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Journal Articles

Repeated interaction scheme for the quantum simulation of non-Markovian electron transfer dynamics

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Lea K. Northcote, Matthew S. Teynor, Gemma C. Solomon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224112 (2025)
https://doi.org/10.1063/5.0268071
Published: June 2025
View articletitled, Repeated interaction scheme for the quantum simulation of non-Markovian electron transfer dynamics
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Journal Articles

Excited-state decay dynamics of endohedral metal–metal-bonding fullerenes

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Chenkai Zhang, Dong Liu, Tao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224304 (2025)
https://doi.org/10.1063/5.0270342
Published: June 2025
View articletitled, Excited-state decay dynamics of endohedral metal–metal-bonding fullerenes
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Journal Articles

Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects

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Xin Wei, Gao-Yi Li, Si-Yu Xiong, Yan Zheng, Laicai Li, Ganglong Cui, Xiang-Yang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224702 (2025)
https://doi.org/10.1063/5.0272410
Published: June 2025
View articletitled, Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects
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Journal Articles

Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra

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Juanjuan Zhang, Deping Hu, Jiawei Peng, Maxim F. Gelin, Zhenggang Lan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224302 (2025)
https://doi.org/10.1063/5.0256037
Published: June 2025
View articletitled, Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra
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Journal Articles

Exact first-passage time distributions from time-dependent solutions of the chemical master equation. II. Nonlinear networks with bimolecular reactions and arbitrary initial conditions

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Changqian Rao, David Waxman, Wei Lin, Zhuoyi Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224105 (2025)
https://doi.org/10.1063/5.0253024
Published: June 2025
View articletitled, Exact first-passage time distributions from time-dependent solutions of the chemical master equation. II. Nonlinear networks with bimolecular reactions and arbitrary initial conditions
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Journal Articles

Exact first-passage time distributions from time-dependent solutions of the chemical master equation. I. Nonlinear networks with bimolecular reactions and Poisson-product initial conditions

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Changqian Rao, David Waxman, Wei Lin, Zhuoyi Song
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224104 (2025)
https://doi.org/10.1063/5.0253020
Published: June 2025
View articletitled, Exact first-passage time distributions from time-dependent solutions of the chemical master equation. I. Nonlinear networks with bimolecular reactions and Poisson-product initial conditions
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Journal Articles

Energy dissipation in ensembles of catalytic Janus particles

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A. Arango-Restrepo, J. D. Torrenegra-Rico, J. M. Rubi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214905 (2025)
https://doi.org/10.1063/5.0265413
Published: June 2025
View articletitled, Energy dissipation in ensembles of catalytic Janus particles
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Journal Articles

On-the-fly simulations of transient absorption pump–probe spectra: Combining mapping dynamics with doorway-window protocol

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Zhaofa Li, Jiawei Peng, Yifei Zhu, Chao Xu, Liang Peng, Maxim F. Gelin, Feng Long Gu, Zhenggang Lan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204107 (2025)
https://doi.org/10.1063/5.0252891
Published: May 2025
View articletitled, On-the-fly simulations of transient absorption pump–probe spectra: Combining mapping dynamics with doorway-window protocol
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Journal Articles

The time-resolved photoelectron spectrum of trans-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals

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Davide Macis, Giovanni Granucci, Maurizio Persico
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204101 (2025)
https://doi.org/10.1063/5.0266162
Published: May 2025
View articletitled, The time-resolved photoelectron spectrum of trans-azobenzene and its relationship with the photoisomerization mechanism: A surface hopping simulation with determination of Dyson orbitals
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Journal Articles

Landau–Zener transitions with spin flipping in chiral structures

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Bo-Chen Zhou, Ran-Bo Yang, Chun-Yu Cai, Yue-Wen Wang, Zhi-Qing Li, Zi-Wu Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204303 (2025)
https://doi.org/10.1063/5.0262656
Published: May 2025
View articletitled, Landau–Zener transitions with spin flipping in chiral structures
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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 articletitled, Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds
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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

Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics

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Ziying Cao, Joshua S. Kretchmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174104 (2025)
https://doi.org/10.1063/5.0255457
Published: May 2025
View articletitled, Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics
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Journal Articles

A simulation-based comparative study on the reaction-controlled terminal relaxation of associative and dissociative CANs using a mesoscopic coarse-grained single-chain model

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Tongfei Wu, Anning Cen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174904 (2025)
https://doi.org/10.1063/5.0256934
Published: May 2025
View articletitled, A simulation-based comparative study on the reaction-controlled terminal relaxation of associative and dissociative CANs using a mesoscopic coarse-grained single-chain model
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Journal Articles

Ultrafast vibrational spectroscopic analysis of the ubiquitous precatalyst [Mn2(CO)10] in different solvents

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Amy L. Farmer, Barbara Procacci, Daniel J. Shaw, Sabina Gurung, Ian J. S. Fairlamb, Jason M. Lynam, Neil T. Hunt
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174302 (2025)
https://doi.org/10.1063/5.0254482
Published: May 2025
View articletitled, Ultrafast vibrational spectroscopic analysis of the ubiquitous precatalyst [Mn2(CO)10] in different solvents
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Journal Articles

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

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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

Complete exciton Hamiltonian for photosynthetic pigment–protein complexes

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Austėja Mikalčiūtė, Darius Abramavičius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164109 (2025)
https://doi.org/10.1063/5.0258368
Published: April 2025
View articletitled, Complete exciton Hamiltonian for photosynthetic pigment–protein complexes
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Journal Articles

Cold collisions of highly vibrationally excited and aligned D2 with Ne

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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

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

Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle

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Xinyu Zhang, Haiyang Jia, Wuyue Yang, Liangrong Peng, Liu Hong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164901 (2025)
https://doi.org/10.1063/5.0252088
Published: April 2025
View articletitled, Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle
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