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Journal Articles
Scattering-based structural reconstruction by dimensional elevation
Available to PurchaseGuan-Rong Huang, Chi-Huan Tung, Lionel Porcar, Yuya Shinohara, Changwoo Do, Wei-Ren Chen, Pengwen Chen
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174102 (2025)
Published: May 2025
Journal Articles
Journal Articles
Equation-of-motion regularized orbital-optimized second-order perturbation theory with the density-fitting approximation
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 114108 (2024)
Published: September 2024
Journal Articles
Expanding density-correlation machine learning representations for anisotropic coarse-grained particles
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 074112 (2024)
Published: August 2024
Journal Articles
Maximization of linear independence of basis function products
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 234106 (2024)
Published: June 2024
Journal Articles
Unraveling the collinearity in short-range order parameters for lattice configurations arising from topological constraints
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 204101 (2024)
Published: May 2024
Includes: Supplementary data
Journal Articles
Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels
Available to PurchaseJean-Luc Fattebert, Christian F. A. Negre, Joshua Finkelstein, Jamaludin Mohd-Yusof, Daniel Osei-Kuffuor, Michael E. Wall, Yu Zhang, Nicolas Bock, Susan M. Mniszewski
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 122501 (2024)
Published: March 2024
Journal Articles
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Available to PurchaseErik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 124114 (2024)
Published: March 2024
Journal Articles
Avoiding matrix exponentials for large transition rate matrices
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 094109 (2024)
Published: March 2024
Includes: Supplementary data
Journal Articles
Positivity preserving density matrix minimization at finite temperatures via square root
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 074107 (2024)
Published: February 2024
Includes: Supplementary data
Journal Articles
Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 034104 (2024)
Published: January 2024
Journal Articles
Journal Articles
Ordered ground state configurations of the asymmetric Wigner bilayer system—Revisited with unsupervised learning
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 204112 (2023)
Published: November 2023
Includes: Supplementary data
Journal Articles
Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 154109 (2023)
Published: October 2023
Journal Articles
A spectrum adaptive kernel polynomial method
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 114101 (2023)
Published: September 2023
Journal Articles
Inexact iterative numerical linear algebra for neural network-based spectral estimation and rare-event prediction
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 159, 014110 (2023)
Published: July 2023
Journal Articles
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 214109 (2023)
Published: June 2023
Journal Articles
Computing vibrational energy levels using a canonical polyadic tensor method with a fixed rank and a contraction tree
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 214102 (2023)
Published: June 2023
Journal Articles
Porting fragmentation methods to GPUs using an OpenMP API: Offloading the resolution-of-the-identity second-order Møller–Plesset perturbation method
Available to PurchaseBuu Q. Pham, Laura Carrington, Ananta Tiwari, Sarom S. Leang, Melisa Alkan, Colleen Bertoni, Dipayan Datta, Tosaporn Sattasathuchana, Peng Xu, Mark S. Gordon
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 164115 (2023)
Published: April 2023
Journal Articles
Complexity reduction in density functional theory: Locality in space and energy
Available to PurchaseWilliam Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 158, 164114 (2023)
Published: April 2023
Includes: Supplementary data
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