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5 results in Keywords: Tight Binding

Theoretical and Computational Chemistry

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme

Version 1 posted 10 May 2021

1,578

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1

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Theoretical and Computational Chemistry

Excited-state properties for extended systems: Efficient hybrid density functional methods.

Anna-Sophia Hehn, Beliz Sertcan, Fabian Belleflamme, Sergey K. Chulkov, Matthew B. Watkins, Jürg Hutter

Version 1 posted 14 February 2022

1,037

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Theoretical and Computational Chemistry

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version 2 posted 01 March 2022

602

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Materials Science

Tuning Valley Degeneracy with Band Inversion

Michael Y. Toriyama, Madison K. Brod, Lidia C. Gomes, Ferdaushi A. Bipasha, Badih A. Assaf, Elif Ertekin, G. Jeffrey Snyder

Version 1 posted 08 September 2021

671

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Theoretical and Computational Chemistry

High throughput tight binding calculation of electronic HOMO-LUMO gaps and its prediction for natural compounds

Version 2 posted 10 April 2025

82

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