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Journal Articles

Dynamics of sterically hindered F⁻ + i-C₃H₇Cl reaction: An enhancement of indirect mechanisms

Wenqing Zhen, Gang Fu, Li Yang, Hongyi Wang, Li Sheng, Jianmin Sun, Jiaxu Zhang

J. Chem. Phys. 162, 184305 (2025)

https://doi.org/10.1063/5.0258329

Published: May 2025

View articletitled, Dynamics of sterically hindered F− + i-C3H7Cl reaction: An enhancement of indirect mechanisms

Journal Articles

Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results

J. Chem. Phys. 162, 184303 (2025)

https://doi.org/10.1063/5.0266559

Published: May 2025

View articletitled, Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results

Journal Articles

Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm⁻¹

Ren-Hui Zheng, Wen-Mei Wei

J. Chem. Phys. 162, 184101 (2025)

https://doi.org/10.1063/5.0268335

Published: May 2025

View articletitled, Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm−1

Journal Articles

Elastic and exchanged atom–molecule collisions in ⁴He–⁴He–X (X = ⁴⁰K, ⁸⁵Rb, ¹³³Cs) systems at low energy

Huan Zhu, Ning-Ning Gao, Hui-Li Han

J. Chem. Phys. 162, 174301 (2025)

https://doi.org/10.1063/5.0269552

Published: May 2025

View articletitled, Elastic and exchanged atom–molecule collisions in 4He–4He–X (X = 40K, 85Rb, 133Cs) systems at low energy

Journal Articles

Coupled-trajectory surface hopping with sign consistency

Rixin Xie, Zhecun Shi, Linjun Wang

J. Chem. Phys. 162, 164103 (2025)

https://doi.org/10.1063/5.0264049

Published: April 2025

View articletitled, Coupled-trajectory surface hopping with sign consistency

Journal Articles

Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: Longitudinal to transverse phonon scattering leads to κ ∝ L^1/3 law

Alexander L. Burin

J. Chem. Phys. 162, 165102 (2025)

https://doi.org/10.1063/5.0267503

Published: April 2025

View articletitled, Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: Longitudinal to transverse phonon scattering leads to κ ∝ L1/3 law

Journal Articles

Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water

Takeshi Kai, Tomohiro Toigawa, Yusuke Matsuya, Yuho Hirata, Hidetsugu Tsuchida, Akinari Yokoya

J. Chem. Phys. 162, 154102 (2025)

https://doi.org/10.1063/5.0252783

Published: April 2025

View articletitled, Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water

Journal Articles

Quantum calculation of the quasi-equilibrium constant involved in the formation of ⁴⁹O₃

G. Guillon, P. Honvault

J. Chem. Phys. 162, 144307 (2025)

https://doi.org/10.1063/5.0252876

Published: April 2025

View articletitled, Quantum calculation of the quasi-equilibrium constant involved in the formation of 49O3

Journal Articles

Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation

Antoine Marie, Pina Romaniello, Xavier Blase, Pierre-François Loos

J. Chem. Phys. 162, 134105 (2025)

https://doi.org/10.1063/5.0250155

Published: April 2025

View articletitled, Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation

Journal Articles

Challenges in determining the thermal conductivity of core–shell nanowires by atomistic simulation

Alireza Seifi, Mahyar Ghasemi, Movaffaq Kateb, Pirooz Marashi

J. Chem. Phys. 162, 124706 (2025)

https://doi.org/10.1063/5.0246759

Published: March 2025

View articletitled, Challenges in determining the thermal conductivity of core–shell nanowires by atomistic simulation

Journal Articles

Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry

Braden M. Weight, Arkajit Mandal, Deping Hu, Pengfei Huo

J. Chem. Phys. 162, 084105 (2025)

https://doi.org/10.1063/5.0248950

Published: February 2025

View articletitled, Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry

Journal Articles

Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs

Mehrnaz Khalaji, Laurent Paccou, Yannick Guinet, Alain Hédoux

J. Chem. Phys. 162, 074501 (2025)

https://doi.org/10.1063/5.0253999

Published: February 2025

View articletitled, Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs

Journal Articles

Cold H + O₂ collisions: Impact of resonances, geometric phase, and alignment

Junyan Wang, Xixi Hu, Hua Guo, Daiqian Xie

J. Chem. Phys. 162, 074301 (2025)

https://doi.org/10.1063/5.0254985

Published: February 2025

View articletitled, Cold H + O2 collisions: Impact of resonances, geometric phase, and alignment

