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Organic Chemistry

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Theoretical and Computational Chemistry

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Viki Kumar Prasad

3 results in Authors: Viki Kumar Prasad

Theoretical and Computational Chemistry

Fast and accurate quantum mechanical modeling of large molecular systems using small basis set Hartree–Fock methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version 1 posted 22 February 2022

595

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Organic Chemistry

BH9, a New Comprehensive Benchmark Dataset for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials

Viki Kumar Prasad, Zhipeng Pei, Simon Edelmann, Alberto Otero-de-la-Roza, Gino DiLabio

Version 1 posted 14 July 2021

487

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Theoretical and Computational Chemistry

Small basis set density-functional theory methods corrected with atom-centered potentials

Viki Kumar Prasad, Alberto Otero-de-la-Roza, Gino A. DiLabio

Version 1 posted 21 February 2022

637

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