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Theoretical and Computational Chemistry

Working Paper

Investigating 3,4-Bis(3-Nitrofurazan-4-Yl)furoxan Detonation with a Rapidly Tuned Density Functional Tight Binding Model

Rebecca Lindsey, Sorin Bastea, Nir Goldman, Laurence E. Fried

Version 1 posted 18 February 2021

419

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Physical Chemistry

Working Paper

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Sarah I. Allec, Yijing Sun, Jianan Sun, Chia-En A. Chang, Bryan Wong

Version 1 posted 18 March 2019

508

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Theoretical and Computational Chemistry

Review

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Sharma Yamijala, M. Belen Oviedo, Bryan Wong

Version 1 posted 04 March 2022

485

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Theoretical and Computational Chemistry

Working Paper

Obtaining Robust Density Functional Tight Binding Parameters for Solids Across the Periodic Table

Mengnan Cui, Karsten Reuter, Johannes T. Margraf

Version 1 posted 23 February 2024

468

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Theoretical and Computational Chemistry

Working Paper

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

Version 1 posted 24 January 2023

173

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

Majid Mortazavi, Jan Gerit Brandenburg, Reinhard J. Maurer, Alexandre Tkatchenko

Version 1 posted 05 December 2017

580

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Physical Chemistry

Working Paper

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

Jose Rodriguez-Borbon, Amin Kalantar, Sharma Yamijala, M. Belen Oviedo, Wallid Najar, Bryan Wong

Version 1 posted 13 March 2020

854

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Theoretical and Computational Chemistry

Working Paper

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

3,269

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Multi-Fidelity Transfer Learning for Quantum Chemical Data Using A Robust Density Functional Tight Binding Baseline

Mengnan Cui, Karsten Reuter, Johannes T. Margraf

Version 1 posted 22 November 2024

224

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Materials Science

Working Paper

Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Qiang Xu, Daniel Weinberg, Mahmut Okyay, Min Choi, Mauro Del Ben, Bryan Wong

Version 1 posted 27 November 2024

122

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10 results in density functional tight binding in Keywords: density functional tight binding

Investigating 3,4-Bis(3-Nitrofurazan-4-Yl)furoxan Detonation with a Rapidly Tuned Density Functional Tight Binding Model

Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems

Density Functional Tight Binding Calculations for Probing Electronic-Excited States of Large Systems

Obtaining Robust Density Functional Tight Binding Parameters for Solids Across the Periodic Table

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Structure and Stability of Molecular Crystals with Many Body Dispersion Inclusive Density Functional Tight Binding

Field Programmable Gate Arrays (FPGAs) for Enhancing the Speed and Energy Efficiency of Quantum Dynamics Simulations

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

Multi-Fidelity Transfer Learning for Quantum Chemical Data Using A Robust Density Functional Tight Binding Baseline

Photo-Induced Electron-Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

10 results in Keywords: density functional tight binding