Heather J. Kulik
Citata da
Citata da
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), 623-628, 2014
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
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
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
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
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
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
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
molSimplify: A toolkit for automating discovery in inorganic chemistry
EI Ioannidis, TZH Gani, HJ Kulik
Journal of computational chemistry 37 (22), 2106-2117, 2016
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
Quantum chemistry for solvated molecules on graphical processing units using polarizable continuum models
F Liu, N Luehr, HJ Kulik, TJ Martnez
Journal of chemical theory and computation 11 (7), 3131-3144, 2015
Anion‐Selective Redox Electrodes: Electrochemically Mediated Separation with Heterogeneous Organometallic Interfaces
X Su, HJ Kulik, TF Jamison, TA Hatton
Advanced Functional Materials 26 (20), 3394-3404, 2016
Understanding and Breaking Scaling Relations in Single-Site Catalysis: Methane to Methanol Conversion by FeIV=O
TZH Gani, HJ Kulik
ACS Catalysis 8 (2), 975-986, 2018
Systematic Quantum Mechanical Region Determination in QM/MM Simulation
M Karelina, HJ Kulik
Journal of Chemical Theory and Computation, 2017
Protection of tissue physicochemical properties using polyfunctional crosslinkers
YG Park, CH Sohn, R Chen, M McCue, DH Yun, GT Drummond, T Ku, ...
Nature biotechnology 37 (1), 73-83, 2019
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