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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

The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity

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Henryk Laqua, Linus Bjarne Dittmer, Martin Head-Gordon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184107 (2025)
https://doi.org/10.1063/5.0264572
Published: May 2025
View articletitled, The conundrum of diffuse basis sets: A blessing for accuracy yet a curse for sparsity
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Journal Articles

Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals

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Kenshiro Matsuda, Wataru Ota, Keiko Yamaoka, Kosuke Anraku, Emiko Fujiwara, Kazuhiro Nakamura, Takuya Hosokai, Tohru Sato, Ken Albrecht
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164305 (2025)
https://doi.org/10.1063/5.0252492
Published: April 2025
View articletitled, Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals
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Journal Articles

A graph-based statistical model for carbon nanostructures

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Chang-Chun He, Shao-Gang Xu, Jiarui Zeng, Weijie Huang, Yao Yao, Yu-Jun Zhao, Hu Xu, Xiao-Bao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154104 (2025)
https://doi.org/10.1063/5.0244219
Published: April 2025
View articletitled, A graph-based statistical model for carbon nanostructures
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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 articletitled, 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 articletitled, 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

Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH)

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Mark E. Casida, Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144317 (2025)
https://doi.org/10.1063/5.0255120
Published: April 2025
View articletitled, Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH)
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Journal Articles

Understanding nonlinear molecular responses in highly inhomogeneous electric fields: Insights from imidazole and pyrrole

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G. F. Quinteiro Rosen, V. Manzoni, R. M. Gester, A. R. Cunha, G. I. Pagola, P. F. Provasi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144310 (2025)
https://doi.org/10.1063/5.0253042
Published: April 2025
View articletitled, Understanding nonlinear molecular responses in highly inhomogeneous electric fields: Insights from imidazole and pyrrole
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Journal Articles

Accurate electron densities from quantum Monte Carlo calculations using real-space grids

Open Access
Alexander Kaiser, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134108 (2025)
https://doi.org/10.1063/5.0250838
Published: April 2025
View articletitled, Accurate electron densities from quantum Monte Carlo calculations using real-space grids
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Journal Articles

Tuning configurations and orbitals of vanadyl phthalocyanine on transition metals via surface alloy effect

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Yantao Deng, Shuangzan Lu, Xiaoyu Li, Yun Xing, Han Zhao, Chunyu Yang, Renjie Chen, Yinghui Yu, Min Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134702 (2025)
https://doi.org/10.1063/5.0246931
Published: April 2025
View articletitled, Tuning configurations and orbitals of vanadyl phthalocyanine on transition metals via surface alloy effect
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Journal Articles

Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation

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Fang-Lin Liu, Shu-Juan Gao, Hua-Jin Zhai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114304 (2025)
https://doi.org/10.1063/5.0257359
Published: March 2025
View articletitled, Boron-based B3Zn6− alloy cluster as a hybrid between prismatic and sandwich-like structures: Stabilization of a linear B3 chain motif using electronic transmutation
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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

Numerically stable resonating Hartree–Fock

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Ericka Roy Miller, Shane M. Parker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104115 (2025)
https://doi.org/10.1063/5.0246790
Published: March 2025
View articletitled, Numerically stable resonating Hartree–Fock
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Journal Articles

Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle

Open Access
Sara Giarrusso, Federica Agostini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 091103 (2025)
https://doi.org/10.1063/5.0243705
Published: March 2025
View articletitled, Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle
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Journal Articles

Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP

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Yanzhi Liu, Wenbo Zhang, Mengyang Li, Yaoxiao Zhao, Xiang Zhao, Kun Yuan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094303 (2025)
https://doi.org/10.1063/5.0255637
Published: March 2025
View articletitled, Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP
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Journal Articles

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

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Jincheng Yu, Jiachen Li, Tianyu Zhu, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094101 (2025)
https://doi.org/10.1063/5.0251418
Published: March 2025
View articletitled, Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
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Journal Articles

Pulsed discharge jet laser spectroscopy of the stibino (SbH2) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum

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Fumie X. Sunahori, Dennis J. Clouthier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084305 (2025)
https://doi.org/10.1063/5.0256316
Published: February 2025
View articletitled, Pulsed discharge jet laser spectroscopy of the stibino (SbH2) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum
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Journal Articles

An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids

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Raquel Rubert-Albiol, Daniel Aranda, Enrique Ortí, Jesús Cerdá, Juan Aragó
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064105 (2025)
https://doi.org/10.1063/5.0252054
Published: February 2025
View articletitled, An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids
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Journal Articles

Dynamic excitons in organic light-emitting systems

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Katsuaki Suzuki, Eri Sakuda, Yosuke Tani, Midori Akiyama, Ken Albrecht, Naoya Aizawa, Seiichiro Izawa, Hironori Kaji
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 061001 (2025)
https://doi.org/10.1063/5.0250413
Published: February 2025
View articletitled, Dynamic excitons in organic light-emitting systems
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Journal Articles

Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events

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Adam M. Kinyua, Hrant P. Hratchian, Caroline C. Jarrold, Lee M. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064304 (2025)
https://doi.org/10.1063/5.0245067
Published: February 2025
View articletitled, Photoelectron–remnant interaction effect on remnant wavefunction in low-kinetic energy electron detachment events
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