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Journal Articles

Ab initio simulation of spin-vibronic spectra of methoxy radical

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Ketan Sharma, Oleg A. Vasilyev, John F. Stanton, Terry A. Miller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184103 (2025)
https://doi.org/10.1063/5.0266367
Published: May 2025
View articletitled, Ab initio simulation of spin-vibronic spectra of methoxy radical
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Journal Articles

Terahertz waves facilitate capsaicin expulsion from TRPV1

Zhi Zhu, Junquan Zhu, Shiyu Gu, Anqi Wang, Peng Chen, Jihua Cao, Yangmei Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184301 (2025)
https://doi.org/10.1063/5.0263609
Published: May 2025
View articletitled, Terahertz waves facilitate capsaicin expulsion from TRPV1
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Includes: Supplementary data
Journal Articles

Imaging the photochemical dynamics of cyclobutanone with MeV ultrafast electron diffraction

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Tianyu Wang, Hui Jiang, Cheng Jin, Xiao Zou, Pengfei Zhu, Tao Jiang, Feng He, Dao Xiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184201 (2025)
https://doi.org/10.1063/5.0267186
Published: May 2025
View articletitled, Imaging the photochemical dynamics of cyclobutanone with MeV ultrafast electron diffraction
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Journal Articles

Considerations in the use of machine learning force fields for free energy calculations

Orlando A. Mendible-Barreto, Jonathan K. Whitmer, Yamil J. Colón
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174119 (2025)
https://doi.org/10.1063/5.0252043
Published: May 2025
View articletitled, Considerations in the use of machine learning force fields for free energy calculations
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Journal Articles

Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis

Alea Miako Tokita, Timothée Devergne, A. Marco Saitta, Jörg Behler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174120 (2025)
https://doi.org/10.1063/5.0268948
Published: May 2025
View articletitled, Free energy profiles for chemical reactions in solution from high-dimensional neural network potentials: The case of the Strecker synthesis
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Journal Articles

Low-energy dissociative recombination of OH+

J. Forer, D. Hvizdoš, C. H. Greene, V. Kokoouline
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174115 (2025)
https://doi.org/10.1063/5.0261887
Published: May 2025
View articletitled, Low-energy dissociative recombination of OH+
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Journal Articles

Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet

Simon H. Albrechtsen, Jeppe K. Christensen, Christian E. Petersen, Constant A. Schouder, Pedro Javier Carchi-Villalta, Iker Sánchez-Pérez, Massimiliano Bartolomei, Tomás González-Lezana, Fernando Pirani, Henrik Stapelfeldt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174309 (2025)
https://doi.org/10.1063/5.0260588
Published: May 2025
View articletitled, Femtosecond-and-atom-resolved solvation dynamics of a Na+ ion in a helium nanodroplet
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Journal Articles

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

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

An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition

Yunsong Fu, Ye Mei, Chungen Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174101 (2025)
https://doi.org/10.1063/5.0259470
Published: May 2025
View articletitled, An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition
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Journal Articles

Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron–phonon coupling surface: Cu(110)

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Federico J. Gonzalez, Alberto S. Muzas, J. Iñaki Juaristi, Maite Alducin, H. Fabio Busnengo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174701 (2025)
https://doi.org/10.1063/5.0256832
Published: May 2025
View articletitled, Femtosecond laser-induced diffusion and desorption of CO adsorbed on a weak electron–phonon coupling surface: Cu(110)
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Journal Articles

Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena

Gerrit N. Christenson, James D. Gaynor
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174202 (2025)
https://doi.org/10.1063/5.0263277
Published: May 2025
View articletitled, Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena
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Journal Articles

Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment

Dorothee Schaffner, Ayad Bellili, Marius Gerlach, Emil Karaev, Muneerah Mogren Al Mogren, John Bozek, Ingo Fischer, Majdi Hochlaf
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164310 (2025)
https://doi.org/10.1063/5.0261472
Published: April 2025
View articletitled, Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment
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Journal Articles

Cold collisions of highly vibrationally excited and aligned D2 with Ne

Cristina Sanz-Sanz, Bikramaditya Mandal, Pablo G. Jambrina, F. Javier Aoiz, Naduvalath Balakrishnan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164307 (2025)
https://doi.org/10.1063/5.0266360
Published: April 2025
View articletitled, Cold collisions of highly vibrationally excited and aligned D2 with Ne
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Journal Articles

Selective formation and spectroscopic characterization of the H2CCS•+ radical cation via dissociative ionization of thiophene

Jake A. Diprose, Kim Steenbakkers, Matteo Michielan, Miroslav Polášek, Daniela Ascenzi, Sandra Brünken, Claire Romanzin, Brianna R. Heazlewood, Vincent Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164304 (2025)
https://doi.org/10.1063/5.0260839
Published: April 2025
View articletitled, Selective formation and spectroscopic characterization of the H2CCS•+ radical cation via dissociative ionization of thiophene
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Journal Articles

Li4F4−: Planar tetracoordinate fluorine in a highly viable binary mono-anionic cluster

Bo Jin, Miao Yan, Lin-Yan Feng, Zai-Ran Wang, Chang-Qing Miao, Ying-Jin Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164301 (2025)
https://doi.org/10.1063/5.0259060
Published: April 2025
View articletitled, Li4F4−: Planar tetracoordinate fluorine in a highly viable binary mono-anionic cluster
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Journal Articles

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

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

Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces

Alexander Ibrahim, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164503 (2025)
https://doi.org/10.1063/5.0268558
Published: April 2025
View articletitled, Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces
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Journal Articles

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

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

A charge calibration strategy for describing the charge transfer during the electrochemical elementary step

Xin-Mao Lv, Sheng-Jie Qian, Hao Cao, Yang-Gang Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154702 (2025)
https://doi.org/10.1063/5.0240019
Published: April 2025
View articletitled, A charge calibration strategy for describing the charge transfer during the electrochemical elementary step
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Journal Articles

Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions

Breno R. L. Galvão, Márcio O. Alves, Dandan Lu, Hua Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154301 (2025)
https://doi.org/10.1063/5.0260316
Published: April 2025
View articletitled, Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions
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