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Journal Articles

Construction of strongly orthogonal geminals and group functions with general spinorbitals

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Kaho Nakatani, Naoki Nakatani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034113 (2025)
https://doi.org/10.1063/5.0273486
Published: July 2025
View article titled, Construction of strongly orthogonal geminals and group functions with general spinorbitals
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Journal Articles

Parameterized attenuated exchange for generalized TDHF@vW applications

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Barry Y. Li, Tim Duong, Tucker Allen, Nadine C. Bradbury, Justin R. Caram, Daniel Neuhauser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034102 (2025)
https://doi.org/10.1063/5.0273771
Published: July 2025
View article titled, Parameterized attenuated exchange for generalized TDHF@vW applications
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Journal Articles

Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets

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Paul Anton Albrecht, Chiara Morassut, Emanuele Coccia, Tillmann Klamroth, Peter Saalfrank, Eleonora Luppi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024135 (2025)
https://doi.org/10.1063/5.0254429
Published: July 2025
View article titled, Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets
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Journal Articles

The energy denominator effect in lambda-doubling

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Robert J. Gordon, Robert W. Field
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024313 (2025)
https://doi.org/10.1063/5.0277788
Published: July 2025
View article titled, The energy denominator effect in lambda-doubling
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Journal Articles

How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective

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Dakshitha Abeygunewardane, Thomas Weinacht, Spiridoula Matsika
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024314 (2025)
https://doi.org/10.1063/5.0274633
Published: July 2025
View article titled, How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective
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Journal Articles

UV photodissociation of oxygen dimer cation O4+ studied by an ion imaging technique and theoretical calculations

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Yu Watabe, Takumi Koshiba, Yuri Ito, Manabu Kanno, Keijiro Ohshimo, Fuminori Misaizu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024301 (2025)
https://doi.org/10.1063/5.0275053
Published: July 2025
View article titled, UV photodissociation of oxygen dimer cation O4+ studied by an ion imaging technique and theoretical calculations
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Journal Articles

A better multi-reference Davidson correction for internally contracted and uncontracted multi-reference configuration interaction calculations

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David W. Schwenke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014105 (2025)
https://doi.org/10.1063/5.0273760
Published: July 2025
View article titled, A better multi-reference Davidson correction for internally contracted and uncontracted multi-reference configuration interaction calculations
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Journal Articles

Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules

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Yongkang Lyu, Zhizheng Cao, Fuliang Zhang, Yonglin Cui, Changzhe Zhang, Qingtian Meng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244301 (2025)
https://doi.org/10.1063/5.0271666
Published: June 2025
View article titled, Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules
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Journal Articles

Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets

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Zhebin Guan, Hong Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224111 (2025)
https://doi.org/10.1063/5.0269968
Published: June 2025
View article titled, Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets
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Journal Articles

Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection

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Tengwei Chen, Huihui Deng, Wei Wu, Zhenhua Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214306 (2025)
https://doi.org/10.1063/5.0271184
Published: June 2025
View article titled, Stereoselectivity of cis–trans photoisomerization in ethylene: The significance of symmetry breaking minimum energy conical intersection
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Journal Articles

Noncollinear generalization of nonlocal pure exchange–correlation functionals

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Tai Wang, Hao Li, Zhichen Pu, Yi Qin Gao, Yunlong Xiao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
https://doi.org/10.1063/5.0260762
Published: June 2025
View article titled, Noncollinear generalization of nonlocal pure exchange–correlation functionals
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Journal Articles

Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents

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Xiangyu Li, Yajing Wang, Pengfei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194903 (2025)
https://doi.org/10.1063/5.0268339
Published: May 2025
View article titled, Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents
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Journal Articles

UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine

Open Access
Manuel Algarra, Stephane Labat, José Enrique Rodríguez-Borges, María Soledad Pino-González, Jean Marc Sotiropoulos, Juan Soto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194303 (2025)
https://doi.org/10.1063/5.0261967
Published: May 2025
View article titled, UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine
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Journal Articles

Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds

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Sangmin Jeong, Eunji Park, Joonghan Kim, Kyung Hwan Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194301 (2025)
https://doi.org/10.1063/5.0256292
Published: May 2025
View article titled, Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds
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Journal Articles

The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model

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Juan J. Aucar, Alejandro F. Maldonado, Juan I. Melo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194103 (2025)
https://doi.org/10.1063/5.0264596
Published: May 2025
View article titled, The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model
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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 article titled, Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
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Journal Articles

An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions

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Yuriy Yu. Rusakov, Irina L. Rusakova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164111 (2025)
https://doi.org/10.1063/5.0265111
Published: April 2025
View article titled, An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions
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Journal Articles

Ionization-induced proton and energy transfer in liquid water

Open Access
Ludger Inhester, Arturo Sopena Moros, Sam Macé, Caroline Arnold, Robin Santra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154503 (2025)
https://doi.org/10.1063/5.0258328
Published: April 2025
View article titled, Ionization-induced proton and energy transfer in liquid water
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Journal Articles

Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation

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Qi Song, Junfeng Wu, Wenli Zou, Yibo Lei, Bingbing Suo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154304 (2025)
https://doi.org/10.1063/5.0258546
Published: April 2025
View article titled, Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation
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Journal Articles

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference

Open Access
Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144110 (2025)
https://doi.org/10.1063/5.0262473
Published: April 2025
View article titled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
Open the PDF for Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference in another window