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2
Synthesis and Ring-opening Metathesis Polymerization of a Strained trans-Silacycloheptene and Single Molecule Mechanics of its Polymer
H. Wakefield IV
,
Ilia Kevlishvili
,
K. E. Wentz
,
Y. Yao
,
T. B. Kouznetsova
,
S. J. Melvin
,
E. G. Ambrosius
,
A. Herzog-Arbeitman
,
M. A. Siegler
,
J. A. Johnson
,
S. L. Craig
,
Heather J. Kulik
,
R. S. Klausen
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1D Hybrid Semiconductor Silver 2,6-Difluorophenylselenolate
Organic–inorganic hybrid materials present new opportunities for creating low-dimensional structures with unique light–matter …
Tomoaki Sakurada
,
Yeongsu Cho
,
Watcharaphol Paritmongkol
,
Woo Seok Lee
,
Ruomeng Wan
,
Annlin Su
,
Wenbi Shcherbakov-Wu
,
Peter Müller
,
Heather J. Kulik
,
William A. Tisdale
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DOI
URL
Emergence of a Proton Exchange-Based Isomerization and Lactonization Mechanism in the Plant Coumarin Synthase COSY
Plants contain rapidly evolving specialized metabolic enzymes to support the synthesis of a myriad of functionally diverse natural …
Colin Y. Kim
,
Andrew J. Mitchell
,
David Kastner
,
Claire E. Albright
,
Michael Gutierrez
,
Christopher M. Glinkerman
,
Heather J. Kulik
,
Jing-Ke Weng
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DOI
URL
bioRxiv
Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/Alpha-Ketoglutarate-Dependent Halogenases and Hydroxylases
Non-heme iron halogenases and hydroxylases activate inert C-H bonds to selectively catalyze the functionalization of a diversity of …
David Kastner
,
Aditya Nandy
,
Rimsha Mehmood
,
Heather J. Kulik
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DOI
preprint
URL
A Transferable Recommender Approach for Selecting the Best Density Functional Approximations in Chemical Discovery
Approximate density functional theory (DFT) has become indispensable owing to its cost-accuracy trade-off in comparison to more …
Chenru Duan
,
Aditya Nandy
,
Ralf Meyer
,
Naveen Arunachalam
,
Heather J. Kulik
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DOI
arXiv
URL
Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Virtual high-throughput screening (VHTS) and machine learning (ML) with density functional theory (DFT) suffer from inaccuracies from …
Yael Cytter
,
Aditya Nandy
,
Chenru Duan
,
Heather J. Kulik
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DOI
URL
Remolding and Deconstruction of Industrial Thermosets via Carboxylic Acid-Catalyzed Bifunctional Silyl Ether Exchange
Convenient strategies for the deconstruction and reprocessing of thermosets could improve the circularity of these materials, but most …
Keith E. L. Husted
,
Christopher M. Brown
,
Peyton Shieh
,
Ilia Kevlishvili
,
Samantha L. Kristufek
,
Hadiqa Zafar
,
Joseph V. Accardo
,
Julian C. Cooper
,
Rebekka S. Klausen
,
Heather J. Kulik
,
Jeffrey S. Moore
,
Nancy R. Sottos
,
Julia A. Kalow
,
Jeremiah A. Johnson
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DOI
URL
DFT-based Multireference Diagnostics in the Solid State: Application to Metal-organic Frameworks
When a many-body wave function of a system deviates far from a single reference determinant, high-level multireference methods are …
Yeongsu Cho
,
Aditya Nandy
,
Chenru Duan
,
Heather J. Kulik
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DOI
URL
Low-cost machine learning prediction of excited state properties of iridium-centered phosphors
Prediction of the properties of excited states of photoactive iridium complexes challenges ab initio methods such as time-dependent …
Gianmarco Terrones
,
Chenru Duan
,
Aditya Nandy
,
Heather J. Kulik
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DOI
URL
arXiv
Active Learning Exploration of Transition Metal Complexes to Discover Method-Insensitive and Synthetically Accessible Chromophores
Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting …
Chenru Duan
,
Aditya Nandy
,
Gianmarco Terrones
,
David Kastner
,
Heather J. Kulik
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DOI
arXiv
URL
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