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Theoretical and Computational Chemistry

Working Paper

A Density-Based Basis-Set Correction for Wave Function Theory

Pierre-Francois Loos, Barthelemy Pradines, Anthony Scemama, Julien Toulouse, Emmanuel Giner

Version 1 posted 25 April 2019

772

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Physical Chemistry

Working Paper

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Ali Abou Taka, Mark Babin, Xianghai Sheng, Jessalyn DeVine, Daniel Neumark, Hrant Hratchian

Version 2 posted 04 December 2020

737

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

Sebastian Dick, Marivi Fernandez-Serra

Version 3 posted 18 June 2020

1,758

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Theoretical and Computational Chemistry

Working Paper

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Pierpaolo Morgante, Roberto Peverati

Version 1 posted 16 November 2020

432

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Physical Chemistry

Working Paper

Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

Maryam Fathzadeh, Hamoon Fahrvandi, Ebrahim Nadimi

Version 1 posted 03 June 2019

801

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Theoretical and Computational Chemistry

Working Paper

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

Onur Çaylak, Anil Yaman, Björn Baumeier

Version 1 posted 20 December 2018

714

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Theoretical and Computational Chemistry

Working Paper

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, Christoph Bannwarth, Stefan Grimme

Version 2 posted 25 January 2019

3,426

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3

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Catalysis

Working Paper

Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near- Zero Overpotential

Michael Craig, Gabriel Coulter, eoin dolan, Joaquín Soriano-López, Wolfgang Schmitt, Max Garcia-Melchor

Version 2 posted 29 April 2019

964

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Catalysis

Working Paper

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

Josh D. B. Koenig, Zachary Dubrawski, Keerthan Rao, Janina Willkomm, Benjamin S. Gelfand, Chad Risko, Warren Piers, Gregory C. Welch

Version 1 posted 02 November 2020

553

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Physical Chemistry

Working Paper

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

Michael Ruggiero, Joshua J. Sutton, Sara J. Fraser-Miller, Adam J. Zaczek, Timothy M. Korter, Keith Gordon, J. Axel Zeitler

Version 1 posted 19 April 2018

657

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614 results in Density functional Theory in Keywords: Density functional Theory

A Density-Based Basis-Set Correction for Wave Function Theory

Unveiling the Coexistence of Cis and Trans Isomers in the Hydrolysis of ZrO2: A Coupled DFT and High-Resolution Photoelectron Spectroscopy Study

Machine Learning Accurate Exchange and Correlation Functionals of the Electronic Density

CLB18: A New Structural Database with Unusual Carbon–Carbon Long Bonds

Electronic Properties of Graphene-ZnO Interface: A Density Functional Theory Investigation

An Evolutionary Approach to Constructing a Deep Feedforward Neural Network for Prediction of Electronic Coupling Elements in Molecular Materials

A Generally Applicable Atomic-Charge Dependent London Dispersion Correction Scheme

Universal Scaling Relations for the Rational Design of Molecular Water Oxidation Catalysts with Near- Zero Overpotential

Electron-Reservoir Effect on a Perylene Diimide Tethered Rhenium Bipyridine Complex for CO2 Reduction

Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

614 results in Keywords: Density functional Theory