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Theoretical and Computational Chemistry

Working Paper

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

Billy J Williams-Noonan, Elizabeth Yuriev, David K Chalmers

Version 1 posted 14 September 2021

284

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Materials Chemistry

Working Paper

First direct insight into the local environment and dynamics of water molecules in the whewellite mineral phase: mechanochemical isotopic enrichment and high-resolution 17O and 2H NMR analyses

Ieva Goldberga, Nicolas Patris, Chia-Hsin Chen, Emilie Thomassot, Julien Trébosc, Ivan Hung, Zhehong Gan, Dorothée Berthomieu, Thomas-Xavier Métro, Christian Bonhomme, Christel Gervais, Danielle Laurencin

Version 2 posted 15 June 2022

252

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Catalysis

Working Paper

Catalytic Resonance Theory: Circumfluence of Programmable Catalytic Loops

Madeline Murphy, Sallye R. Gathmann, Christopher J Bartel, Omar A. Abdelrahman, Paul Dauenhauer

Version 1 posted 27 September 2023

450

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Theoretical and Computational Chemistry

Working Paper

Residue interactions guide translational diffusion of proteins

Elham Fazelpour, Jennifer Haseleu, Christopher Fennell

Version 1 posted 10 September 2024

60

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Physical Chemistry

Working Paper

Exploring the Stability and Disorder in the Polymorphs of L-Cysteine through Density Functional Theory and Vibrational Spectroscopy

John Kendrick, Andrew Burnett

Version 1 posted 28 March 2023

160

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Catalysis

Working Paper

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

Madeline Murphy, Sallye Gathmann, Rachel Getman, Lars Grabow, Omar Abdelrahman, Paul Dauenhauer

Version 2 posted 21 June 2024

333

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Organic Chemistry

Working Paper

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

Yumiao Ma

Version 1 posted 18 December 2023

301

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1

Citations

Catalysis

Working Paper

Fabrication of Large Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

Kyung-Ryul Oh, Tzia Ming Onn, Amber Walton, Michael L. Odlyzko, C. Daniel Frisbie, Paul Dauenhauer

Version 1 posted 25 September 2023

305

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1

Citations

Theoretical and Computational Chemistry

Working Paper

The Ambimodal Addition-Coupled Electron Transfer (ACET) Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

Yumiao Ma

Version 1 posted 29 August 2023

180

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1

Citations

Physical Chemistry

Working Paper

Low-frequency (gigahertz to terahertz) depolarized Raman scattering off n-alkanes, cycloalkanes, and six-membered rings: a physical interpretation

Andrew J. Farrell, Mario González Jiménez, Gopakumar Ramakrishnan, Klaas Wynne

Version 1 posted 13 May 2020

376

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44 results in Dynamics in Keywords: Dynamics

Relative Binding Free Energy Predictions for Inhibitors of Tetrameric Influenza Virus Neuraminidase

First direct insight into the local environment and dynamics of water molecules in the whewellite mineral phase: mechanochemical isotopic enrichment and high-resolution 17O and 2H NMR analyses

Catalytic Resonance Theory: Circumfluence of Programmable Catalytic Loops

Residue interactions guide translational diffusion of proteins

Exploring the Stability and Disorder in the Polymorphs of L-Cysteine through Density Functional Theory and Vibrational Spectroscopy

Catalytic Resonance Theory: The Catalytic Mechanics of Programmable Ratchets

A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization

Fabrication of Large Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

The Ambimodal Addition-Coupled Electron Transfer (ACET) Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction

Low-frequency (gigahertz to terahertz) depolarized Raman scattering off n-alkanes, cycloalkanes, and six-membered rings: a physical interpretation

44 results in Keywords: Dynamics