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Semi-empirical quantum chemical method
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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
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

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

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

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

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 <sc>Sparrow</sc>
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Journal Articles

A specific MNDO parameterization for water

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

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

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

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

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

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

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

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

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)

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

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-<em>π</em> complexes
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Includes: Supplementary data
Journal Articles

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

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

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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Journal Articles

Geometry and quadratic nonlinearity of charge transfer complexes in solution using depolarized hyper-Rayleigh scattering

Ravindra Pandey, Sampa Ghosh, S. Mukhopadhyay, S. Ramasesha, Puspendu K. Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 044533 (2011)
https://doi.org/10.1063/1.3514922
Published: January 2011
View article titled, Geometry and quadratic nonlinearity of charge transfer complexes in solution using depolarized hyper-Rayleigh scattering
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Includes: Supplementary data
Journal Articles

Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

S. Mukhopadhyay, Ravindra Pandey, Puspendu K. Das, S. Ramasesha
Journal: The Journal of Chemical Physics
J. Chem. Phys. 134, 044534 (2011)
https://doi.org/10.1063/1.3526748
Published: January 2011
View article titled, Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study
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