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2
Mixed-Chalcogen 2D Silver Phenylchalcogenides (Ag₁₋ₓEₓPh; E = S, Se, Te)
Alloying is a powerful strategy for tuning the electronic band structure and optical properties of semiconductors. Here, we investigate …
Woo Seok Lee
,
Yeongsu Cho
,
Watcharaphol Paritmongkol
,
Tomoaki Sakurada
,
Seung Kyun Ha
,
Heather J. Kulik
,
William A. Tisdale
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DOI
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand …
Daniel B. K. Chu
,
David A. Gonzalez-Narvaez
,
Ralf Meyer
,
Aditya Nandy
,
Heather J. Kulik
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DOI
ChemRxiv
Defect-Engineered Metal–Organic Frameworks as Bioinspired Heterogeneous Catalysts for Amide Bond Formation
The synthesis of amides from amines and carboxylic acids is the most widely carried out reaction in medicinal chemistry. Yet, most …
Bayu I. Z. Ahmad
,
Ronald T. Jerozal
,
Sijing Meng
,
Changhwan Oh
,
Yeongsu Cho
,
Heather J. Kulik
,
Tristan H. Lambert
,
Phillip J. Milner
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DOI
ChemRxiv
Enzymatic synthesis of azide by a promiscuous N-nitrosylase
Azides are energy-rich compounds with diverse representation in a broad range of scientific disciplines, including material science, …
Antonio Del Rio Flores
,
Rui Zhai
,
David Kastner
,
Kaushik Seshadri
,
Siyue Yang
,
Kyle De Matias
,
Yuanbo Shen
,
Wenlong Cai
,
Maanasa Narayanamoorthy
,
Nicholas B. Do
,
Zhaoqiang Xue
,
Dunya Al Marzooqi
,
Heather J. Kulik
,
Wenjun Zhang
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DOI
Ligand-Mediated Quantum Yield Enhancement in 1-D Silver Organothiolate Metal–Organic Chalcogenolates
X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of …
Mariya Aleksich
,
Yeongsu Cho
,
Daniel W. Paley
,
Maggie C. Wilson
,
Hawi N. Nyiera
,
Patience A. Kotei
,
Vanessa Oklejas
,
David W. Mittan-Moreau
,
Elyse A. Schriber
,
Kara Christensen
,
Ichiro Inoue
,
Shigeki Owada
,
Kensuke Tono
,
Michihiro Sugahara
,
Satomi Inaba-Inoue
,
Mohammad Vaikili
,
Christopher J. Milne
,
Fabio Dall'Antonia
,
Dmitry Khakhulin
,
Fernando Ardana-Lamas
,
Frederico Lima
,
Joana Valerio
,
Huijong Han
,
Tamires Gallo
,
Hazem Yousef
,
Oleksii Turkot
,
Ivette J. Bermudez Macias
,
Thomas Kluyver
,
Philipp Schmidt
,
Luca Gelisio
,
Adam R. Round
,
Yifeng Jiang
,
Doriana Vinci
,
Yohei Uemura
,
Marco Kloos
,
Adrian P. Mancuso
,
Mark Warren
,
Nicholas K. Sauter
,
Jing Zhao
,
Tess Smidt
,
Heather J. Kulik
,
Sahar Sharifzadeh
,
Aaron S. Brewster
,
J. Nathan Hohman
PDF
DOI
Mechanistic basis for the emergence of EPS1 as a catalyst in salicylic acid biosynthesis of Brassicaceae
Salicylic acid (SA) production in Brassicaceae plants is uniquely accelerated from isochorismate by EPS1, a newly identified enzyme in …
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
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DOI
bioRxiv
Data-driven Screening and Discovery of Metal-organic Frameworks as C₂ Adsorbents from Over 900 Experimental Isotherms
The separation of ethylene from ethane accounts for almost 100 million tons of CO₂ emissions annually and 0.3% of global primary energy …
Matt Rivera
,
Gianmarco Terrones
,
Tae Hoon Lee
,
Zachary P. Smith
,
Heather J. Kulik
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DOI
ChemRxiv
Isomer-driven polymerization, depolymerization, and reconstruction
We report that differences in ring strain enthalpy between cis and trans isomers of sila-cycloheptene provide a driving force for both …
Herbert Wakefield IV
,
Nicholas J. Frommel
,
Jennifer Jiang
,
Ilia Kevlishvili
,
Yunxin Yao
,
Stephen L. Craig
,
Heather J. Kulik
,
Rebekka S. Klausen
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DOI
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional
We conducted a study on the performance of the local hybrid exchange–correlation functional PBE0r for a set of 95 experimentally …
Sangeeta Rajpurohit
,
Vyshnavi Vennelakanti
,
Heather J. Kulik
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DOI
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
Metal–organic frameworks (MOFs) have been widely studied for their ability to capture and store greenhouse gases. However, most …
Changhwan Oh
,
Aditya Nandy
,
Shuwen Yue
,
Heather J. Kulik
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DOI
ChemRxiv
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