Heather J. Kulik
TitleCited byYear
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
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
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
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
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
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
Perspective: Treating electron over-delocalization with the DFT+ U method
HJ Kulik
The Journal of chemical physics 142 (24), 240901, 2015
Predicting electronic structure properties of transition metal complexes with neural networks
JP Janet, HJ Kulik
Chemical Science 8 (7), 5137-5152, 2017
Accurate potential energy surfaces with a DFT+ approach
HJ Kulik, N Marzari
The Journal of chemical physics 135 (19), 194105, 2011
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
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
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
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
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
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
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
molSimplify: A toolkit for automating discovery in inorganic chemistry
EI Ioannidis, TZH Gani, HJ Kulik
Journal of computational chemistry 37 (22), 2106-2117, 2016
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
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
M Karelina, HJ Kulik
Journal of Chemical Theory and Computation, 2017
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
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Articles 1–20