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4 results in Keywords: cosmo

Theoretical and Computational Chemistry

Consistent analytical second derivatives of the Kohn–Sham DFT energy in the framework of the Conductor-like screening Model (COSMO) through Gaussian charge distributions

Version 1 posted 12 January 2024

110

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Theoretical and Computational Chemistry

A New Release of MOPAC Incorporating the INDO/S Semiempirical Model with CI Excited States

Rebecca Gieseking

Version 1 posted 13 July 2020

622

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Theoretical and Computational Chemistry

ddX: Polarizable Continuum Solvation from Small Molecules to Proteins

Michele Nottoli, Michael F. Herbst, Aleksandr Mikhalev, Abhinav Jha, Filippo Lipparini, Benjamin Stamm

Version 1 posted 11 March 2024

184

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Theoretical and Computational Chemistry

pKa Prediction in Non-Aqueous Solvents

Jonathan W. Zheng, Emad Al Ibrahim, William H. Green

Version 2 posted 13 May 2024

216

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