20