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Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings (open access)

Towards large scale hybrid QM/MM dynamics of complex systems with advanced point dipole polarizable embeddings

Article presents a general route to hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) Molecular Dynamics for complex systems using a polarizable embedding.
Date: June 11, 2019
Creator: Loco, Daniele; Lagardère, Louis; Cisneros, Gerardo Andrés; Scalmani, Giovanni; Frisch, Michael; Lipparini, Filippo et al.
Object Type: Article
System: The UNT Digital Library
Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer (open access)

Facile Photochemical Syntheses of Conjoined Nanotwin Gold-Silver Particles within a Biologically-Benign Chitosan Polymer

This article developed a simple photochemical method for making conjoined bi-metallic gold-silver (Au/Ag) nanotwins, a new breed of nanoparticles.
Date: March 6, 2019
Creator: Korir, Daniel K.; Gwalani, Bharat; Joseph, Abel; Kamras, Brian; Arvapally, Ravi K.; Omary, Mohammad A. et al.
Object Type: Article
System: The UNT Digital Library
Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand (open access)

Magnetic ordering in a vanadium-organic coordination polymer using a pyrrolo[2,3-d:5,4-d0] bis(thiazole)-based ligand

This article presents the synthesis and characterization of a hybrid vanadium-organic coordination polymer with robust magnetic order, a Curie temperature TC of ~110 K, a coercive field of ~5 Oe at 5 K, and a maximum mass magnetization of about half that of the benchmark ferrimagnetic vanadium(tetracyanoethylene)~₂ (V·(TCNE)~₂).
Date: October 11, 2018
Creator: Getmanenko, Yulia A.; Mullins, Christopher S.; Nesterov, Vladimir N.; Lake, Stephanie; Risko, Chad & Johnston-Halperin, Ezekiel
Object Type: Article
System: The UNT Digital Library
Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations (open access)

Insight into wild-type and T1372E TET2-mediated 5hmC oxidation using ab initio QM/MM calculations

This article studies the catalytic mechanism of oxidation of 5hmC to 5fC by WT and T1372E TET2 using an ab initio quantum mechanical/molecular mechanical (QM/MM) approach.
Date: September 11, 2018
Creator: Torabifard, Hedieh & Cisneros, Gerardo Andrés
Object Type: Article
System: The UNT Digital Library
The Mechanisms and Biomedical Applications of an NIR BODIPY-Based Switchable Fluorescent Probe (open access)

The Mechanisms and Biomedical Applications of an NIR BODIPY-Based Switchable Fluorescent Probe

This article investigates the switching mechanism of a recently reported near-infrared environment-sensitive fluorophore, ADP(CA)₂.
Date: February 11, 2017
Creator: Cheng, Bingbing; Bandi, Venugopal; Yu, Shuai; D'Souza, Francis; Nguyen, Kytai T.; Hong, Yi et al.
Object Type: Article
System: The UNT Digital Library

Commentary on "Measurement and Correlation of the Solubility of Telmisartan (Form A) in Nine Different Solvents from 277.85 to 338.35 K"

This article presents the correct computation methodology for determining solute descriptors from experimental solubility data.
Date: November 11, 2016
Creator: Acree, William E. (William Eugene); Horton, Melissa Y.; Higgins, Elizabeth & Abraham, M. H. (Michael H.)
Object Type: Article
System: The UNT Digital Library
Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings (open access)

Electrochemical Synthesis of Rare Earth Ceramic Oxide Coatings

This book chapter discusses the electrochemical synthesis of lanthanum, cerium, and praseodymium oxides.
Date: November 11, 2015
Creator: Golden, Teresa; Shang, Yajuan; Wang, Qi & Zhou, Ting
Object Type: Book Chapter
System: The UNT Digital Library

Biological Systems Dataset

Dataset generated for research on biological systems.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Brain Organic Solute Descriptors

Dataset generated for research on blood brain organic solute descriptors.
Date: July 11, 2014
Creator: Kupra, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Fat Solute Descriptors Dataset

Dataset generated for research on blood fat solute descriptors.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Blood Liver Organic Solute Descriptors Dataset

Dataset generated for research on blood liver organic solute descriptors.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Bluegill Dataset

Dataset generated for research on bluegills.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

[Dataset Supplemental Material and References]

Supplemental materials and references accompanying a series of chemistry datasets.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Goldfish Dataset

Dataset generated for research on goldfish.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Ionic Liquids Dataset

Dataset generated for research on ionic liquids.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Bluegill Dataset

Dataset generated for research on bluegills.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Daphnia pulex Dataset

Dataset generated for research on Daphnia pulex.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log LC Goldfish Dataset

Dataset generated for research on goldfish.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log P Blood Brain Dataset

Dataset generated for research on blood brain.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log P Blood Fat Dataset

Dataset generated for research on blood fat.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Log P Blood Liver Dataset

Dataset generated for research on blood liver.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Organic Solvents Dataset

Dataset generated for research on organic solvents.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library

Test and Training Bio Systems Dataset

Dataset generated for research on test and training bio systems.
Date: July 11, 2014
Creator: Kuprasertkul, Nina; Mehta, Sumedha & Wadawadigi, Akash
Object Type: Dataset
System: The UNT Digital Library
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂ (open access)

Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂

Article on gas phase kinetics and equilibrium of allyl radical reactions with NO and NO₂.
Date: January 11, 2013
Creator: Rissanen, Matti P.; Amedro, Damien; Krasnoperov, Lev N.; Marshall, Paul & Timonen, Raimo S.
Object Type: Article
System: The UNT Digital Library