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The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194103 (2025)
Published: May 2025
Journal Articles
Automated potential energy surface development and quasi-classical dynamics for the F− + SiH3I system
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 194306 (2024)
Published: November 2024
Journal Articles
The tale of HORTON: Lessons learned in a decade of scientific software development
Available to PurchaseMatthew Chan, Toon Verstraelen, Alireza Tehrani, Michelle Richer, Xiaotian Derrick Yang, Taewon David Kim, Esteban Vöhringer-Martinez, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 162501 (2024)
Published: April 2024
Journal Articles
Automated potential energy surface development and comprehensive dynamics for the F + CH3NH2 reaction
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 064304 (2024)
Published: February 2024
Journal Articles
ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 134306 (2023)
Published: October 2023
Includes: Supplementary data
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Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 024108 (2023)
Published: July 2023
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Investigating the role of carbon doping on the structural and energetic properties of small aluminum clusters using quantum Monte Carlo
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 224305 (2023)
Published: June 2023
Journal Articles
How good are recent density functionals for ground and excited states of one-electron systems?
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 174113 (2022)
Published: November 2022
Includes: Supplementary data
Journal Articles
Can the Hartree–Fock kinetic energy exceed the exact kinetic energy?
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 154106 (2022)
Published: October 2022
Includes: Supplementary data
Journal Articles
Magnetic-translational sum rule and approximate models of the molecular Berry curvature
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 134108 (2022)
Published: October 2022
Journal Articles
Gaussian product rule for two-electron wave functions
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 084123 (2022)
Published: August 2022
Journal Articles
Comparing correlation components and approximations in Hartree–Fock and Kohn–Sham theories via an analytical test case study
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 157, 054102 (2022)
Published: August 2022
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An orbital-based representation for accurate quantum machine learning
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 114101 (2022)
Published: March 2022
Includes: Supplementary data
Journal Articles
Cholesky decomposition of complex two-electron integrals over GIAOs: Efficient MP2 computations for large molecules in strong magnetic fields
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 156, 044115 (2022)
Published: January 2022
Includes: Supplementary data
Journal Articles
Arbitrarily accurate quantum alchemy
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 224103 (2021)
Published: December 2021
Journal Articles
Variations of the Hartree–Fock fractional-spin error for one electron
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 054107 (2021)
Published: August 2021
Includes: Supplementary data
Journal Articles
An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and benchmark
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 155, 014105 (2021)
Published: July 2021
Includes: Supplementary data
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Speeding up Hartree–Fock and Kohn–Sham calculations with first-order corrections
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 154, 164114 (2021)
Published: April 2021
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 154, 131104 (2021)
Published: April 2021
Includes: Supplementary data
Journal Articles
Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 154, 074105 (2021)
Published: February 2021
Includes: Supplementary data
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