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3
Toughening polymer networks via chemo- and regioselective junction mechanochemistry
A. Herzog-Arbeitman
,
Ilia Kevlishvili
,
D. Sen
,
J. Lian
,
J. Chakraverty
,
S. Wang
,
Bradley D. Olsen
,
Heather J. Kulik
,
Stephen L. Craig
,
Jeremiah A. Johnson
Dynamic Charge Distribution as a Key Driver of Catalytic Reactivity in an Artificial Metalloenzyme
Miniature artificial enzymes such as mimochromes provide a simplified platform to extract design principles for engineering rate …
David Kastner
,
Clorice Reinhardt
,
Husain Adamji
,
Melissa Manetsch
,
Yuriy Roman-Leshkov
,
Heather J. Kulik
ChemRxiv
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage
Metal-organic cages form well-defined microenvironments that can enhance the catalytic proficiency of encapsulated transition metal …
Clorice Reinhardt
,
Melissa Manetsch
,
Wanlu Li
,
Teresa Head-Gordon
,
Heather J. Kulik
ChemRxiv
Large Language Models are Catalyzing Chemistry Education
Y. Du
,
Chenru Duan
,
A.M. Bran
,
A. Sotnikova
,
AY. Qu
,
Heather J. Kulik
,
A. Bosselut
,
J. Hu
,
P. Schwaller
Insights into the catalytic promotion of propylene self-metathesis over silica-supported molybdenum oxide using substituted olefins
Olefin metathesis is a versatile strategy for functional group interconversion around C=C bonds. Here, we investigate in detail a …
Ran Zhu
,
Husain Adamji
,
Zachariah Berkson
,
Jie Zhu
,
Ashley Head
,
Heather J. Kulik
,
Christophe Copéret
,
Yuriy Roman-Leshkov
ChemRxiv
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but …
Chenru Duan
,
Guan-Horng Liu
,
Yuanqi Du
,
Tianrong Chen
,
Qiyuan Zhao
,
Haojun Jia
,
Carla P. Gomes
,
Evangelos A. Theodorou
,
Heather J. Kulik
arXiv
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional
Sangeeta Rajpurohit
,
Vyshnavi Vennelakanti
,
Heather J. Kulik
Mechanistic basis for the emergence of EPS1 as a catalyst in salicylic acid biosynthesis of Brassicaceae
Michael P. Torrens-Spence
,
Jason O. Matos
,
Tianjie Li
,
David Kastner
,
Colin Y. Kim
,
Ziqi Wang
,
Christopher M. Glinkerman
,
Jennifer Sherk
,
Heather J. Kulik
,
Yi Wang
,
Jing-Ke Weng
Enzymatic synthesis of azide by a promiscuous N-nitrosylase
Antonio Del Rio Flores
,
R. Zhai
,
David Kastner
,
K. Seshadri
,
S. Yang
,
K. De Matias
,
Y. Shen
,
W. Cai
,
M. Narayanamoorthy
,
N. B. Do
,
Z. Xue
,
D. Al Marzooqi
,
Heather J. Kulik
,
Wenjun Zhang
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