Heather J. Kulik

Sitert av

	Alle	Siden 2019
Sitater	9810	8185
h-indeks	52	46
i10-indeks	136	133

2200

1100

550

1650

200920102011201220132014201520162017201820192020202120222023202429 46 55 60 74 140 163 227 311 435 682 849 1098 1632 1747 2137

Offentlig tilgang

Vis alle

146 artikler

2 artikler

tilgjengelige

ikke tilgjengelige

Basert på finansieringsmandater

Medforfattere

Aditya NandySchmidt AI in Science Fellow at UChicago and Incoming Assistant Professor at UCLA (2025)Verifisert e-postadresse på ucla.edu
Jon Paul JanetAstraZeneca R&DVerifisert e-postadresse på astrazeneca.com
Chenru DuanDeep Principle; MITVerifisert e-postadresse på mit.edu
Fang LiuDepartment of Chemistry, Emory UniversityVerifisert e-postadresse på emory.edu
Nicola MarzariÉcole Polytechnique Fédérale de Lausanne (EPFL), and Paul Scherrer Institut (PSI)Verifisert e-postadresse på epfl.ch
Adam SteevesVerifisert e-postadresse på alum.mit.edu
Helena QiMITVerifisert e-postadresse på mit.edu
Ilia KevlishviliMITVerifisert e-postadresse på mit.edu
Terry Z. H. GaniCabot CorporationVerifisert e-postadresse på cabotcorp.com
Michael G. TaylorStaff Scientist at Los Alamos National LaboratoryVerifisert e-postadresse på lanl.gov
Rimsha MehmoodSenior Scientist, MerckVerifisert e-postadresse på mit.edu
Todd J MartinezStanford UniversityVerifisert e-postadresse på stanford.edu
Efthymios IoannidisMassachusetts Institute of TechnologyVerifisert e-postadresse på mit.edu
Vyshnavi VennelakantiPostdoctoral Research AssociateVerifisert e-postadresse på princeton.edu
Gianmarco TerronesThe Massachusetts Institute of TechnologyVerifisert e-postadresse på mit.edu
David W. KastnerMassachusetts Institute of TechnologyVerifisert e-postadresse på mit.edu
Zhongyue (John) YangAssistant Professor of Chemistry, Vanderbilt UniversityVerifisert e-postadresse på vanderbilt.edu
Qing ZhaoAssistant Professor of Chemical Engineering, Northeastern UniversityVerifisert e-postadresse på northeastern.edu
Eric SchweglerLawrence Livermore National LaboratoryVerifisert e-postadresse på llnl.gov
Naveen ArunachalamML Scientist at Nosis Bio (Bakar Labs, UC Berkeley)Verifisert e-postadresse på nosisbio.com

Følg

Heather J. Kulik

Chemical Engineering and Chemistry, Massachusetts Institute of Technology

Verifisert e-postadresse på mit.edu - Startside

computational chemistry transition metal chemistry molecular design density functional theory


Tittel Sorter etter sitater Sorter etter år Sorter etter tittel	Sitert av Sitert av	År
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	695	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	455	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	369	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	324	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	273	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	254	2014
Perspective: Treating electron over-delocalization with the DFT+ U method HJ Kulik The Journal of chemical physics 142 (24), 240901, 2015	221	2015
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	215	2018
Predicting electronic structure properties of transition metal complexes with neural networks JP Janet, HJ Kulik Chemical Science 8 (7), 5137-5152, 2017	214	2017
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	211	2016
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	206	2019
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	201	2021
molSimplify: A toolkit for automating discovery in inorganic chemistry EI Ioannidis, TZH Gani, HJ Kulik Journal of computational chemistry 37 (22), 2106-2117, 2016	195	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	162	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	160	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	160	2018
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	136	2016
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	135	2022
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	132	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	118	2021

Systemet kan ikke utføre handlingen. Prøv på nytt senere.

Artikler 1–20

Sitater per år

Duplikatsitater

Sammenslåtte sitater

Legg til medforfattereMedforfattere

Følg

Sitert av

Medforfattere