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Physical Chemistry

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Theoretical and Computational Chemistry

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density functional methods

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5 results in Keywords: density functional methods

Theoretical and Computational Chemistry

Computational Evidence Suggests That 1-chloroethanol May Be an Intermediate in the Thermal Decomposition of 2-chloroethanol into Acetaldehyde and HCl

Zoi Salta, Agnie M. Kosmas, Oscar Ventura, Vincenzo Barone

Version 1 posted 21 January 2019

718

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Theoretical and Computational Chemistry

Theoretical Study of the Microhydration of 1-Chloro and 2-Chloro Ethanol as a Clue for Their Relative Propensity Toward Dehalogenation

George Petsis, Zoi Salta, Agnie M. Kosmas, Oscar Ventura

Version 1 posted 26 November 2018

689

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Theoretical and Computational Chemistry

Basis Set Effects in the Description of the Cl-O Bond in ClO and XClO Isomers (X=H,O,Cl) Using DFT and CCSD(T) Methods

Oscar Ventura, Kenneth Irving, Martina Kieninger

Version 1 posted 13 April 2018

894

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1

Citations

Theoretical and Computational Chemistry

Diffusion and Reptation Quantum Monte Carlo Study of the NaK Molecule

Marc E. Segovia, Oscar Ventura

Version 2 posted 24 August 2018

893

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Theoretical and Computational Chemistry

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

Golokesh Santra, Nitai Sylvetsky, Gershom Martin

Version 4 posted 22 May 2019

1,212

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