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Journal Articles
Hydrogen-bond rearrangements in the self-association and microhydration of ethylene glycol: A combined infrared and theoretical conformational sampling investigation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224303 (2025)
Published: June 2025
Journal Articles
Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
Available to PurchaseMagnus Bukhave Johansen, Theo Juncker von Buchwald, Phillip Gustav Iuel Lunøe Dünweber, Lars Henrik Olsen, Andreas Erbs Hillers-Bendtsen, Frederik Ø. Kjeldal, Jeppe Olsen, Poul Jørgensen, Kurt V. Mikkelsen
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214110 (2025)
Published: June 2025
Journal Articles
Spin-polarized alkali-metal trimers revisited
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 211101 (2025)
Published: June 2025
Journal Articles
EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
Published: May 2025
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Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 184110 (2025)
Published: May 2025
Journal Articles
Photoelectron imaging spectroscopy of Ag3− in the S0 and S1 states
Available to PurchaseYuta Suzuki, Tasuku Nishizato, Kazuaki Matsumoto, Yuta Ushiki, Yuma Aoki, Akira Terasaki, Takuya Horio
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 184304 (2025)
Published: May 2025
Journal Articles
Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 184106 (2025)
Published: May 2025
Journal Articles
Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174106 (2025)
Published: May 2025
Journal Articles
Response properties from frozen-density embedding approximate second-order coupled-cluster theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174110 (2025)
Published: May 2025
Journal Articles
Rotational excitation of protonated carbon dioxide (HOCO+) in collisions with molecular hydrogen
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174308 (2025)
Published: May 2025
Journal Articles
Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164108 (2025)
Published: April 2025
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Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164105 (2025)
Published: April 2025
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Journal Articles
Equation-of-motion internally contracted multireference unitary coupled-cluster theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 154112 (2025)
Published: April 2025
Journal Articles
Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
Available to PurchaseBenjamin X. Shi, Flaviano Della Pia, Yasmine S. Al-Hamdani, Angelos Michaelides, Dario Alfè, Andrea Zen
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144107 (2025)
Published: April 2025
Journal Articles
Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144102 (2025)
Published: April 2025
Journal Articles
Journal Articles
Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 104109 (2025)
Published: March 2025
Journal Articles
Benchmarking third-order cluster perturbation theory for electronically excited states
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 094106 (2025)
Published: March 2025
Includes: Supplementary data
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