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Journal Articles
r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 163, 034707 (2025)
Published: July 2025
Journal Articles
Surface structures of Au and Rh deposited on O-pre-adsorbed Cu(110)
Available to PurchaseYi-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)
Published: July 2025
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Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224107 (2025)
Published: June 2025
Journal Articles
Journal Articles
Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214103 (2025)
Published: June 2025
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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:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204302 (2025)
Published: May 2025
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Rate enhancing role of molybdenum chloride in molten KCl for methane activation
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204702 (2025)
Published: May 2025
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EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
Published: May 2025
Journal Articles
A new electronic transition in vanadium fluoride, VF
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144301 (2025)
Published: April 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 134705 (2025)
Published: April 2025
Journal Articles
Journal Articles
Adsorption behavior analysis of CNCl on transition metal-doped fluorinated diamanes: A first-principles study
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 124701 (2025)
Published: March 2025
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Unraveling cation–cation “attraction” in argentophilic interaction in 2,2′-bipydine coordinated silver complex
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 114307 (2025)
Published: March 2025
Journal Articles
Revisiting the manganese dimer on the base of first-principles theory
Available to PurchaseSinhué 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)
Published: March 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 104701 (2025)
Published: March 2025
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Structure and supramolecular organization of silver nitrate modified epoxy or amino terminated liquid oligoethers
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 094307 (2025)
Published: March 2025
Journal Articles
Combined molecular and spin dynamics simulation of BCC iron with vacancy defects
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 054114 (2025)
Published: February 2025
Journal Articles
Structural refinement and magnetic tuning in cobalt-substituted SrFe12O19 hexaferrite
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 054719 (2025)
Published: February 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 024306 (2025)
Published: January 2025
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Controlling crystal planes of biomass-derived carbon based Mo2C NPs and the electrochemical performance
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 014706 (2025)
Published: January 2025
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