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2
Machine Learning Prediction of the Experimental Transition Temperature of Fe(II) Spin-Crossover Complexes
Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in response to external stimuli, with potential …
Vyshnavi Vennelakanti
,
Irem B. Kilic
,
Gianmarco Terrones
,
Chenru Duan
,
Heather J. Kulik
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DOI
ChemRxiv
Nested Non-covalent Interactions Expand the Functions of Supramolecular Polymer Networks
David J. Lundberg
,
Christopher M. Brown
,
Eduard O. Bobylev
,
Nathan J. Oldenhuis
,
Yasmeen S. Alfaraj
,
Julia Zaho
,
Ilia Kevlishvili
,
Heather J. Kulik
,
Jeremiah A. Johnson
Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets
With the increasingly more important role of machine learning (ML) models in chemical research, the need for putting a level of …
Maria H. Rasmussen
,
Chenru Duan
,
Heather J. Kulik
,
Jan Halborg Jensen
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DOI
ChemRxiv
Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model
Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for …
Chenru Duan
,
Yuanqi Du
,
Haojun Jia
,
Heather J. Kulik
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DOI
arXiv
Classification of Hemilabile Ligands Using Machine Learning
Hemilabile ligands have the capacity to partially disengage from a metal center, providing a strategy to balance stability and …
Ilia Kevlishvili
,
Chenru Duan
,
Heather J. Kulik
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DOI
ChemRxiv
Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning
The design of ion-selective materials with improved separation efficacy and efficiency is paramount, as current technologies fail to …
Shuwen Yue
,
Aditya Nandy
,
Heather J. Kulik
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DOI
ChemRxiv
Why Nonheme Iron Halogenases Do Not Fluorinate C–H Bonds: A Computational Investigation
Selective halogenation is necessary for a range of fine chemical applications, including the development of therapeutic drugs. While …
Vyshnavi Vennelakanti
,
Grace Li
,
Heather J. Kulik
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DOI
ChemRxiv
Polymer Networks with Cubic, Mixed Pd(II) and Pt(II) M₆L₁₂ Metal–Organic Cage Junctions: Synthesis and Stress Relaxation Behavior
Metal–organic cages/polyhedra (MOCs) are versatile building blocks for advanced polymer networks with properties that synergistically …
Julia Zhao
,
Eduard O. Bobylev
,
David J. Lundberg
,
Nathan J. Oldenhuis
,
Heng Wang
,
Ilia Kevlishvili
,
Stephen L. Craig
,
Heather J. Kulik
,
Xiaopeng Li
,
Jeremiah A. Johnson
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DOI
Gas-Phase and Solid-State Electronic Structure Analysis and DFT Benchmarking of HfCO
Ab initio multi-reference configuration interaction (MRCI) and coupled cluster singles doubles and perturbative triples [CCSD(T)] …
Isuru Ariyarathna
,
Yeongsu Cho
,
Chenru Duan
,
Heather J. Kulik
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DOI
Metal Identity Effects in the Fracture Behavior of Coordinatively Crosslinked Elastomers
Polymers comprising polybutadiene backbones with 2,6-bis(1′-methyl-benzimidazolyl)pyridine (MeBip) sidechains were crosslinked by …
Patricia N. Johnson
,
Yunxin Yao
,
Xiao Huang
,
Ilia Kevlishvili
,
Stephen Schrettl
,
Christoph Weder
,
Heather J. Kulik
,
Stephen L. Craig
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DOI
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