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Journal Articles

On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study

Editor’s PickOpen Access
J. Teuffel, G. Mukherjee, S. B. Han, M. Elstner, R. C. Wade
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 195101 (2025)
https://doi.org/10.1063/5.0248701
Published: May 2025
View articletitled, On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study
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Journal Articles

Two-dimensional electronic spectroscopy of Betaine-30

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Stephen R. Meech, James N. Bull, Giovanni Bressan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184302 (2025)
https://doi.org/10.1063/5.0268084
Published: May 2025
View articletitled, Two-dimensional electronic spectroscopy of Betaine-30
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Journal Articles

Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility

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Sanyam, Anirban Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184702 (2025)
https://doi.org/10.1063/5.0265890
Published: May 2025
View articletitled, Multiscale modeling of charge transfer in hole-transporting materials: Linking molecular morphology to charge mobility
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Journal Articles

Excited triplet state zero-field splitting in a ligand-to-ligand charge transfer complex

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Joshua Mengell, Shiyue Gao, Caroline Mangione, Mundendra Yadav, Dominic Kersi, Jing Yang, Stephen McGill, David A. Shultz, Martin L. Kirk
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164312 (2025)
https://doi.org/10.1063/5.0270046
Published: April 2025
View articletitled, Excited triplet state zero-field splitting in a ligand-to-ligand charge transfer complex
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Includes: Supplementary data
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

Photophysics of meta- and para-nitrophenolate. I. The role of configuration, microsolvation, and solvation on the charge transfer transition

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Tanmoy Mondal, Arun Kumar Kanakati, S. Mahapatra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144314 (2025)
https://doi.org/10.1063/5.0249627
Published: April 2025
View articletitled, Photophysics of meta- and para-nitrophenolate. I. The role of configuration, microsolvation, and solvation on the charge transfer transition
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Journal Articles

Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexes

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Eduardo Zúñiga-Rivera, Javier Carmona-Espíndola, José L. Gázquez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124104 (2025)
https://doi.org/10.1063/5.0251768
Published: March 2025
View articletitled, Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexes
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Journal Articles

Determination of the intervalence charge-transfer rate in mixed-valence arylamino-fluorene derivatives using EPR spectroscopy

Open Access
Alessandro Agostini, Mirco Zerbetto, Davide Sartori, Samuel Zatta, Antonino Polimeno, Agostina Lina Capodilupo, Lorenzo Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114303 (2025)
https://doi.org/10.1063/5.0249934
Published: March 2025
View articletitled, Determination of the intervalence charge-transfer rate in mixed-valence arylamino-fluorene derivatives using EPR spectroscopy
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Journal Articles

Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency

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Nhan Tri Tran, Lan Nguyen Tran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104109 (2025)
https://doi.org/10.1063/5.0246440
Published: March 2025
View articletitled, Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency
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Journal Articles

Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons

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Harunobu Mitsunuma, Ryosuke Matsubara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 100902 (2025)
https://doi.org/10.1063/5.0240938
Published: March 2025
View articletitled, Enhancing reaction efficiency in photochemical organic synthesis by controlling the dynamic effects of excitons
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Journal Articles

Charge photogeneration dynamics in random terpolymer donor-based non-fullerene polymer solar cells

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Jianbin Zhong, Rong Hu, Zheng Zou, Xiaojun Su, Xianshao Zou, Wei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094705 (2025)
https://doi.org/10.1063/5.0249213
Published: March 2025
View articletitled, Charge photogeneration dynamics in random terpolymer donor-based non-fullerene polymer solar cells
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Journal Articles

Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation

Editor’s PickFree
Srijan Bhattacharyya, Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 091102 (2025)
https://doi.org/10.1063/5.0249145
Published: March 2025
View articletitled, Space-local memory in generalized master equations: Reaching the thermodynamic limit for the cost of a small lattice simulation
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Journal Articles

Highly stable inverted perovskite solar cells with all-inorganic selective contact using iron-doped zinc oxide

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Long Wang, Yufang Li, Honglie Shen, Lei Wang, Qichen Zhao, Jinjie Zheng, Hechao Li, Zhihong Xie, Andi Chen, Sijia Miao, Haibin Huang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094703 (2025)
https://doi.org/10.1063/5.0246664
Published: March 2025
View articletitled, Highly stable inverted perovskite solar cells with all-inorganic selective contact using iron-doped zinc oxide
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Journal Articles

Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings

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Zijian Gan, Saba Mahmoodpour, Camryn J. Gloor, Shuyue Feng, Liang Yan, Wei You, Andrew M. Moran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074201 (2025)
https://doi.org/10.1063/5.0250874
Published: February 2025
View articletitled, Resolving dispersive diffusion in layered perovskites with photocurrent-detected transient gratings
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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

Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells

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Junyi Feng, Guanzhao Wen, Rong Hu, Wenping Yin, Xianshao Zou, Xiaojun Su, Jianbin Zhong, Geng Dong, Wei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054710 (2025)
https://doi.org/10.1063/5.0242576
Published: February 2025
View articletitled, Comparative study on charge photogeneration dynamics of Y small molecule and polymerized Y small molecule based polymer solar cells
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Journal Articles

Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals

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Malik L. Williams, Jonathan R. Palmer, Samuel B. Tyndall, Yizhe Chen, Ryan M. Young, Antonio J. Garzon-Ramirez, Roel Tempelaar, Michael R. Wasielewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024505 (2025)
https://doi.org/10.1063/5.0243900
Published: January 2025
View articletitled, Molecular engineering charge transfer and triplet exciton formation in donor–acceptor cocrystals
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Journal Articles

Influence of nonequilibrium vibrational dynamics on spin selectivity in chiral molecular junctions

Open Access
R. Smorka, S. L. Rudge, M. Thoss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014304 (2025)
https://doi.org/10.1063/5.0235411
Published: January 2025
View articletitled, Influence of nonequilibrium vibrational dynamics on spin selectivity in chiral molecular junctions
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Journal Articles

Molecular orientation of dielectric layers at indigo/dielectric interfaces impacts the ordering of indigo films in organic field-effect transistors

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Koki Tanoue, Hisao Ishii, Celena L. Marsters, Sean T. Roberts, Takayuki Miyamae
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014704 (2025)
https://doi.org/10.1063/5.0242748
Published: January 2025
View articletitled, Molecular orientation of dielectric layers at indigo/dielectric interfaces impacts the ordering of indigo films in organic field-effect transistors
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Journal Articles

Tunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium

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Ravinder Kumar, Ravindra Venkatramani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 244109 (2024)
https://doi.org/10.1063/5.0235076
Published: December 2024
View articletitled, Tunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium
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