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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

Higher order relationships in the canonical ensemble for local reactivity indices

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José Muñoz-Espinoza
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214102 (2025)
https://doi.org/10.1063/5.0266384
Published: June 2025
View articletitled, Higher order relationships in the canonical ensemble for local reactivity indices
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Journal Articles

Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study

Open Access
Milan Říha, Markéta Munzarová, Jaroslav V. Burda
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214301 (2025)
https://doi.org/10.1063/5.0268731
Published: June 2025
View articletitled, Gold(I)–N–heterocyclic carbene hydration process; ab initio, DFT, and QM/MM molecular dynamics study
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Journal Articles

Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere

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Hiroto Tachikawa
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194307 (2025)
https://doi.org/10.1063/5.0271255
Published: May 2025
View articletitled, Mechanism of nitrous oxide (HONO) formation in D-layer of ionosphere
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Journal Articles

ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure

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Yuwei Zhang, Yun Kyung Shin, Adri C. T. van Duin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194708 (2025)
https://doi.org/10.1063/5.0260909
Published: May 2025
View articletitled, ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure
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Journal Articles

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

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Wenqing Zhen, Gang Fu, Li Yang, Hongyi Wang, Li Sheng, Jianmin Sun, Jiaxu Zhang
Journal: The Journal of Chemical Physics
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
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Journal Articles

Precision, intelligence, and a new paradigm for chemical research

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Shuo Feng, Jun Jiang, Zhenyu Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 170901 (2025)
https://doi.org/10.1063/5.0262187
Published: May 2025
View articletitled, Precision, intelligence, and a new paradigm for chemical research
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Journal Articles

Hydrogen-atom-assisted thione–thiol tautomerization of thiourea derivatives in para-H2 matrix

Open Access
Sándor Góbi, Barbara Keresztes, Anita Schneiker, György Tarczay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174306 (2025)
https://doi.org/10.1063/5.0265542
Published: May 2025
View articletitled, Hydrogen-atom-assisted thione–thiol tautomerization of thiourea derivatives in para-H2 matrix
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Journal Articles

An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition

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Yunsong Fu, Ye Mei, Chungen Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174101 (2025)
https://doi.org/10.1063/5.0259470
Published: May 2025
View articletitled, An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition
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Journal Articles

Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity

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Rafael García-Meseguer, Elise Duboué-Dijon, Sergio Martí, J. Javier Ruiz-Pernía, Damien Laage, Iñaki Tuñón, James T. Hynes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124118 (2025)
https://doi.org/10.1063/5.0254255
Published: March 2025
View articletitled, Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
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Journal Articles

Memory, hysteresis, and kinetic cooperativity in stochastic mnemonic networks

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Subham Pal, Manmath Panigrahy, R. Adhikari, Arti Dua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 125102 (2025)
https://doi.org/10.1063/5.0252386
Published: March 2025
View articletitled, Memory, hysteresis, and kinetic cooperativity in stochastic mnemonic networks
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Journal Articles

Efficient exploration of reaction pathways using reaction databases and active learning

Open Access
Domantas Kuryla, Gábor Csányi, Adri C. T. van Duin, Angelos Michaelides
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114122 (2025)
https://doi.org/10.1063/5.0235715
Published: March 2025
View articletitled, Efficient exploration of reaction pathways using reaction databases and active learning
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Journal Articles

An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7

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Yinhua Ma, Nan Wang, Zhiyang Chen, Li Zhao, Runze Liu, Danna Song, Huaxin Liu, Jianyong Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114705 (2025)
https://doi.org/10.1063/5.0256140
Published: March 2025
View articletitled, An ab initio deep neural network potential to study the effect of density on the thermal decomposition mechanism of FOX-7
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Journal Articles

Electrostatic interactions in nucleosome and higher-order structures are regulated by protonation state of histone ionizable residue

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Houfang Zhang, Wenhan Guo, Wang Xu, Anbang Li, Lijun Jiang, Lin Li, Yunhui Peng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 105101 (2025)
https://doi.org/10.1063/5.0252788
Published: March 2025
View articletitled, Electrostatic interactions in nucleosome and higher-order structures are regulated by protonation state of histone ionizable residue
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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

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

Photoexcited dynamics of the valence states of norbornadiene

Open Access
J. C. Cooper, C. Y. Z. Brown, J. Kára, A. Kirrander
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094102 (2025)
https://doi.org/10.1063/5.0246270
Published: March 2025
View articletitled, Photoexcited dynamics of the valence states of norbornadiene
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Journal Articles

Characterizing the photodissociation dynamics of HPCO in the S1 band

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Jiayuan Li, Siting Hou, Changjian Xie
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074308 (2025)
https://doi.org/10.1063/5.0253457
Published: February 2025
View articletitled, Characterizing the photodissociation dynamics of HPCO in the S1 band
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Journal Articles

Transient Raman observation and bond properties of a mixed dihalide radical anion in water

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Ireneusz Janik, Susmita Bhattacharya, G. N. R. Tripathi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074303 (2025)
https://doi.org/10.1063/5.0245884
Published: February 2025
View articletitled, Transient Raman observation and bond properties of a mixed dihalide radical anion in water
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Journal Articles

Adsorption of methanol on cationic cobalt clusters in the gas phase

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Sijie Yang, Ya-Ke Li, Chenchen Ji, Piero Ferrari, Shengchun Yang, Ewald Janssens, Gao-Lei Hou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074305 (2025)
https://doi.org/10.1063/5.0247536
Published: February 2025
View articletitled, Adsorption of methanol on cationic cobalt clusters in the gas phase
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