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DFT Benchmark

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4 results in Keywords: DFT Benchmark

Theoretical and Computational Chemistry

DFT Benchmark Study of the O--O Bond Dissociation Energy in Peroxides Validated with High-Level Ab-Initio Calculations

Danilo Carmona, Pablo Jaque, Esteban Vöhringer-Martinez

Version 2 posted 27 April 2020

1,035

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Theoretical and Computational Chemistry

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

Tatiana Woller, Ambar Banerjee, Nitai Sylvetsky, Xavier Deraet, Frank De Proft, Gershom Martin, Mercedes Alonso

Version 1 posted 28 November 2019

538

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How to Extract Adsorption Energies, Adsorbate-adsorbate Interaction Parameters, and Saturation Coverages from Temperature Programmed Desorption Experiments

Sudarshan Vijay, Henrik Høgh Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Brian Seger, Karen Chan

Version 2 posted 05 May 2021

564

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Theoretical and Computational Chemistry

Importance of Model Size in Quantum Mechanical Studies of DNA Intercalation

Drew P. Harding, Laura J. Kingsley, Glen Spraggon, Steven Wheeler

Version 1 posted 07 October 2019

502

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