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Journal Articles

A “hump” in the third-order dielectric response of a highly polar liquid: Now you see it, now you don’t

FeaturedScilight
Erik Thoms, Ranko Richert
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114501 (2025)
https://doi.org/10.1063/5.0248963
Published: March 2025
View article titled, A “hump” in the third-order dielectric response of a highly polar liquid: Now you see it, now you don’t
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Journal Articles

An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids

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 article titled, An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids
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Journal Articles

Toward an FPGA-based dedicated computer for molecular dynamics simulations

Editor’s Pick
Peter Hamm
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054108 (2025)
https://doi.org/10.1063/5.0248834
Published: February 2025
View article titled, Toward an FPGA-based dedicated computer for molecular dynamics simulations
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Journal Articles

A NiAl-layered double hydroxides memristor with artificial synapse function and its Boolean logic applications

Ruibo Ai, Wang Luo, Xiaojun Liu, Tao Zhang, Jiqun Sang, Yaolin Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044701 (2025)
https://doi.org/10.1063/5.0248908
Published: January 2025
View article titled, A NiAl-layered double hydroxides memristor with artificial synapse function and its Boolean logic applications
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Journal Articles

Anion photoelectron velocity-map imaging using a tunable laser at a 100 kHz repetition rate

Takuya Horio, Tasuku Nishizato, Yuta Suzuki, Kazuaki Matsumoto, Akira Terasaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 026101 (2025)
https://doi.org/10.1063/5.0245252
Published: January 2025
View article titled, Anion photoelectron velocity-map imaging using a tunable laser at a 100 kHz repetition rate
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Journal Articles

Electric dipole moment of excited octupolar molecules: Potential qubit implementation

Anatoly I. Ivanov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024303 (2025)
https://doi.org/10.1063/5.0243375
Published: January 2025
View article titled, Electric dipole moment of excited octupolar molecules: Potential qubit implementation
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Journal Articles

Surface structure characterization of rubrene(001) single crystal with sum frequency generation spectroscopy and reflection high-energy electron diffraction

S. A. Shah, H. Vali, Daijiro Okaue, Ken-ichi Fukui, D.-S. Yang, S. Baldelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014701 (2025)
https://doi.org/10.1063/5.0236513
Published: January 2025
View article titled, Surface structure characterization of rubrene(001) single crystal with sum frequency generation spectroscopy and reflection high-energy electron diffraction
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Journal Articles

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

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 article titled, Tunneling barriers in an extended Marcus theory of electron transfer: Incorporating effects of the bridging medium
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Journal Articles

Exploring the promoting effect of lanthanum passivation on the photovoltaic performance of CZTSSe solar cells

Yun Zhao, Fengxia Yang, Zhengjun Luo, Yongkang Wu, Xiaofei Dong, Jiangtao Chen, Xuqiang Zhang, Yan Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234201 (2024)
https://doi.org/10.1063/5.0244645
Published: December 2024
View article titled, Exploring the promoting effect of lanthanum passivation on the photovoltaic performance of CZTSSe solar cells
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Journal Articles

Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO+ systems

Souvik Mitra, Clara Zens, Stephan Kupfer, Diddo Diddens
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214106 (2024)
https://doi.org/10.1063/5.0221802
Published: December 2024
View article titled, Toward robust electronic coupling predictions in redox-active TEMPO/TEMPO<sup>+</sup> systems
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Journal Articles

High-field SABRE pulse sequence design for chemically non-equivalent spin systems

Danil A. Markelov, Vitaly P. Kozinenko, Alexey S. Kiryutin, Alexandra V. Yurkovskaya
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214203 (2024)
https://doi.org/10.1063/5.0236841
Published: December 2024
View article titled, High-field SABRE pulse sequence design for chemically non-equivalent spin systems
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Journal Articles

Dissipative split-charge formalism: Ohm’s law, Nyquist noise, and non-contact friction

Martin H. Müser
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184112 (2024)
https://doi.org/10.1063/5.0242185
Published: November 2024
View article titled, Dissipative split-charge formalism: Ohm’s law, Nyquist noise, and non-contact friction
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Includes: Supplementary data
Journal Articles

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

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 article titled, 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

Enhanced analog switching and neuromorphic performance of ZnO-based memristors with indium tin oxide electrodes for high-accuracy pattern recognition

Muhammad Ismail, Maria Rasheed, Yongjin Park, Sohyeon Lee, Chandreswar Mahata, Wonbo Shim, Sungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134702 (2024)
https://doi.org/10.1063/5.0233031
Published: October 2024
View article titled, Enhanced analog switching and neuromorphic performance of ZnO-based memristors with indium tin oxide electrodes for high-accuracy pattern recognition
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Journal Articles

Development of phase-cycling interface-specific two-dimensional electronic sum frequency generation (2D-ESFG) spectroscopy

Zhi-Chao Huang-Fu, Yuqin Qian, Tong Zhang, Jesse B. Brown, Yi Rao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114201 (2024)
https://doi.org/10.1063/5.0227560
Published: September 2024
View article titled, Development of phase-cycling interface-specific two-dimensional electronic sum frequency generation (2D-ESFG) spectroscopy
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Journal Articles

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion

Tsumugi Miyashita, Sheng He, Paulina Jaimes, Alexey L. Kaledin, Maria Fumanal, Tianquan Lian, Ming Lee Tang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094707 (2024)
https://doi.org/10.1063/5.0223478
Published: September 2024
View article titled, Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion
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Journal Articles

Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs

Dylan H. Arias, Galit Cohen, Niels H. Damrauer, Sivan Refaely-Abramson, Justin C. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 091101 (2024)
https://doi.org/10.1063/5.0222551
Published: September 2024
View article titled, Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs
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Journal Articles

Theory for proton-coupled energy transfer

Kai Cui, Sharon Hammes-Schiffer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034113 (2024)
https://doi.org/10.1063/5.0217546
Published: July 2024
View article titled, Theory for proton-coupled energy transfer
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Journal Articles

Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC

Alexandros Androutsopoulos, Demeter Tzeli, Kimberly H. Tomchak, Michael D. Morse
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234304 (2024)
https://doi.org/10.1063/5.0211422
Published: June 2024
View article titled, Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC
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Journal Articles

Bridge effect on charge transfer and energy transfer in fullerene–chromophore dyads

Yu Wang, Ke Luan, Jiahao Li, Zuochang Chen, Lin-Long Deng, Ye Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 211104 (2024)
https://doi.org/10.1063/5.0187704
Published: June 2024
View article titled, Bridge effect on charge transfer and energy transfer in fullerene–chromophore dyads
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Includes: Supplementary data