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Semi-empirical quantum chemical method
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Journal Articles

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals

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Valerii Chuiko, Addison D. S. Richards, Gabriela Sánchez-Díaz, Marco Martínez-González, Wesley Sanchez, Giovanni B. Da Rosa, Michelle Richer, Yilin Zhao, William Adams, Paul A. Johnson, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 132503 (2024)
https://doi.org/10.1063/5.0219015
Published: October 2024
View article titled, ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
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Journal Articles

Modern semiempirical electronic structure methods

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Pavlo O. Dral, Ben Hourahine, Stefan Grimme
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 040401 (2024)
https://doi.org/10.1063/5.0196138
Published: January 2024
View article titled, Modern semiempirical electronic structure methods
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Journal Articles

Synergy of semiempirical models and machine learning in computational chemistry

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Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Maksim Kulichenko, Ying Wai Li, Roman Zubatyuk, Richard Messerly, Olexandr Isayev, Sergei Tretiak
Journal: The Journal of Chemical Physics
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
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Journal Articles

Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach

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Tárcius N. Ramos, Leandro R. Franco, Daniel L. Silva, Sylvio Canuto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024309 (2023)
https://doi.org/10.1063/5.0152308
Published: July 2023
View article titled, Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach
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Includes: Supplementary data
Journal Articles

Quantum chemical descriptors based on semiempirical methods for large biomolecules

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Igor B. Grillo, Gabriel A. Urquiza-Carvalho, Gerd B. Rocha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 201001 (2023)
https://doi.org/10.1063/5.0132687
Published: May 2023
View article titled, Quantum chemical descriptors based on semiempirical methods for large biomolecules
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Journal Articles

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

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Jinzhe Zeng (曾晋哲), Yujun Tao (陶玉君), Timothy J. Giese, Darrin M. York
Journal: The Journal of Chemical Physics
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
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Includes: Supplementary data
Journal Articles

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

Open Access
Francesco Bosia, Peikun Zheng, Alain Vaucher, Thomas Weymuth, Pavlo O. Dral, Markus Reiher
Journal: The Journal of Chemical Physics
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 Sparrow
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Journal Articles

A specific MNDO parameterization for water

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Matthias Hennemann, Timothy Clark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 034106 (2023)
https://doi.org/10.1063/5.0132863
Published: January 2023
View article titled, A specific MNDO parameterization for water
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Includes: Supplementary data
Journal Articles

An efficient protocol for excited states of large biochromophores

Open Access
Oliver Feighan, Frederick R. Manby, Susannah Bourne-Worster
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024107 (2023)
https://doi.org/10.1063/5.0132417
Published: January 2023
View article titled, An efficient protocol for excited states of large biochromophores
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Includes: Supplementary data
Journal Articles

Analytical gradients and derivative couplings for the TDDFT-1D method

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Vishikh Athavale, Hung-Hsuan Teh, Yihan Shao, Joseph Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 244110 (2022)
https://doi.org/10.1063/5.0130404
Published: December 2022
View article titled, Analytical gradients and derivative couplings for the TDDFT-1D method
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Journal Articles

Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms

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Marco Bauer, Adrian L. Dempwolff, Dirk R. Rehn, Andreas Dreuw
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 144101 (2022)
https://doi.org/10.1063/5.0087173
Published: April 2022
View article titled, Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
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Includes: Supplementary data
Journal Articles

A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

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Joseph A. Weatherby, Adrian F. Rumson, Alastair J. A. Price, Alberto Otero de la Roza, Erin R. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 114108 (2022)
https://doi.org/10.1063/5.0083082
Published: March 2022
View article titled, A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
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Includes: Supplementary data
Journal Articles

A deep neural network for molecular wave functions in quasi-atomic minimal basis representation

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M. Gastegger, A. McSloy, M. Luya, K. T. Schütt, R. J. Maurer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 044123 (2020)
https://doi.org/10.1063/5.0012911
Published: July 2020
View article titled, A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
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Includes: Supplementary data
Journal Articles

Fast and accurate predictions of covalent bonds in chemical space

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K. Y. Samuel Chang, Stijn Fias, Raghunathan Ramakrishnan, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 174110 (2016)
https://doi.org/10.1063/1.4947217
Published: May 2016
View article titled, Fast and accurate predictions of covalent bonds in chemical space
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Includes: Supplementary data
Journal Articles

Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization

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Anders S. Christensen, Marcus Elstner, Qiang Cui
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 084123 (2015)
https://doi.org/10.1063/1.4929335
Published: August 2015
View article titled, Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
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Includes: Supplementary data
Journal Articles

A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors

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Thilo Bauer, Christof M. Jäger, Meredith J. T. Jordan, Timothy Clark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 044114 (2015)
https://doi.org/10.1063/1.4927397
Published: July 2015
View article titled, A multi-agent quantum Monte Carlo model for charge transport: Application to organic field-effect transistors
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Includes: Supplementary data
Journal Articles

Influence of water on supra-molecular assembly of 4, 4′-dihydroxy azobenzene on Ag(111)

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Jörg Henzl, Konrad Boom, Karina Morgenstern
Journal: The Journal of Chemical Physics
J. Chem. Phys. 142, 101920 (2015)
https://doi.org/10.1063/1.4907368
Published: February 2015
View article titled, Influence of water on supra-molecular assembly of 4, 4′-dihydroxy azobenzene on Ag(111)
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Journal Articles

Influence of anion on the quadratic nonlinearity and depolarization ratios of scattered second harmonic light from cation-π complexes

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Ravindra Pandey, S. Mukhopadhyay, S. Ramasesha, Puspendu K. Das, Joseph Zyss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 136, 194504 (2012)
https://doi.org/10.1063/1.4716020
Published: May 2012
View article titled, Influence of anion on the quadratic nonlinearity and depolarization ratios of scattered second harmonic light from cation-π complexes
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Includes: Supplementary data
Journal Articles

Interaction of charge carriers with lattice and molecular phonons in crystalline pentacene

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Alberto Girlando, Luca Grisanti, Matteo Masino, Aldo Brillante, Raffaele G. Della Valle, Elisabetta Venuti
Journal: The Journal of Chemical Physics
J. Chem. Phys. 135, 084701 (2011)
https://doi.org/10.1063/1.3625293
Published: August 2011
View article titled, Interaction of charge carriers with lattice and molecular phonons in crystalline pentacene
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Journal Articles

Thermodynamic factors limiting the preservation of aromaticity of adsorbed organic compounds on Si(100): Example of the pyridine

Open Access
R. Coustel, S. Carniato, G. Boureau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 234708 (2011)
https://doi.org/10.1063/1.3599709
Published: June 2011
View article titled, Thermodynamic factors limiting the preservation of aromaticity of adsorbed organic compounds on Si(100): Example of the pyridine
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