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Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224102 (2025)
Published: June 2025
Journal Articles
Function domains and the universal matrix functional of multi-state density functional theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 104113 (2025)
Published: March 2025
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ABFML: A problem-oriented package for rapidly creating, screening, and optimizing new machine learning force fields
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 052502 (2025)
Published: February 2025
Journal Articles
Extending Badger's rule. I. The relationship between energy and structure in hydrogen bonds
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 044106 (2025)
Published: January 2025
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Molecular dynamics studies of knotted polymers
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 244904 (2024)
Published: December 2024
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Splitting probabilities as optimal controllers of rare reactive events
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 054113 (2024)
Published: August 2024
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Event horizon kinetic Monte Carlo
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The Journal of Chemical Physics
J. Chem. Phys. 161, 044109 (2024)
Published: July 2024
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Simulating multipulse NMR spectra of polycrystalline solids in the frequency domain
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 234110 (2024)
Published: June 2024
Journal Articles
Journal Articles
Classification of complex local environments in systems of particle shapes through shape symmetry-encoded data augmentation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 154102 (2024)
Published: April 2024
Includes: Supplementary data
Journal Articles
Local-environment-guided selection of atomic structures for the development of machine-learning potentials
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 074109 (2024)
Published: February 2024
Includes: Supplementary data
Journal Articles
Designer pair statistics of disordered many-particle systems with novel properties
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 044911 (2024)
Published: January 2024
Includes: Supplementary data
Journal Articles
Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 174110 (2023)
Published: November 2023
Includes: Supplementary data
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A geometry-enhanced graph neural network for learning the smoothness of glassy dynamics from static structure
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 144504 (2023)
Published: October 2023
Includes: Supplementary data
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 124502 (2023)
Published: September 2023
Includes: Supplementary data
Journal Articles
Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
Available to PurchaseGrégoire François, Celestino Angeli, Gian Luigi Bendazzoli, Véronique Brumas, Stefano Evangelisti, J. Arjan Berger
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 094106 (2023)
Published: September 2023
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 094105 (2023)
Published: September 2023
Includes: Supplementary data
Journal Articles
A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 034107 (2023)
Published: July 2023
Journal Articles
Effective local potentials for density and density-matrix functional approximations with non-negative screening density
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 184105 (2023)
Published: May 2023
Journal Articles
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 144110 (2023)
Published: April 2023
Includes: Supplementary data
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