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Journal Articles
Journal Articles
Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224107 (2025)
Published: June 2025
Journal Articles
Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224110 (2025)
Published: June 2025
Journal Articles
Journal Articles
Efficient computation of the long-range exact exchange using an extended screening function
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 224103 (2025)
Published: June 2025
Journal Articles
Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects
Available to Purchase
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214114 (2025)
Published: June 2025
Journal Articles
Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214505 (2025)
Published: June 2025
Journal Articles
Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents
Available to PurchaseTyler N. Haddock, Wade C. Henke, Subhajyoti Chaudhuri, Jonathan T. Yarranton, George C. Schatz, Karen L. Mulfort, Lin X. Chen
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214305 (2025)
Published: June 2025
Journal Articles
Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214303 (2025)
Published: June 2025
Journal Articles
Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214304 (2025)
Published: June 2025
Journal Articles
Higher order relationships in the canonical ensemble for local reactivity indices
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214102 (2025)
Published: June 2025
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
Journal Articles
Noncollinear generalization of nonlocal pure exchange–correlation functionals
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
Published: June 2025
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Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB)
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214106 (2025)
Published: June 2025
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Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204705 (2025)
Published: May 2025
Journal Articles
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
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204302 (2025)
Published: May 2025
Journal Articles
Excited states of the uniform electron gas
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204105 (2025)
Published: May 2025
Journal Articles
Heterostructure engineering for wurtzite LaN
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 194713 (2025)
Published: May 2025
Journal Articles
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
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