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2
Improving Gas Adsorption Modeling for MOFs by Local Calibration of Hubbard U Parameters
While computational screening with density functional theory (DFT) is frequently employed for the screening of metal-organic frameworks …
Yeongsu Cho
,
Heather J. Kulik
ChemRxiv
Self-Amplified HF Release and Polymer Deconstruction Cascades Triggered by Mechanical Force
Hydrogen fluoride (HF) is a versatile reagent for material transformation, with applications in self-immolative polymers, remodeled …
Yixin Hu
,
Liqi Wang
,
Ilia Kevlishvili
,
Shu Wang
,
Chun-Yun Chiou
,
Peyton Shieh
,
Yangju Lin
,
Heather J. Kulik
,
Jeremiah A. Johnson
,
Stephen L. Craig
PDF
DOI
A Thermally Stable SO₂ Releasing Mechanophore: Facile Activation, Single-Event Spectroscopy, and Molecular Dynamic Simulations
Yunyan Sun
,
William H. Neary
,
Xiao Huang
,
Tatiana B. Kouznetsova
,
Tetsu Ouchi
,
Ilia Kevlishvili
,
Kecheng Wang
,
Yingying Chen
,
Heather J. Kulik
,
Stephen L. Craig
,
Jeffrey S. Moore
How Do Differences in Electronic Structure Affect the Use of Vanadium Intermediates as Mimics in Nonheme Iron Hydroxylases?
We study active-site models of nonheme iron hydroxylases and their vanadium-based mimics using density functional theory to determine …
Vyshnavi Vennelakanti
,
Mugyeom Jeon
,
Heather J. Kulik
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DOI
ChemRxiv
Visible-Light-Mediated Macrocyclization for the Formation of Azetine-Based Dimers
Macrocyclic dimeric lactones have pharmacological activities that make them attractive synthetic targets, but typical synthetic …
Cody H. Ng
,
Scott L. Kim
,
Ilia Kevlishvili
,
Gianmarco Terrones
,
Emily R. Wearing
,
Heather J. Kulik
,
Corinna S. Schindler
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DOI
ChemRxiv
A semi-automated, high-throughput approach for the synthesis and identification of highly photo-cytotoxic iridium complexes
The discovery of new compounds with pharmacological properties is usually a lengthy, laborious and expensive process. Thus, there is …
Timothy Kench
,
Arielle Rahardjo
,
Gianmarco Terrones
,
Adinarayana Bellamkonda
,
Thomas E. Maher
,
Marko Storch
,
Heather J. Kulik
,
Ramon Vilar
PDF
DOI
Protein3D: Enabling analysis and extraction of metal-containing sites from the Protein Data Bank with molSimplify
Metalloenzymes catalyze a wide range of chemical transformations, with the active site residues playing a key role in modulating …
Freya Edholm
,
Aditya Nandy
,
Clorice Reinhardt
,
David Kastner
,
Heather J. Kulik
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DOI
Large-scale Comparison of Fe and Ru Polyolefin C–H Activation Catalysts
We performed a large-scale density functional theory comparison of polyolefin C–H hydroxylation trends across over 200 Fe and Ru …
Husain Adamji
,
Ilia Kevlishvili
,
Aditya Nandy
,
Yuriy Roman-Leshkov
,
Heather J. Kulik
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DOI
ChemRxiv
Computational Discovery of Codoped Single-Atom Catalysts for Methane-to-Methanol Conversion
The absence of a synthetic catalyst that can selectively oxidize methane to methanol motivates extensive study of single-site catalysts …
Haojun Jia
,
Chenru Duan
,
Ilia Kevlishvili
,
Aditya Nandy
,
Mingjie Liu
,
Heather J. Kulik
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DOI
ChemRxiv
Benchmarking Nitrous Oxide Adsorption and Activation in Metal-Organic Frameworks Bearing Coordinatively Unsaturated Metal Centers
Anthropogenic emissions of N
2
O, the third most abundant greenhouse gas after CO
2
and CH
4
, are contributing to global climate change. …
Tristan Pitt
,
Haojun Jia
,
Tyler Azbell
,
Mary Zick
,
Aditya Nandy
,
Heather J. Kulik
,
Phillip Milner
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DOI
ChemRxiv
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