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Chemical Education

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From Science Student to Scientist

Derek Wang, David Dai

Version 1 posted 13 October 2020

442

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Theoretical and Computational Chemistry

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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

1,179

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Theoretical and Computational Chemistry

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A linear-scaling method for non-covalent interactions

Robert Shaw, Grant Hill

Version 1 posted 22 May 2019

596

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Theoretical and Computational Chemistry

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TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations

Felix Plasser

Version 1 posted 23 December 2019

858

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Theoretical and Computational Chemistry

Working Paper

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Eric Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky

Version 1 posted 21 August 2018

848

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Chemical Education

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Chemistry and Quantum Mechanics

J. F. Ogilvie

Version 1 posted 30 March 2021

275

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Theoretical and Computational Chemistry

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Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Colin Grambow, Lagnajit Pattanaik, William H. Green

Version 2 posted 01 April 2020

1,343

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Theoretical and Computational Chemistry

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Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

Ekadashi Pradhan, Jordan N. Bentley, Christopher B. Caputo, Tao Zeng

Version 1 posted 23 April 2020

563

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Theoretical and Computational Chemistry

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Orbital Exchange Calculations: An Alternative View of the Chemical Bond

Paul Merrithew

Version 3 posted 08 November 2024

657

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Theoretical and Computational Chemistry

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Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

Tian Lu, Qinxue Chen

Version 2 posted 28 September 2020

1,110

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150 results in Quantum chemistry in Keywords: Quantum chemistry

From Science Student to Scientist

A Transferable Machine-Learning Model of the Electron Density

A linear-scaling method for non-covalent interactions

TheoDORE: a Toolbox for a Detailed and Automated Analysis of Electronic Excited State Computations

Effects of Solvent-Salt Charge-Transfer Complexes on Oxidative Stability of Li-Ion Battery Electrolytes

Chemistry and Quantum Mechanics

Reactants, Products, and Transition States of Elementary Chemical Reactions Based on Quantum Chemistry

Designs of Singlet Fission Chromophores with a Diazadiaborine Framework

Orbital Exchange Calculations: An Alternative View of the Chemical Bond

Ultrastrong Regulation Effect of Electric Field on Cyclo[18]carbon: Phenomenon and Essence

150 results in Keywords: Quantum chemistry