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Theoretical and Computational Chemistry

Working Paper

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Sourabh Kumar, Tim Stauch

Version 1 posted 06 November 2020

405

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Physical Chemistry

Working Paper

Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding

Samuel Marlton, Benjamin I. McKinnon, Nicholas Hill, Michelle Coote, Adam Trevitt

Version 1 posted 17 November 2020

557

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Inorganic Chemistry

Working Paper

Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier

Amy Guan, Ivy Liang, Christopher Zhou, Thomas Cundari

Version 1 posted 19 May 2020

400

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Organic Chemistry

Working Paper

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

Timothy Newhouse, Daria E. Kim, Joshua E. Zweig

Version 1 posted 13 November 2018

2,034

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Inorganic Chemistry

Working Paper

Electronic Structure of Ytterbium(III) Solvates – A Combined Spectro-scopic and Theoretical Study

Nicolaj Kofod, Patrick Nawrocki, Carlos Platas-Iglesias, Thomas Just Sørensen

Version 2 posted 11 March 2021

693

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Inorganic Chemistry

Working Paper

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Ashley Hastings, Debmalya Ray, WooSeok Jeong, Laura Gagliardi, Omar K. Farha, Amy Hixon

Version 1 posted 20 February 2020

447

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Physical Chemistry

Working Paper

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada

Version 1 posted 11 June 2021

288

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Organic Chemistry

Working Paper

Characterization of Glycosyl Dioxolenium Ions and Their Role in Glycosylation Reactions

Thomas Hansen, Hidde Elferink, Jacob M.A. van Hengst, Kas Houthuijs, Wouter A. Remmerswaal, Alexandra Kromm, Giel Berden, Stefan van der Vorm, Anouk Rijs, Herman S. Overkleeft, Dmitri Filippov, Floris P. J. T. Rutjes, Gijsbert van der Marel, Jonathan Martens, Jos Oomens, Jeroen D. C. Codée, Thomas Boltje

Version 1 posted 11 December 2019

1,423

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2

Citations

Biological and Medicinal Chemistry

Working Paper

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Fatima Sajadi, Christopher Rowley

Version 1 posted 13 April 2018

1,053

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1

Citations

Organometallic Chemistry

Working Paper

Computational Insights into Intramolecular Cross-Coupling of Quaternary Borate Salts

Florian Matz, Arif Music, Dorian Didier, Thomas C. Jagau

Version 2 posted 13 April 2021

357

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179 results in Computational Chemistry in Keywords: Computational Chemistry

The Activation Efficiency of Mechanophores Can Be Modulated by Adjacent Polymer Composition

Electrostatically Tuning the Photodissociation of the Irgacure 2959 Photoinitiator in the Gas Phase by Cation Binding

Metal and Ligand Effects on Coordinated Methane pKa. Direct Correlation with the Methane Activation Barrier

Computationally Augmented Retrosynthesis: Total Synthesis of Paspaline A and Emindole PB

Electronic Structure of Ytterbium(III) Solvates – A Combined Spectro-scopic and Theoretical Study

Advancement of Actinide Metal-Organic Framework Chemistry via Synthesis of Pu-UiO-66

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

Characterization of Glycosyl Dioxolenium Ions and Their Role in Glycosylation Reactions

The CHARMM36 Force Field for Lipids Can Be Used With More Accurate Water Models

Computational Insights into Intramolecular Cross-Coupling of Quaternary Borate Salts

179 results in Keywords: Computational Chemistry