1-20 of 990
Band gap
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals

Available to Purchase
Kenshiro Matsuda, Wataru Ota, Keiko Yamaoka, Kosuke Anraku, Emiko Fujiwara, Kazuhiro Nakamura, Takuya Hosokai, Tohru Sato, Ken Albrecht
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164305 (2025)
https://doi.org/10.1063/5.0252492
Published: April 2025
View articletitled, Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals
Open the PDF for Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals in another window
Journal Articles

A graph-based statistical model for carbon nanostructures

Available to Purchase
Chang-Chun He, Shao-Gang Xu, Jiarui Zeng, Weijie Huang, Yao Yao, Yu-Jun Zhao, Hu Xu, Xiao-Bao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 154104 (2025)
https://doi.org/10.1063/5.0244219
Published: April 2025
View articletitled, A graph-based statistical model for carbon nanostructures
Open the PDF for A graph-based statistical model for carbon nanostructures in another window
Journal Articles

A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3

Available to Purchase
Daniel Gómez Bustos, Sreeprasad Sreenivasan, Balazs Pinter
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024306 (2025)
https://doi.org/10.1063/5.0239293
Published: January 2025
View articletitled, A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3
Open the PDF for A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3 in another window
Journal Articles

Endohedral vs exohedral boron in C60: Bonding nature and impact on hot-electron relaxation dynamics

Available to Purchase
Jianzhi Xu, Zhi-Xin Guo, Gao-Lei Hou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014301 (2025)
https://doi.org/10.1063/5.0246447
Published: January 2025
View articletitled, Endohedral vs exohedral boron in C60: Bonding nature and impact on hot-electron relaxation dynamics
Open the PDF for Endohedral vs exohedral boron in C60: Bonding nature and impact on hot-electron relaxation dynamics in another window
Journal Articles

The formation of exciplex and triplet–triplet transfer in organic room temperature phosphorescent guest–host materials

Available to Purchase
Zhi Zi, Zhihao Yu, Jianxin Guan, Junrong Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194702 (2024)
https://doi.org/10.1063/5.0214240
Published: November 2024
View articletitled, The formation of exciplex and triplet–triplet transfer in organic room temperature phosphorescent guest–host materials
Open the PDF for The formation of exciplex and triplet–triplet transfer in organic room temperature phosphorescent guest–host materials in another window
Journal Articles

Statistics of protein electrostatics

Available to Purchase
Taylor Colburn, Setare Mostajabi Sarhangi, Dmitry V. Matyushov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 175101 (2024)
https://doi.org/10.1063/5.0229619
Published: November 2024
View articletitled, Statistics of protein electrostatics
Open the PDF for Statistics of protein electrostatics in another window
Journal Articles

First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen

Available to Purchase
Ilya D. Fedorov, Vladimir V. Stegailov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154503 (2024)
https://doi.org/10.1063/5.0233822
Published: October 2024
View articletitled, First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen
Open the PDF for First-principles molecular dynamics of exciton-driven initial stage of plasma phase transition in warm dense molecular nitrogen in another window
Journal Articles

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

Available to Purchase
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
Open the PDF for Effect of locally excited state on fluorescence transition dipole moment in quadrupolar molecules subjected to symmetry breaking charge transfer in another window
Journal Articles

Structures and chemical bonding of B6O50/−/2−: The first boron oxide clusters with five-membered ring and their structural diversity

Available to Purchase
Wen-Juan Tian, Zi-Yan Guo, Miao Yan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084301 (2024)
https://doi.org/10.1063/5.0215182
Published: August 2024
View articletitled, Structures and chemical bonding of B6O50/−/2−: The first boron oxide clusters with five-membered ring and their structural diversity
Open the PDF for Structures and chemical bonding of B6O50/−/2−: The first boron oxide clusters with five-membered ring and their structural diversity in another window
Journal Articles

Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study

Available to Purchase
Adem Tekin, Merve Kalpar, Emine Tekin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074703 (2024)
https://doi.org/10.1063/5.0220297
Published: August 2024
View articletitled, Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study
Open the PDF for Exploring the potential of Sn–Ge based hybrid organic–inorganic perovskites: A density functional theory based computational screening study in another window
Journal Articles

Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states

Available to Purchase
Dongyu Liu, Bipeng Wang, Andrey S. Vasenko, Oleg V. Prezhdo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064104 (2024)
https://doi.org/10.1063/5.0222557
Published: August 2024
View articletitled, Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states
Open the PDF for Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states in another window
Journal Articles

Revisiting the structure of [PdAu9(PPh3)8(CN)]2+ produced by atmospheric pressure plasma irradiation of [PdAu8(PPh3)8]2+ in methanol

Available to Purchase
Takumi Imagawa, Shun Ito, Frank Hennrich, Marco Neumaier, Patrick Weis, Kiichirou Koyasu, Manfred M. Kappes, Tatsuya Tsukuda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024303 (2024)
https://doi.org/10.1063/5.0219959
Published: July 2024
View articletitled, Revisiting the structure of [PdAu9(PPh3)8(CN)]2+ produced by atmospheric pressure plasma irradiation of [PdAu8(PPh3)8]2+ in methanol
Open the PDF for Revisiting the structure of [PdAu9(PPh3)8(CN)]2+ produced by atmospheric pressure plasma irradiation of [PdAu8(PPh3)8]2+ in methanol in another window
Journal Articles

Direct biexciton generation in Si nanocrystal by a single photon

Available to Purchase
S. A. Fomichev, V. A. Burdov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234301 (2024)
https://doi.org/10.1063/5.0190531
Published: June 2024
View articletitled, Direct biexciton generation in Si nanocrystal by a single photon
Open the PDF for Direct biexciton generation in Si nanocrystal by a single photon in another window
Journal Articles

Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure

Available to Purchase
Guanghua Lau, Yi Li, Yongfan Zhang, Wei Lin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124701 (2024)
https://doi.org/10.1063/5.0200098
Published: March 2024
View articletitled, Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure
Open the PDF for Reveal long-lived hot electrons in 2D indium selenide and ferroelectric-regulated carrier dynamics of InSe/α-In2Se3/InSe heterostructure in another window
Journal Articles

Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics

Available to Purchase
Dandan Dai, Sraddha Agrawal, Oleg V. Prezhdo, Run Long
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114704 (2024)
https://doi.org/10.1063/5.0202251
Published: March 2024
View articletitled, Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics
Open the PDF for Impact of large A-site cations on electron–vibrational interactions in 2D halide perovskites: Ab initio quantum dynamics in another window
Journal Articles

Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective

Available to Purchase
Annette Mariya Tedy, Arun K. Manna
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114306 (2024)
https://doi.org/10.1063/5.0200211
Published: March 2024
View articletitled, Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective
Open the PDF for Nature and energetics of low-lying excited singlets/triplets and intersystem crossing rates in selone analogs of perylenediimide: A theoretical perspective in another window
Includes: Supplementary data
Journal Articles

Electron transfer in a crystalline cytochrome with four hemes

Available to Purchase
William W. Parson, Jingcheng Huang, Martin Kulke, Josh V. Vermaas, David M. Kramer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 065101 (2024)
https://doi.org/10.1063/5.0186958
Published: February 2024
View articletitled, Electron transfer in a crystalline cytochrome with four hemes
Open the PDF for Electron transfer in a crystalline cytochrome with four hemes in another window
Includes: Supplementary data
Journal Articles

Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study

Available to Purchase
Yijia Qiang, Kewei Sun, Elisa Palacino-González, Kaijun Shen, B. Jayachander Rao, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054107 (2024)
https://doi.org/10.1063/5.0186583
Published: February 2024
View articletitled, Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study
Open the PDF for Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study in another window
Journal Articles

Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state

Available to Purchase
Tatyana V. Mikhailova, Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 054302 (2024)
https://doi.org/10.1063/5.0193532
Published: February 2024
View articletitled, Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state
Open the PDF for Controlling the symmetry breaking charge transfer extent in excited quadrupolar molecules by tuning the locally excited state in another window
Journal Articles

Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation

Available to Purchase
Michael Wenzel, Roland Mitric
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234113 (2023)
https://doi.org/10.1063/5.0178106
Published: December 2023
View articletitled, Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation
Open the PDF for Prediction of fluorescence quantum yields using the extended thawed Gaussian approximation in another window
Includes: Supplementary data