Journal Articles

Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions

Jelena Sjakste, Raja Sen, Nathalie Vast, Jerome Saint-Martin, Mohammad Ghanem, Philippe Dollfus, Felipe Murphy-Armando, Junichi Kanasaki

J. Chem. Phys. 162, 061002 (2025)

https://doi.org/10.1063/5.0245834

Published: February 2025

View articletitled, Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions

Journal Articles

Superoxide anion (O₂⁻) collisions with CO₂ molecules in the energy range of 50–950 eV

C. Guerra, M. Leiferman, A. I. Lozano, F. Aguilar-Galindo, S. Díaz-Tendero, J. C. Oller, P. Limão-Vieira, G. García

J. Chem. Phys. 162, 054303 (2025)

https://doi.org/10.1063/5.0242954

Published: February 2025

View articletitled, Superoxide anion (O2−) collisions with CO2 molecules in the energy range of 50–950 eV

Journal Articles

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Adam J. C. Singor, Liam H. Scarlett, Mark C. Zammit, Igor Bray, Dmitry V. Fursa

J. Chem. Phys. 161, 244304 (2024)

https://doi.org/10.1063/5.0235703

Published: December 2024

View articletitled, Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

Journal Articles

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Zhiyu Liu, Iskander G. Batyrev, Edward F. C. Byrd, Peter W. Chung

J. Chem. Phys. 161, 224703 (2024)

https://doi.org/10.1063/5.0239140

Published: December 2024

View articletitled, A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Journal Articles

Two-dimensional optical binding based on graphene surface plasmon excitation

H. Ferrari, M. Cuevas

J. Chem. Phys. 161, 214101 (2024)

https://doi.org/10.1063/5.0231722

Published: December 2024

View articletitled, Two-dimensional optical binding based on graphene surface plasmon excitation

Journal Articles

The role of conduction band electrons in promoting O₂ adsorption to silicon interfaces

Marshall T. McNally, Agustin A. Pineda, Robert A. Walker

J. Chem. Phys. 161, 194706 (2024)

https://doi.org/10.1063/5.0237026

Published: November 2024

View articletitled, The role of conduction band electrons in promoting O2 adsorption to silicon interfaces

Journal Articles

Exploration of contact angle hysteresis mechanisms: From microscopic to macroscopic

Hongmin Zhang, Haodong Zhang, Fei Wang, Britta Nestler

J. Chem. Phys. 161, 194705 (2024)

https://doi.org/10.1063/5.0232287

Published: November 2024

View articletitled, Exploration of contact angle hysteresis mechanisms: From microscopic to macroscopic

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Dynamics of sterically hindered F⁻ + i-C₃H₇Cl reaction: An enhancement of indirect mechanisms

Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results

Theoretical investigation of vibrational energy transfer of water at the gas/liquid interface around 3400 cm⁻¹

Elastic and exchanged atom–molecule collisions in ⁴He–⁴He–X (X = ⁴⁰K, ⁸⁵Rb, ¹³³Cs) systems at low energy

Coupled-trajectory surface hopping with sign consistency

Super diffusive length dependent thermal conductivity in one-dimensional materials with structural defects: Longitudinal to transverse phonon scattering leads to κ ∝ L^1/3 law

Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water

Quantum calculation of the quasi-equilibrium constant involved in the formation of ⁴⁹O₃

Anomalous propagators and the particle–particle channel: Bethe–Salpeter equation

Challenges in determining the thermal conductivity of core–shell nanowires by atomistic simulation

Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry

Low-frequency Raman signatures of transient polyamorphic situation in linezolid: A competition between conformational polymorphs

Cold H + O₂ collisions: Impact of resonances, geometric phase, and alignment

Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions

Superoxide anion (O₂⁻) collisions with CO₂ molecules in the energy range of 50–950 eV

Rovibrationally resolved Rayleigh and Raman scattering cross sections for molecular hydrogen

A nonequilibrium kinetic model of high-resolution vibrational energy transfer in RDX from selective IR excitation

Two-dimensional optical binding based on graphene surface plasmon excitation

The role of conduction band electrons in promoting O₂ adsorption to silicon interfaces

Exploration of contact angle hysteresis mechanisms: From microscopic to macroscopic

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