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Theoretical and Computational Chemistry

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DFTB3

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2 results in Keywords: DFTB3

Theoretical and Computational Chemistry

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

V. S. Sandeep Inakollu, Haibo Yu

Version 1 posted 03 August 2021

211

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Theoretical and Computational Chemistry

Adapted DFTB3 repulsive potentials reach DFT accuracy for hydride transfer reactions in enzymes

José Luís Velázquez-Libera, Rodrigo Recabarren, David Adrian Saez, Carlos Castillo, J. Javier Ruiz-Pernía, Iñaki Tuñón, Esteban Vöhringer-Martinez

Version 4 posted 18 March 2025

253

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