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Inorganic Chemistry

Working Paper

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

Goran Bacic, Conor D. Rankine, Jason D. Masuda, Derek A. Wann, Sean Barry

Version 1 posted 15 January 2019

1,027

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Takehiro Fujita, Kei Terayama, Masato Sumita, Hironori Izawa, Koji Tsuda, Kenji Morihashi

Version 1 posted 20 November 2020

362

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1

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Catalysis

Working Paper

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Jenny G. Vitillo, Aditya Bhan, Christopher J. Cramer, Connie C. Lu, Laura Gagliardi

Version 1 posted 13 December 2018

1,176

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Biological and Medicinal Chemistry

Working Paper

Computational evidence for kinetically controlled radical coupling during lignification

Terry Gani, Michael Orella, Eric Anderson, Michael Stone, Fikile Brushett, Gregg Beckham, Yuriy Román-Leshkov

Version 3 posted 07 May 2019

892

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Theoretical and Computational Chemistry

Working Paper

General Screening of Surface Alloys for Catalysis

Matthew Montemore, Chukwudi F. Nwaokorie, Gbolade O. Kayode

Version 3 posted 06 April 2020

992

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Theoretical and Computational Chemistry

Working Paper

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Krupal P. Jethava, Jonathan A Fine, Yingqi Chen, Ahad Hossain, Gaurav Chopra

Version 1 posted 13 April 2020

755

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1

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Theoretical and Computational Chemistry

Working Paper

Autonomous Discovery of Materials for Intercalation Electrodes

Felix Tim Bölle, Nicolai Rask Mathiesen, Alexander Juul Nielsen, Tejs Vegge, Juan Maria García Lastra, Ivano E. Castelli

Version 1 posted 16 October 2019

714

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2

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Theoretical and Computational Chemistry

Working Paper

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Elvar Jónsson, Asmus Ougaard Dohn, Hannes Jonsson

Version 2 posted 06 August 2019

638

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Theoretical and Computational Chemistry

Working Paper

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

Mohamad Mohebifar, Erin R. Johnson, Christopher Rowley

Version 1 posted 11 September 2017

2,445

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Theoretical and Computational Chemistry

Working Paper

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Martin Hangaard Hansen, Jens K. Nørskov, Thomas Bligaard

Version 2 posted 20 March 2019

1,333

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Refine Search

604 results in Density Functional Theory in Keywords: Density Functional Theory

Supramolecular Organization and Evaporation of Polymeric Tin Trifluoroacetates

Machine Learning Analysis for Photo-Induced Phenomena of 1-Methyl-3-(N-(1,8- Naphthalimidyl)ethyl)imidazolium Salts

Structural Single Fe(II) Sites in MIL-Type Metal Or-Ganic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol

Computational evidence for kinetically controlled radical coupling during lignification

General Screening of Surface Alloys for Catalysis

Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines Towards Fast Multicomponent Reactions

Autonomous Discovery of Materials for Intercalation Electrodes

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

Evaluating Force-Field London Dispersion Coefficients Using the Exchange-Hole Dipole Moment Model

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

604 results in Keywords: Density Functional Theory