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Journal Articles

Synergy of semiempirical models and machine learning in computational chemistry

Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Maksim Kulichenko, Ying Wai Li, Roman Zubatyuk, Richard Messerly, Olexandr Isayev, Sergei Tretiak

J. Chem. Phys. 159, 110901 (2023)

https://doi.org/10.1063/5.0151833

Published: September 2023

View article titled, Synergy of semiempirical models and machine learning in computational chemistry

Journal Articles

Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

Tatsuki Hanada, Hiroki Uratani, Hiromi Nakai

J. Chem. Phys. 159, 054101 (2023)

https://doi.org/10.1063/5.0159424

Published: August 2023

View article titled, Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

Includes: Supplementary data

Journal Articles

Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide

C. Panosetti, Y. Lee, A. Samtsevych, C. Scheurer

J. Chem. Phys. 158, 224115 (2023)

https://doi.org/10.1063/5.0141233

Published: June 2023

View article titled, Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide

Journal Articles

Effect of surface functional groups on MXene conductivity

Rabi Khanal, Stephan Irle

J. Chem. Phys. 158, 194701 (2023)

https://doi.org/10.1063/5.0141589

Published: May 2023

View article titled, Effect of surface functional groups on MXene conductivity

Includes: Supplementary data

Journal Articles

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

Yoshifumi Nishimura, Hiromi Nakai

J. Chem. Phys. 158, 164101 (2023)

https://doi.org/10.1063/5.0147535

Published: April 2023

View article titled, Enabling large-scale quantum path integral molecular dynamics simulations through the integration of D<sc>cdftbmd</sc> and i-PI codes

Journal Articles

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Nir Goldman, Laurence E. Fried, Rebecca K. Lindsey, C. Huy Pham, R. Dettori

J. Chem. Phys. 158, 144112 (2023)

https://doi.org/10.1063/5.0141616

Published: April 2023

View article titled, Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Journal Articles

Model selection in atomistic simulation

Jonathan E. Moussa

J. Chem. Phys. 158, 134103 (2023)

https://doi.org/10.1063/5.0142248

Published: April 2023

View article titled, Model selection in atomistic simulation

Journal Articles

Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Megan Y. Deshaye, Alex T. Wrede, Tim Kowalczyk

J. Chem. Phys. 158, 134104 (2023)

https://doi.org/10.1063/5.0139023

Published: April 2023

View article titled, Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Includes: Supplementary data

Journal Articles

Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Enrique M. Cabaleiro-Lago, Berta Fernández, Roberto Rodríguez-Fernández, Jesús Rodríguez-Otero, Saulo A. Vázquez

J. Chem. Phys. 158, 124105 (2023)

https://doi.org/10.1063/5.0140668

Published: March 2023

View article titled, Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Includes: Supplementary data

Journal Articles

Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

Denis Maag, Josua Böser, Henryk A. Witek, Ben Hourahine, Marcus Elstner, Tomáš Kubař

J. Chem. Phys. 158, 124107 (2023)

https://doi.org/10.1063/5.0137122

Published: March 2023

View article titled, Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

Journal Articles

A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86

Stefan Grimme, Marcel Müller, Andreas Hansen

J. Chem. Phys. 158, 124111 (2023)

https://doi.org/10.1063/5.0137838

Published: March 2023

View article titled, A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86

Includes: Supplementary data

Journal Articles

Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

Jinzhe Zeng (曾晋哲), Yujun Tao (陶玉君), Timothy J. Giese, Darrin M. York

J. Chem. Phys. 158, 124110 (2023)

https://doi.org/10.1063/5.0139281

Published: March 2023

View article titled, Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

Includes: Supplementary data

Journal Articles

Accelerating the density-functional tight-binding method using graphical processing units

Van-Quan Vuong, Caterina Cevallos, Ben Hourahine, Bálint Aradi, Jacek Jakowski, Stephan Irle, Cristopher Camacho

J. Chem. Phys. 158, 084802 (2023)

https://doi.org/10.1063/5.0130797

Published: February 2023

View article titled, Accelerating the density-functional tight-binding method using graphical processing units

Includes: Supplementary data

Journal Articles

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Christoph Bannwarth, Todd J. Martínez

J. Chem. Phys. 158, 074109 (2023)

https://doi.org/10.1063/5.0132776

Published: February 2023

View article titled, SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Includes: Supplementary data

Journal Articles

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Christian F. A. Negre, Michael E. Wall, Anders M. N. Niklasson

J. Chem. Phys. 158, 074108 (2023)

https://doi.org/10.1063/5.0137119

Published: February 2023

View article titled, Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Includes: Supplementary data

Journal Articles

Evaluation of tight-binding DFT performance for the description of organic photochromes properties

Corentin Poidevin, Gwenhaël Duplaix-Rata, Karine Costuas, Arnaud Fihey

J. Chem. Phys. 158, 074303 (2023)

https://doi.org/10.1063/5.0133418

Published: February 2023

View article titled, Evaluation of tight-binding DFT performance for the description of organic photochromes properties

Includes: Supplementary data

Journal Articles

Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability

Van-Quan Vuong, Qiang Cui

J. Chem. Phys. 158, 064111 (2023)

https://doi.org/10.1063/5.0132903

Published: February 2023

View article titled, Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability

Includes: Supplementary data

Journal Articles

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O. Dral, Markus Reiher

J. Chem. Phys. 158, 054118 (2023)

https://doi.org/10.1063/5.0136404

Published: February 2023

View article titled, Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with <sc>Sparrow</sc>

Journal Articles

Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

Yoshifumi Nishimura, Hiromi Nakai

J. Chem. Phys. 158, 054106 (2023)

https://doi.org/10.1063/5.0132573

Published: February 2023

View article titled, Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

Includes: Supplementary data

Journal Articles

Spin–orbit coupling corrections for the GFN-xTB method

Gautam Jha, Thomas Heine

J. Chem. Phys. 158, 044120 (2023)

https://doi.org/10.1063/5.0129071

Published: January 2023

View article titled, Spin–orbit coupling corrections for the GFN-xTB method

Includes: Supplementary data

NARROW

Topics

Synergy of semiempirical models and machine learning in computational chemistry

Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study

Black box vs gray box: Comparing GAP and GPrep-DFTB for ruthenium and ruthenium oxide

Effect of surface functional groups on MXene conductivity

Enabling large-scale quantum path integral molecular dynamics simulations through the integration of Dcdftbmd and i-PI codes

Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials

Model selection in atomistic simulation

Electronic transition dipole moments from time-independent excited-state density-functional tight-binding

Functional group corrections to the GFN2-xTB and PM6 semiempirical methods for noncovalent interactions in alkanes and alkenes

Mechanism of proton-coupled electron transfer described with QM/MM implementation of coupled-perturbed density-functional tight-binding

A non-self-consistent tight-binding electronic structure potential in a polarized double-ζ basis set for all spd-block elements up to Z = 86

Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states

Accelerating the density-functional tight-binding method using graphical processing units

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Evaluation of tight-binding DFT performance for the description of organic photochromes properties

Reparameterization of the chemical-potential equalization model with DFTB3: A practical balance between accuracy and transferability

Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow

Species-selective nanoreactor molecular dynamics simulations based on linear-scaling tight-binding quantum chemical calculations

Spin–orbit coupling corrections for the GFN-xTB method

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