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Theoretical and Computational Chemistry

Working Paper

A Transferable Machine-Learning Model of the Electron Density

Clemence Corminboeuf, Michele Ceriotti, Benjamin Meyer, Alberto Fabrizio, Andrea Grisafi, David M. Wilkins

Version 1 posted 18 September 2018

1,153

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Theoretical and Computational Chemistry

Working Paper

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Benjamin Peyton, Connor Briggs, Ruhee D'Cunha, Johannes T. Margraf, Thomas Crawford

Version 1 posted 02 April 2020

636

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Organic Chemistry

Working Paper

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

Saman Naghibi, Ali K. Ismael, Andrea Vezzoli, Mohsin K. Al-Khaykanee, Xijia Zheng, Iain Grace, Donald Bethell, Simon Higgins, Colin Lambert, Richard Nichols

Version 1 posted 05 February 2019

670

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

717

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Biological and Medicinal Chemistry

Working Paper

Mechanisms for Flavin Mediated Oxidation: Hydride or Hydrogen-Atom Transfer?

Felipe Curtolo, Guilherme M. Arantes

Version 1 posted 08 October 2020

606

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Organic Chemistry

Working Paper

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

carmelo Naim, Frédéric Castet, Eduard Matito

Version 1 posted 07 June 2021

273

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Theoretical and Computational Chemistry

Working Paper

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Stefan Grimme

Version 1 posted 01 February 2019

1,451

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Physical Chemistry

Working Paper

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Carlos Outeiral, Mark Vincent, Ángel Martín Pendás, Paul L. A. Popelier

Version 1 posted 22 March 2018

826

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Physical Chemistry

Working Paper

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Michael Lucas, Aaron M. Thomas, Tao Yang, Ralf I. Kaiser, Alexander M. Mebel, Diptarka Hait, Martin Head-Gordon

Version 1 posted 02 August 2018

841

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Theoretical and Computational Chemistry

Working Paper

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

Daniel Smith, Lori A Burns, Dominic A. Sirianni, Daniel R. Nascimento, Ashutosh Kumar, Andrew M. James, Jeffrey B. Schriber, Tianyuan Zhang, Boyi Zhang, Adam S. Abbott, Eric Berquist, Marvin H. Lechner, Leonardo dos Anjos Cunha, Alexander G. Heide, Rollin A. King, Andrew C. Simmonett, Justin M. Turney, Henry F. Schaefer, Francesco A. Evangelista, A. Eugene DePrince, T. Daniel Crawford, Konrad Patkowski, C. David Sherrill

Version 1 posted 03 January 2018

1,712

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124 results in quantum chemistry in Keywords: quantum chemistry

A Transferable Machine-Learning Model of the Electron Density

Machine-Learning Coupled Cluster Properties through a Density Tensor Representation

Controlling Quantum Interference by Regulating Charge on the Bridging N Atom of Pyrrolodipyridine Molecular Junctions

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Mechanisms for Flavin Mediated Oxidation: Hydride or Hydrogen-Atom Transfer?

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Revitalizing the Concept of Bond Order Through Delocalization Measures in Real Space

Bimolecular Reaction Dynamics in the Phenyl - Silane System: Exploring the Prototype of a Radical Substitution Mechanism

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development

124 results in Keywords: quantum chemistry