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ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
Available to PurchaseValerii 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)
Published: October 2024
Journal Articles
Journal Articles
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)
Published: September 2023
Journal Articles
Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 024309 (2023)
Published: July 2023
Includes: Supplementary data
Journal Articles
Quantum chemical descriptors based on semiempirical methods for large biomolecules
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 201001 (2023)
Published: May 2023
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Modern semiempirical electronic structure methods and machine learning potentials for drug discovery: Conformers, tautomers, and protonation states
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 124110 (2023)
Published: March 2023
Includes: Supplementary data
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Ultra-fast semi-empirical quantum chemistry for high-throughput computational campaigns with Sparrow
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 054118 (2023)
Published: February 2023
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A specific MNDO parameterization for water
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 034106 (2023)
Published: January 2023
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 024107 (2023)
Published: January 2023
Includes: Supplementary data
Journal Articles
Analytical gradients and derivative couplings for the TDDFT-1D method
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 244110 (2022)
Published: December 2022
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Exploring the accuracy and usefulness of semi-empirically scaled ADC schemes by blending second and third order terms
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 144101 (2022)
Published: April 2022
Includes: Supplementary data
Journal Articles
A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism
Available to PurchaseJoseph 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)
Published: March 2022
Includes: Supplementary data
Journal Articles
A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 153, 044123 (2020)
Published: July 2020
Includes: Supplementary data
Journal Articles
Fast and accurate predictions of covalent bonds in chemical space
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 144, 174110 (2016)
Published: May 2016
Includes: Supplementary data
Journal Articles
Improving intermolecular interactions in DFTB3 using extended polarization from chemical-potential equalization
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 143, 084123 (2015)
Published: August 2015
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 143, 044114 (2015)
Published: July 2015
Includes: Supplementary data
Journal Articles
Influence of water on supra-molecular assembly of 4, 4′-dihydroxy azobenzene on Ag(111)
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 142, 101920 (2015)
Published: February 2015
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 136, 194504 (2012)
Published: May 2012
Includes: Supplementary data
Journal Articles
Interaction of charge carriers with lattice and molecular phonons in crystalline pentacene
Available to PurchaseAlberto 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)
Published: August 2011
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