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Theoretical and Computational Chemistry

Working Paper

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Steven Maley, Jesse Melville, Spencer Yu, Cal Hargis, Reid Hamilton, Benjamin Grant, Matthew Teynor, Daniel Ess

Version 1 posted 09 February 2021

264

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Theoretical and Computational Chemistry

Working Paper

Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

Christoph Bannwarth, Jimmy K. Yu, Edward G. Hohenstein, Todd J. Martínez

Version 2 posted 18 June 2020

1,222

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Physical Chemistry

Working Paper

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Brandon B. Bizzarro, Colin K. Egan, Paesani Lab

Version 2 posted 24 January 2019

890

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Physical Chemistry

Working Paper

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

Kimberly A. Carter-Fenk, Kevin Carter-Fenk, Michelle E Fiamingo, Heather Allen, John M. Herbert

Version 2 posted 01 March 2021

704

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Theoretical and Computational Chemistry

Working Paper

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, JONATHAN WHITE, Lars Goerigk

Version 2 posted 16 March 2021

886

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Catalysis

Working Paper

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

Zhenzhuo Lan, Shaama Mallikarjun Sharada

Version 1 posted 29 November 2019

2,492

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Theoretical and Computational Chemistry

Working Paper

A Theoretical Approach to Demystify the Role of Copper Salts and O2 in the Mechanism of C-N Bond Cleavage and Nitrogen Transfer

Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rounak Nath, Rabindra Nath Manna Manna, Ankan Paul

Version 1 posted 03 May 2021

326

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Theoretical and Computational Chemistry

Working Paper

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

Ankur Gupta, Krishnan Raghavachari

Version 1 posted 20 May 2021

426

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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

955

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Theoretical and Computational Chemistry

Working Paper

Aurivillius Halide Perovskite: A New Family of Two-Dimensional Materials for Optoelectronic Applications

Shuai Zhao, Chunfeng Lan, Huanhuan Li, Chu Zhang, Tingli Ma

Version 1 posted 06 September 2019

751

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605 results in Density functional Theory in Keywords: Density functional Theory

Machine Learning Classification of Disrotatory IRC and Conrotatory Non-IRC Trajectory Motion for Cyclopropyl Radical Ring Opening

Hole-Hole Tamm-Dancoff-Approximated Density Functional Theory: A Highly Efficient Electronic Structure Method Incorporating Dynamic and Static Correlation

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

Infrared Hide-and-Seek: Vibrational Excitons Conceal Surfactants at the Air/Water Interface

The CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Linear Free Energy Relationships for Transition Metal Complex Chemistry: Opportunity or Pipe Dream?

A Theoretical Approach to Demystify the Role of Copper Salts and O2 in the Mechanism of C-N Bond Cleavage and Nitrogen Transfer

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

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

Aurivillius Halide Perovskite: A New Family of Two-Dimensional Materials for Optoelectronic Applications

605 results in Keywords: Density functional Theory