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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

297

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Theoretical and Computational Chemistry

Working Paper

Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactions

Guilherme Menegon Arantes, Jan Řezáč

Version 1 posted 30 April 2025

6

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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

3,486

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71

Citations

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

1,575

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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

482

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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

1,384

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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

800

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1

Citations

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

542

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Refine Search

8 results in Tight-Binding in Keywords: Tight-Binding

Three-Center Tight-Binding together with Multipolar Auxiliary Functions

Benchmark of approximate quantum chemical and machine learning potentials for biochemical proton transfer reactions

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

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

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

Calculation of Absolute Molecular Entropies and Heat Capacities Made Simple

Optimal Duration of the Preincubation Phase in Enzyme Inhibition Experiments

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

8 results in Keywords: Tight-Binding