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Journal Articles

Solvent dependent femtosecond E–Z photoisomerization dynamics of hemiindigo derivatives

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Yamato Higashi, Takayuki Murai, Reona Yoshida, Yu Kihara, Risa Kojima, Takahiro Teramoto, Yutaka Nagasawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024305 (2025)
https://doi.org/10.1063/5.0261560
Published: July 2025
View articletitled, Solvent dependent femtosecond E–Z photoisomerization dynamics of hemiindigo derivatives
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Journal Articles

Correlated vibration–solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy

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Zi-Fan Zhu, Yu Su, Yao Wang, Rui-Xue Xu, YiJing Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234103 (2025)
https://doi.org/10.1063/5.0268195
Published: June 2025
View articletitled, Correlated vibration–solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy
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Journal Articles

Proposal of a reaction mechanism for the thermal carbonation of ethylene oxide by CO2 in ionic liquids

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José Muñoz-Espinoza, Carlos Cárdenas, Renato Contreras
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234303 (2025)
https://doi.org/10.1063/5.0273925
Published: June 2025
View articletitled, Proposal of a reaction mechanism for the thermal carbonation of ethylene oxide by CO2 in ionic liquids
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Journal Articles

Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor

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Davide Accomasso, Dominika Makoś
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224305 (2025)
https://doi.org/10.1063/5.0269998
Published: June 2025
View articletitled, Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor
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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

Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents

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Tyler N. Haddock, Wade C. Henke, Subhajyoti Chaudhuri, Jonathan T. Yarranton, George C. Schatz, Karen L. Mulfort, Lin X. Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214305 (2025)
https://doi.org/10.1063/5.0271170
Published: June 2025
View articletitled, Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents
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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 articletitled, Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents
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Journal Articles

Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear–electronic orbital framework

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Xi Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154106 (2025)
https://doi.org/10.1063/5.0254111
Published: April 2025
View articletitled, Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear–electronic orbital framework
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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

Hydrogen-bond induced non-linear size dependence of lysozyme under the influence of aqueous glyceline

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Ivy Das Sarkar, Arnab Sil, Biswajit Guchhait, Suman Das
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114506 (2025)
https://doi.org/10.1063/5.0251283
Published: March 2025
View articletitled, Hydrogen-bond induced non-linear size dependence of lysozyme under the influence of aqueous glyceline
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Journal Articles

Protein solvation: Site-specific hydrophilicity, hydrophobicity, counter ions, and interaction entropy

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Chao Zhang, Kaifang Huang, John Z. H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114103 (2025)
https://doi.org/10.1063/5.0249685
Published: March 2025
View articletitled, Protein solvation: Site-specific hydrophilicity, hydrophobicity, counter ions, and interaction entropy
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Journal Articles

Rationalizing protein–ligand interactions via the effective fragment potential method and structural data from classical molecular dynamics

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Andres S. Urbina, Lyudmila V. Slipchenko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 045101 (2025)
https://doi.org/10.1063/5.0247878
Published: January 2025
View articletitled, Rationalizing protein–ligand interactions via the effective fragment potential method and structural data from classical molecular dynamics
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Journal Articles

Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy

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Harrison J. Esterly, Shivani T. Shivani, Kieran M. Farrell, Martin T. Zanni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214202 (2024)
https://doi.org/10.1063/5.0240793
Published: December 2024
View articletitled, Mitigation of thermal artifacts in 100 kHz ultrafast 2D IR spectroscopy
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Journal Articles

Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study

Open Access
Hiroki Uratani, Shinnosuke Horiuchi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 201101 (2024)
https://doi.org/10.1063/5.0238325
Published: November 2024
View articletitled, Encapsulation-induced hypsochromic shift of emission properties from a cationic Ir(III) complex in a hydrogen-bonded organic cage: A theoretical study
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Journal Articles

Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study

Open Access
Evangelos Drougkas, Carsten F. Frøstrup, Henrik G. Bohr, Michael Bache, Georgios M. Kontogeorgis, Xiaodong Liang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194307 (2024)
https://doi.org/10.1063/5.0226699
Published: November 2024
View articletitled, Investigation of cross-association behavior in water–ethanol solutions: A combined computational-ATR spectroscopy study
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Journal Articles

Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer

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Tatyana V. Mikhailova, Valentina A. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154303 (2024)
https://doi.org/10.1063/5.0237870
Published: October 2024
View articletitled, Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer
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Journal Articles

Kohn–Sham fragment energy decomposition analysis

Open Access
Tommaso Giovannini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104110 (2024)
https://doi.org/10.1063/5.0216596
Published: September 2024
View articletitled, Kohn–Sham fragment energy decomposition analysis
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Journal Articles

A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations

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Yanrong Jiang, Wenjin Cao, Zhubin Hu, Zhongyao Yue, Chunyuan Bai, Ruxin Li, Zhi Liu, Xue-Bin Wang, Peng Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054311 (2024)
https://doi.org/10.1063/5.0218918
Published: August 2024
View articletitled, A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations
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Journal Articles

Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction

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Kun Yuan, Qingqing Yao, Yanzhi Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034305 (2024)
https://doi.org/10.1063/5.0214995
Published: July 2024
View articletitled, Mutual synergistic regulation of chloride anion and cesium cation binding using a new designed macrocyclic multi-functional sites receptor: A case of DFT computational prediction
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Journal Articles

Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study

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Idney Brandão, Herbert C. Georg, Marcos A. Castro, Tertius L. Fonseca
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034503 (2024)
https://doi.org/10.1063/5.0215931
Published: July 2024
View articletitled, Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study
Open the PDF for Calculation of the geometry, absorption spectrum, and first hyperpolarizability of 4,5-dicyanoimidazole derivatives in solution. A multiscale ASEC–FEG study in another window