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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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Dmytro Mihrin, Sahar Hafizi Yazdabadi, Karen Louise Feilberg, René Wugt Larsen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224303 (2025)
https://doi.org/10.1063/5.0269120
Published: June 2025
View articletitled, 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 Articles

Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model

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Magnus 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)
https://doi.org/10.1063/5.0271032
Published: June 2025
View articletitled, Cluster perturbation theory. XII. Parallel implementation of variational excitation energy series for the coupled cluster singles and doubles model
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Journal Articles

Spin-polarized alkali-metal trimers revisited

Open Access
J. Klimeš, P. Soldán
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 211101 (2025)
https://doi.org/10.1063/5.0268633
Published: June 2025
View articletitled, Spin-polarized alkali-metal trimers revisited
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Journal Articles

EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides

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Young Choon Park, Ajith Perera, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
https://doi.org/10.1063/5.0274777
Published: May 2025
View articletitled, EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal Articles

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods

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Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184110 (2025)
https://doi.org/10.1063/5.0262453
Published: May 2025
View articletitled, Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
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Journal Articles

Photoelectron imaging spectroscopy of Ag3− in the S0 and S1 states

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Yuta 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)
https://doi.org/10.1063/5.0270711
Published: May 2025
View articletitled, Photoelectron imaging spectroscopy of Ag3− in the S0 and S1 states
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Journal Articles

Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities

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Raviraj Mandalia, Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184106 (2025)
https://doi.org/10.1063/5.0267912
Published: May 2025
View articletitled, Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
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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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Caroline S. Glick, Rameshwar L. Kumawat, C. David Sherrill
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174106 (2025)
https://doi.org/10.1063/5.0268710
Published: May 2025
View articletitled, Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers
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Journal Articles

Response properties from frozen-density embedding approximate second-order coupled-cluster theory

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Niklas Niemeyer, Johannes Neugebauer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174110 (2025)
https://doi.org/10.1063/5.0260850
Published: May 2025
View articletitled, Response properties from frozen-density embedding approximate second-order coupled-cluster theory
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Journal Articles

Rotational excitation of protonated carbon dioxide (HOCO+) in collisions with molecular hydrogen

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Paul J. Dagdigian
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174308 (2025)
https://doi.org/10.1063/5.0269751
Published: May 2025
View articletitled, Rotational excitation of protonated carbon dioxide (HOCO+) in collisions with molecular hydrogen
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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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Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164108 (2025)
https://doi.org/10.1063/5.0263582
Published: April 2025
View articletitled, 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 Articles

Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing

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Dibyendu Mondal, Chayan Patra, Dipanjali Halder, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164105 (2025)
https://doi.org/10.1063/5.0258899
Published: April 2025
View articletitled, Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing
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Journal Articles

Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −

Open Access
Victor P. Vysotskiy, Ulf Ryde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165101 (2025)
https://doi.org/10.1063/5.0261086
Published: April 2025
View articletitled, Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
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Journal Articles

Equation-of-motion internally contracted multireference unitary coupled-cluster theory

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Shuhang Li, Zijun Zhao, Francesco A. Evangelista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154112 (2025)
https://doi.org/10.1063/5.0261000
Published: April 2025
View articletitled, Equation-of-motion internally contracted multireference unitary coupled-cluster theory
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Journal Articles

Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset

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Benjamin 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)
https://doi.org/10.1063/5.0254021
Published: April 2025
View articletitled, Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset
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Journal Articles

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

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Andy Jiang, Henry F. Schaefer, III, Justin M. Turney
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144102 (2025)
https://doi.org/10.1063/5.0257672
Published: April 2025
View articletitled, Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory
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Journal Articles

On the applicability of CCSD(T) for dispersion interactions in large conjugated systems

Open Access
S. Lambie, D. Kats, D. Usvyat, A. Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114112 (2025)
https://doi.org/10.1063/5.0246763
Published: March 2025
View articletitled, On the applicability of CCSD(T) for dispersion interactions in large conjugated systems
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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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Nhan Tri Tran, Lan Nguyen Tran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104109 (2025)
https://doi.org/10.1063/5.0246440
Published: March 2025
View articletitled, 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 Articles

Benchmarking third-order cluster perturbation theory for electronically excited states

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Magnus B. Johansen, Hector H. Corzo, Andreas E. Hillers-Bendtsen, Kurt V. Mikkelsen, Dmytro Bykov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094106 (2025)
https://doi.org/10.1063/5.0253976
Published: March 2025
View articletitled, Benchmarking third-order cluster perturbation theory for electronically excited states
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Includes: Supplementary data
Journal Articles

Accuracy of charge densities in electronic structure calculations

Open Access
Moritz Gubler, Moritz R. Schäfer, Jörg Behler, Stefan Goedecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094103 (2025)
https://doi.org/10.1063/5.0251833
Published: March 2025
View articletitled, Accuracy of charge densities in electronic structure calculations
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