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7 results in Keywords: Tight-Binding

Theoretical and Computational Chemistry

Working Paper

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Philipp Pracht, Eike Caldeweyher, Sebastian Ehlert, Stefan Grimme

Version 1 posted 27 June 2019

3,121

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Citations

Theoretical and Computational Chemistry

Working Paper

Three-Center Tight-Binding together with Multipolar Auxiliary Functions

Maxime Van den Bossche

Version 1 posted 07 December 2023

225

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Biological and Medicinal Chemistry

Working Paper

Optimal Duration of the Preincubation Phase in Enzyme Inhibition Experiments

Petr Kuzmic

Version 1 posted 23 March 2020

728

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Philipp Pracht, Stefan Grimme

Version 1 posted 25 January 2021

1,192

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Biological and Medicinal Chemistry

Working Paper

Application of the "kobs" method for the study of tight-binding reversible inhibitors

Petr Kuzmic

Version 2 posted 25 August 2022

1,204

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Physical Chemistry

Working Paper

Reversed Conductance Decay of 1D Topological Insulators by Tight-Binding Analysis

Liang Li, Suman Gunasekaran, Yujing Wei, Colin Nuckolls, Latha Venkataraman

Version 3 posted 28 July 2022

431

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Materials Chemistry

Working Paper

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

Maryam Nurhuda, Carole Perry, Matthew Addicoat

Version 1 posted 19 January 2022

436

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7 results in Tight-Binding in Keywords: Tight-Binding

A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules

Three-Center Tight-Binding together with Multipolar Auxiliary Functions

Optimal Duration of the Preincubation Phase in Enzyme Inhibition Experiments

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Application of the "kobs" method for the study of tight-binding reversible inhibitors

Reversed Conductance Decay of 1D Topological Insulators by Tight-Binding Analysis

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

7 results in Keywords: Tight-Binding