Heather J. Kulik

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Aditya NandySchmidt AI in Science Fellow at UChicago and Incoming Assistant Professor at UCLA (2025)Preverjeni e-poštni naslov na ucla.edu
Jon Paul JanetAstraZeneca R&DPreverjeni e-poštni naslov na astrazeneca.com
Chenru DuanDeep Principle; MITPreverjeni e-poštni naslov na mit.edu
Fang LiuDepartment of Chemistry, Emory UniversityPreverjeni e-poštni naslov na emory.edu
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Preverjeni e-poštni naslov na epfl.ch
Ilia KevlishviliMITPreverjeni e-poštni naslov na mit.edu
Adam SteevesPreverjeni e-poštni naslov na alum.mit.edu
Helena QiMITPreverjeni e-poštni naslov na mit.edu
Michael G. TaylorStaff Scientist at Los Alamos National LaboratoryPreverjeni e-poštni naslov na lanl.gov
Terry Z. H. GaniCabot CorporationPreverjeni e-poštni naslov na cabotcorp.com
Gianmarco TerronesThe Massachusetts Institute of TechnologyPreverjeni e-poštni naslov na mit.edu
Todd J MartinezStanford UniversityPreverjeni e-poštni naslov na stanford.edu
Efthymios IoannidisMassachusetts Institute of TechnologyPreverjeni e-poštni naslov na mit.edu
Vyshnavi VennelakantiPostdoctoral Research AssociatePreverjeni e-poštni naslov na princeton.edu
Rimsha MehmoodSenior Scientist, MerckPreverjeni e-poštni naslov na mit.edu
David W. KastnerMassachusetts Institute of TechnologyPreverjeni e-poštni naslov na mit.edu
Zhongyue (John) YangAssistant Professor of Chemistry, Vanderbilt UniversityPreverjeni e-poštni naslov na vanderbilt.edu
Qing ZhaoAssistant Professor of Chemical Engineering, Northeastern UniversityPreverjeni e-poštni naslov na northeastern.edu
Eric SchweglerLawrence Livermore National LaboratoryPreverjeni e-poštni naslov na llnl.gov
Naveen ArunachalamML Scientist at Nosis Bio (Bakar Labs, UC Berkeley)Preverjeni e-poštni naslov na nosisbio.com

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Heather J. Kulik

Chemical Engineering and Chemistry, Massachusetts Institute of Technology

Preverjeni e-poštni naslov na mit.edu - Domača stran

computational chemistry transition metal chemistry molecular design density functional theory


Naslov Razvrsti po navedbah Razvrsti po letniku Razvrsti po naslovu	Navedeno Navedeno	Leto
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	715	2006
Understanding the diversity of the metal-organic framework ecosystem SM Moosavi, A Nandy, KM Jablonka, D Ongari, JP Janet, PG Boyd, Y Lee, ... Nature communications 11 (1), 1-10, 2020	504	2020
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	401	2019
Critical knowledge gaps in mass transport through single-digit nanopores: a review and perspective S Faucher, N Aluru, MZ Bazant, D Blankschtein, AH Brozena, J Cumings, ... The Journal of Physical Chemistry C 123 (35), 21309-21326, 2019	336	2019
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	276	2017
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	261	2014
Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning A Nandy, C Duan, MG Taylor, F Liu, AH Steeves, HJ Kulik Chemical Reviews 121 (16), 9927-10000, 2021	232	2021
Perspective: Treating electron over-delocalization with the DFT+ U method HJ Kulik The Journal of chemical physics 142 (24), 240901, 2015	231	2015
A quantitative uncertainty metric controls error in neural network-driven chemical discovery JP Janet, C Duan, T Yang, A Nandy, HJ Kulik Chemical science 10 (34), 7913-7922, 2019	228	2019
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	223	2018
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	220	2016
Predicting electronic structure properties of transition metal complexes with neural networks JP Janet, HJ Kulik Chemical Science 8 (7), 5137-5152, 2017	215	2017
molSimplify: A toolkit for automating discovery in inorganic chemistry EI Ioannidis, TZH Gani, HJ Kulik Journal of computational chemistry 37 (22), 2106-2117, 2016	206	2016
Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization JP Janet, S Ramesh, C Duan, HJ Kulik ACS Central Science 6 (4), 513-524, 2020	172	2020
Strategies and software for machine learning accelerated discovery in transition metal chemistry A Nandy, C Duan, JP Janet, S Gugler, HJ Kulik Industrial & Engineering Chemistry Research 57 (42), 13973-13986, 2018	165	2018
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	162	2018
Roadmap on machine learning in electronic structure HJ Kulik, T Hammerschmidt, J Schmidt, S Botti, MAL Marques, M Boley, ... Electronic Structure 4 (2), 023004, 2022	154	2022
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	144	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	135	2012
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal–Organic Frameworks A Nandy, C Duan, HJ Kulik Journal of the American Chemical Society, 2021	131	2021

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