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Theoretical and Computational Chemistry

Working Paper

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

Spyridon Divanis, Adrian Frandsen, Tugce Kutlusoy, Jan Rossmeisl

Version 2 posted 23 August 2021

458

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Materials Chemistry

Working Paper

SAM (self-assembled monolayer)-based Photocatalytic Chip from Immobilized Polytriazoles

debasis samanta, P Ramar, V Raghavendra, P Murugan

Version 3 posted 10 March 2022

1,377

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Inorganic Chemistry

Working Paper

α-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric

Warda Rahim, Jonathan Skelton, David Scanlon

Version 1 posted 04 June 2020

585

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Theoretical and Computational Chemistry

Working Paper

Quantum Mechanical/Molecular Mechanical investigation of the reduction mechanism of Cysteine Sulfinic acid of Peroxiredoxin via Sulfiredoxin

Hisham Dokainish, James Gauld

Version 1 posted 25 November 2019

446

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Materials Science

Working Paper

A Highly Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units and its Anisotropic Dynamic Responses Exhibited During Guest Removal and Single Crystal Coordinated Solvent Exchange

Elliot J Carrington, Rémi Pétuya, Rebecca K Hylton, Yong Yan, Dmytro Antypov, George Darling, Matthew Dyer, Neil G Berry, Alexandros P Katsoulidis, Matthew J Rosseinsky

Version 1 posted 30 April 2019

684

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Inorganic Chemistry

Working Paper

A Computational Survey of Semiconductors for Power Electronics

Prashun Gorai, Robert McKinney, Nancy Haegel, Andriy Zakutayev, Vladan Stevanovic

Version 1 posted 16 May 2019

733

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Organic Chemistry

Working Paper

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

Sina Chiniforoush, Christopher J. Cramer

Version 1 posted 17 December 2018

740

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1

Citations

Catalysis

Working Paper

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis

Akina Yoshizawa, Antonio Feula, Louise Male, Andrew G. Leach, John Fossey

Version 1 posted 15 February 2018

473

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1

Citations

Inorganic Chemistry

Working Paper

Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

Warda Rahim, Jonathan Skelton, Christopher Savory, Ivana Radosavljevic Evans, John S. O. Evans, Aron Walsh, David Scanlon

Version 1 posted 19 May 2020

667

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Biological and Medicinal Chemistry

Working Paper

The Missing Label Problem: Addressing False Assumptions Improves Ligand-Based Virtual Screening

Lewis Martin, Michael Bowen

Version 1 posted 04 September 2019

475

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21 results in computational in Keywords: computational

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

SAM (self-assembled monolayer)-based Photocatalytic Chip from Immobilized Polytriazoles

α-Bi2Sn2O7: A Potential Room Temperature n-type Oxide Thermoelectric

Quantum Mechanical/Molecular Mechanical investigation of the reduction mechanism of Cysteine Sulfinic acid of Peroxiredoxin via Sulfiredoxin

A Highly Flexible Metal-Organic Framework Constructed from Asymmetric Flexible Linkers and Heptanuclear Zinc Carboxylate Secondary Building Units and its Anisotropic Dynamic Responses Exhibited During Guest Removal and Single Crystal Coordinated Solvent Exchange

A Computational Survey of Semiconductors for Power Electronics

Quantum Chemical Characterization of Factors Affecting the Neutral and Radical-Cation Newman-Kwart Reactions

Rigid and concave, 2,4-cis-substituted azetidine derivatives: A platform for asymmetric catalysis

Polymorph Exploration of Bismuth Stannate Using First-principles Phonon Mode Mapping

The Missing Label Problem: Addressing False Assumptions Improves Ligand-Based Virtual Screening

21 results in Keywords: computational