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Journal Articles

Quantification of the basis set error for molecules in strong magnetic fields and general orientation

Open Access
Raunak Farhaz, Florian A. Bischoff, Simon Blaschke, Stella Stopkowicz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034308 (2025)
https://doi.org/10.1063/5.0274736
Published: July 2025
View article titled, Quantification of the basis set error for molecules in strong magnetic fields and general orientation
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Journal Articles

Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics

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Hao Zeng, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024131 (2025)
https://doi.org/10.1063/5.0276946
Published: July 2025
View article titled, Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics
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Journal Articles

An extended semiclassical initial value representation approach to IR spectroscopy

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Cecilia Lanzi, Chiara Aieta, Michele Ceotto, Riccardo Conte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024122 (2025)
https://doi.org/10.1063/5.0280371
Published: July 2025
View article titled, An extended semiclassical initial value representation approach to IR spectroscopy
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Journal Articles

Renormalization of states and quasiparticles in many-body downfolding

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Annabelle Canestraight, Zhen Huang, Lin Lin, Vojtech Vlcek
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024114 (2025)
https://doi.org/10.1063/5.0276233
Published: July 2025
View article titled, Renormalization of states and quasiparticles in many-body downfolding
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Journal Articles

The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states

Open Access
Stefano Falcinelli, Junwen Zou, Andreas Osterwalder, Eleonora Manuali, Franco Vecchiocattivi, Fernando Pirani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024306 (2025)
https://doi.org/10.1063/5.0275289
Published: July 2025
View article titled, The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states
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Journal Articles

Kerr nonlinearity in cavity-enhanced conical-intersection-driven singlet fission

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Youhao Chang, Kewei Sun, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024107 (2025)
https://doi.org/10.1063/5.0274072
Published: July 2025
View article titled, Kerr nonlinearity in cavity-enhanced conical-intersection-driven singlet fission
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Journal Articles

A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces

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ZhiKai Jiang, Liang Zhang, Laurent Bonnet, Dongzheng Yang, Bin Jiang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 014706 (2025)
https://doi.org/10.1063/5.0273069
Published: July 2025
View article titled, A practical quasi-classical trajectory method to avoid zero-point energy leakage in dissociative chemisorption of polyatomic molecules on surfaces
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Journal Articles

Quantum dynamics of a two-dimensional model in a microcavity: Polaritonic states of the Hénon–Heiles system

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F. Calvo, C. Falvo, P. Parneix
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244306 (2025)
https://doi.org/10.1063/5.0268045
Published: June 2025
View article titled, Quantum dynamics of a two-dimensional model in a microcavity: Polaritonic states of the Hénon–Heiles system
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Journal Articles

Dissipative engineering with strong light–matter coupling for optimized photo-oxidation suppression in organic chromophores

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Po-Chen Kuo, Shen-Liang Yang, Neill Lambert, Jhen-Dong Lin, Yi-Te Huang, Yueh-Nan Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244120 (2025)
https://doi.org/10.1063/5.0280433
Published: June 2025
View article titled, Dissipative engineering with strong light–matter coupling for optimized photo-oxidation suppression in organic chromophores
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Journal Articles

Resonances of recurrence time of monitored quantum walks

Open Access
Ruoyu Yin, Qingyuan Wang, Sabine Tornow, Eli Barkai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244114 (2025)
https://doi.org/10.1063/5.0265944
Published: June 2025
View article titled, Resonances of recurrence time of monitored quantum walks
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Journal Articles

Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited

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Armel Jouan, Mindaugas Jonusas, Julien Vincent, Sylvie Bernhardt, Michel Tauvy, Marc Jacquart, Jan Helbing, Wutharath Chin, Claudine Crépin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234305 (2025)
https://doi.org/10.1063/5.0266728
Published: June 2025
View article titled, Vibrational dynamics of iron pentacarbonyl [Fe(CO)5] in liquid alkanes revisited
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Journal Articles

A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra

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Davide Moscato, Michele Gandolfi, Michele Ceotto
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234108 (2025)
https://doi.org/10.1063/5.0276220
Published: June 2025
View article titled, A time averaged semiclassical approach to the computation of nonadiabatic vibronic absorption spectra
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Journal Articles

Scalable quantum simulations of molecular systems via improved optimization of neural quantum states

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Guang-Ze Zhang, Jia-Cheng Huang, Lian-Wei Ye, Jun Li, Han-Shi Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224108 (2025)
https://doi.org/10.1063/5.0269200
Published: June 2025
View article titled, Scalable quantum simulations of molecular systems via improved optimization of neural quantum states
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Journal Articles

Manipulating coherent vibrational relaxation in ethylene carbonate with isotope substitution

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Luke Guerrieri, Sarah Hall, Carsten Mueller, Brad M. Luther, Amber T. Krummel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224501 (2025)
https://doi.org/10.1063/5.0263809
Published: June 2025
View article titled, Manipulating coherent vibrational relaxation in ethylene carbonate with isotope substitution
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Journal Articles

Interplay between static and dynamic disorder: Contrasting effects on dark state population inside a cavity

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Robert F. Catuto, Hsing-Ta Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204102 (2025)
https://doi.org/10.1063/5.0270892
Published: May 2025
View article titled, Interplay between static and dynamic disorder: Contrasting effects on dark state population inside a cavity
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Journal Articles

Hydrogen-bonding interaction between the T1 state of 2-nitrofluorene and alcoholic molecules: Enhancing the oxidative reactivity of the triplet state

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Yuwei Yuan, Ran Wang, Peipei Jin, Huaiyu Guan, Yong Du, Jiadan Xue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204301 (2025)
https://doi.org/10.1063/5.0266605
Published: May 2025
View article titled, Hydrogen-bonding interaction between the T1 state of 2-nitrofluorene and alcoholic molecules: Enhancing the oxidative reactivity of the triplet state
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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

Quantum electrodynamics formulation of multidimensional spectroscopy

Open Access
Frank Schlawin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174111 (2025)
https://doi.org/10.1063/5.0267953
Published: May 2025
View article titled, Quantum electrodynamics formulation of multidimensional spectroscopy
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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

Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (v = 0, j = 2) collisions

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Hanghang Chen, Xiaoxi Xu, Maodu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164306 (2025)
https://doi.org/10.1063/5.0266072
Published: April 2025
View article titled, Quantum stereodynamical control of charge transfer in low-temperature H+ + NO (v = 0, j = 2) collisions
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