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6 results in Keywords: gaussian

Materials Science

Working Paper

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Diego Cortes-Arriagada, Daniela E. Ortega

Version 2 posted 28 April 2021

502

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Theoretical and Computational Chemistry

Working Paper

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey Hutchison, David van der Spoel

Version 1 posted 03 September 2018

888

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Theoretical and Computational Chemistry

Working Paper

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Tian Lu, Qinxue Chen

Version 6 posted 18 July 2022

3,181

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Citations

Physical Chemistry

Working Paper

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

Tian Lu, qinxue chen

Version 1 posted 18 May 2020

2,803

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Citations

Organic Chemistry

Working Paper

1,3-Asymmetric Induction in Diastereoselective Allylations of Chiral N-Tosyl Imines

Jared Shaw, Anna Lo, David Gutierrez, Garrett Toth-Williams, James Fettinger

Version 1 posted 29 September 2021

323

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Theoretical and Computational Chemistry

Working Paper

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,957

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6 results in gaussian in Keywords: gaussian

Phosphorene–Fullerene Nanostructures: A First-Principles Study

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

Shermo: A General Code for Calculating Molecular Thermochemistry Properties

1,3-Asymmetric Induction in Diastereoselective Allylations of Chiral N-Tosyl Imines

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

6 results in Keywords: gaussian