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Semi-empirical methods

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4 results in Keywords: Semi-empirical methods

Theoretical and Computational Chemistry

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Version 1 posted 01 February 2019

1,451

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Physical Chemistry

Lessons Learned from Semi-Empirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

Mohammed Bin Jassar, Carine Michel, Sara Abada, Theo De Bruin, Sylvain Tant, Carlos Nieto, Stephan N. Steinmann

Version 1 posted 17 January 2024

95

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Theoretical and Computational Chemistry

GFN2-xTB - an Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme

Version 2 posted 19 November 2018

2,895

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1

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Theoretical and Computational Chemistry

Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

Jimmy Kromann, Alexander Welford, Anders Steen Christensen, Jan H. Jensen

Version 3 posted 23 March 2018

886

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