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Chemistry

Working Paper

Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation

Stefan Vuckovic, Hilke Bahmann

Version 1 posted 27 April 2023

136

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Chemistry

Working Paper

Molecular sized Eu-oxide clusters in defining optical properties in crystalline ZnO nanosponges

Soham Mukherjee, Sarmad Katea, Emille Rodrigues, Carlo Segre, Eva Hemmer, Peter Broqvist, Håkan Rensmo, Gunnar Westin

Version 1 posted 04 October 2021

273

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Chemistry

Working Paper

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Raymond Schireman, Jefferson Maul, Alessandro Erba, Michael Ruggiero

Version 1 posted 03 March 2022

288

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Chemistry

Working Paper

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

Hyuna Kwon, Anshuman Kumar, Mauro Del Ben, Bryan Wong

Version 1 posted 23 May 2023

125

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Chemistry

Working Paper

Understanding the Fate of the Banert Cascade of Propargylic Azides. Sigmatropic versus Prototropic Pathway

Miguel Villareal-Parra, Gabriel E. Di Gresia, Guillermo R. Labadie, Margarita M. VALLEJOS

Version 1 posted 08 February 2023

113

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Chemistry

Working Paper

A Local Hybrid Exchange Functional Approximation from First Principles

Christof Holzer, Yannick J. Franzke

Version 1 posted 24 May 2022

187

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Chemistry

Working Paper

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides

Benjamin Jones, Pearse Solon, Mihai Popescu, Ji-Yuan Du, Robert Paton, Martin Smith

Version 1 posted 02 August 2022

608

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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

434

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Chemistry

Working Paper

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Sharma Yamijala, Giorgio Nava, Zulfikhar A. Ali, Davide Beretta, Bryan Wong, Lorenzo Mangolini

Version 1 posted 01 December 2020

464

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Chemistry

Working Paper

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

Xinglong Zhang, Robert Paton

Version 2 posted 06 May 2020

725

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Refine Search

471 results in DFT, Density Functional Theory in Keywords: DFT, Density Functional Theory

Nonlocal functionals inspired by the strongly interacting limit of DFT: exact constraints and implementation

Molecular sized Eu-oxide clusters in defining optical properties in crystalline ZnO nanosponges

Anharmonic Coupling of Stretching Vibrations in Ice: A Periodic VSCF and VCI Description

Electron/Hole Mobilities of Periodic DNA and Nucleobase Structures from Large-Scale DFT Calculations

Understanding the Fate of the Banert Cascade of Propargylic Azides. Sigmatropic versus Prototropic Pathway

A Local Hybrid Exchange Functional Approximation from First Principles

Catalytic enantioselective 6𝝿 photocyclization of acrylanilides

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

Harnessing Plasma Environments for Ammonia Catalysis: Mechanistic Insights from Experiments and Large-Scale Ab-initio Molecular Dynamics

Stereoretention in Styrene Heterodimerisation Promoted by One-Electron Oxidants

471 results in Keywords: DFT, Density Functional Theory