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Journal Articles

r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry

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Brian Donovan, Alan West, Alexander Urban
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 034707 (2025)
https://doi.org/10.1063/5.0265659
Published: July 2025
View article titled, r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry
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Journal Articles

Surface structures of Au and Rh deposited on O-pre-adsorbed Cu(110)

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Yi-Lin Li, Tzu-Yu Liu, Guan-Chen Liu, Yu-Yao Hsia, Yu-Ling Lai, Hung-Wei Shiu, Yao-Jane Hsu, Jeng-Han Wang, Meng-Fan Luo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024705 (2025)
https://doi.org/10.1063/5.0280193
Published: July 2025
View article titled, Surface structures of Au and Rh deposited on O-pre-adsorbed Cu(110)
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Journal Articles

Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding

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Ville Korpelin, Janne Nevalaita, Marko M. Melander, Karoliina Honkala, Pekka Koskinen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224107 (2025)
https://doi.org/10.1063/5.0268814
Published: June 2025
View article titled, Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding
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Journal Articles

Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects

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Xin Wei, Gao-Yi Li, Si-Yu Xiong, Yan Zheng, Laicai Li, Ganglong Cui, Xiang-Yang Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224702 (2025)
https://doi.org/10.1063/5.0272410
Published: June 2025
View article titled, Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects
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Journal Articles

Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV

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A. S. Fedorov, A. S. Teplinskaia
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214103 (2025)
https://doi.org/10.1063/5.0257482
Published: June 2025
View article titled, Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV
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Journal Articles

Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights

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Sheng-Jie Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204302 (2025)
https://doi.org/10.1063/5.0271221
Published: May 2025
View article titled, Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights
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Journal Articles

Rate enhancing role of molybdenum chloride in molten KCl for methane activation

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Aditya Goyal, Baljit Singh, Horia Metiu, Vishal Agarwal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204702 (2025)
https://doi.org/10.1063/5.0268161
Published: May 2025
View article titled, Rate enhancing role of molybdenum chloride in molten KCl for methane activation
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Journal Articles

EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides

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Young Choon Park, Ajith Perera, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
https://doi.org/10.1063/5.0274777
Published: May 2025
View article titled, EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal Articles

A new electronic transition in vanadium fluoride, VF

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Grant A. Luce, James Bradley, Thomas D. Varberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144301 (2025)
https://doi.org/10.1063/5.0262155
Published: April 2025
View article titled, A new electronic transition in vanadium fluoride, VF
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Journal Articles

Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods

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Hong Zhu, Hui Guo, Zhi-Hui Liu, Zhao-Xu Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134705 (2025)
https://doi.org/10.1063/5.0256411
Published: April 2025
View article titled, Prediction of adsorption energies of CmHnOp (m ≤ 2, n ≤ 6, p ≤ 2) on transition metals and alloys with machine learning methods
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Journal Articles

High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study

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X. Gong, A. Dal Corso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124709 (2025)
https://doi.org/10.1063/5.0258989
Published: March 2025
View article titled, High-pressure and high-temperature thermoelasticity of tantalum: An ab initio study
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Journal Articles

Adsorption behavior analysis of CNCl on transition metal-doped fluorinated diamanes: A first-principles study

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Weiyao Yu, Ruixiong Li, Sunan Tian, Jiaming Zhao, Yongliang Zhu, Pengcheng Zhu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124701 (2025)
https://doi.org/10.1063/5.0258252
Published: March 2025
View article titled, Adsorption behavior analysis of CNCl on transition metal-doped fluorinated diamanes: A first-principles study
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Journal Articles

Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex

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Yuan Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114307 (2025)
https://doi.org/10.1063/5.0258704
Published: March 2025
View article titled, Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex
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Journal Articles

Revisiting the manganese dimer on the base of first-principles theory

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Sinhué López-Moreno, Esther Elena Hernández-Vázquez, Ana Paulina Ponce-Tadeo, José Luis Ricardo-Chávez, José Luis Morán-López
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104304 (2025)
https://doi.org/10.1063/5.0234648
Published: March 2025
View article titled, Revisiting the manganese dimer on the base of first-principles theory
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Journal Articles

Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials

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Salomé Trillot, Nathalie Tarrat, Nicolas Combe, Patrizio Benzo, Caroline Bonafos, Magali Benoit
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104701 (2025)
https://doi.org/10.1063/5.0251120
Published: March 2025
View article titled, Evidence and origin of anomalous diffusion of Ag+ ion in amorphous silica: A molecular dynamics study with neural network interatomic potentials
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Journal Articles

Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers

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I. N. Senchikhin, P. V. Konarev, V. V. Volkov, A. L. Trigub, E. S. Zhavoronok
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094307 (2025)
https://doi.org/10.1063/5.0253409
Published: March 2025
View article titled, Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers
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Journal Articles

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

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Mark Mudrick, Markus Eisenbach, Dilina Perera, David P. Landau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054114 (2025)
https://doi.org/10.1063/5.0241544
Published: February 2025
View article titled, Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
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Journal Articles

Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite

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Moatoshi, C. Borgohain, S. D. Kaushik, J. P. Borah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054719 (2025)
https://doi.org/10.1063/5.0244691
Published: February 2025
View article titled, Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite
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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

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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 article titled, 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
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Journal Articles

Controlling crystal planes of biomass-derived carbon based Mo2C NPs and the electrochemical performance

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Yuxuan Du, Md. Maruf Ahmed, Tian Xing, Shuwei Chen, Jianping Du
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014706 (2025)
https://doi.org/10.1063/5.0247292
Published: January 2025
View article titled, Controlling crystal planes of biomass-derived carbon based Mo2C NPs and the electrochemical performance
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