1-20 of 13069
Density functional theory
Close
Save search
Follow your search
Access your saved searches in your account
Close Modal
Sort by
Journal Articles

Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer

Open Access
Nils Bruch, Tobias Binninger, Jun Huang, Michael Eikerling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224703 (2025)
https://doi.org/10.1063/5.0250135
Published: June 2025
View articletitled, Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer
Open the PDF for Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer in another window
Journal Articles

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

Available to Purchase
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 articletitled, Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding
Open the PDF for Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding in another window
Journal Articles

Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level

Available to Purchase
Bohan Yan, Yong Zhang, Yang Guo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224110 (2025)
https://doi.org/10.1063/5.0265840
Published: June 2025
View articletitled, Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level
Open the PDF for Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level in another window
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

Available to Purchase
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 articletitled, Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects
Open the PDF for Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects in another window
Journal Articles

Efficient computation of the long-range exact exchange using an extended screening function

Editor’s PickOpen Access
Sebastian Kokott, Volker Blum, Matthias Scheffler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224103 (2025)
https://doi.org/10.1063/5.0262451
Published: June 2025
View articletitled, Efficient computation of the long-range exact exchange using an extended screening function
Open the PDF for Efficient computation of the long-range exact exchange using an extended screening function in another window
Journal Articles

Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects

Available to Purchase
J. Steffen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214114 (2025)
https://doi.org/10.1063/5.0268691
Published: June 2025
View articletitled, Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects
Open the PDF for Hydrogen diffusion in the confinement between graphene and Ni(111): Full-dimensional simulation of nuclear quantum effects in another window
Journal Articles

Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations

Available to Purchase
Tristan R. Heck, Junkun Pan, Michael D. Fayer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214505 (2025)
https://doi.org/10.1063/5.0268324
Published: June 2025
View articletitled, Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations
Open the PDF for Concentrated aqueous lithium chloride solution dynamics: The role of chemical exchange on anisotropy and vibrational population relaxations in another window
Journal Articles

Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents

Available to Purchase
Tyler 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)
https://doi.org/10.1063/5.0271170
Published: June 2025
View articletitled, Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents
Open the PDF for Ultrafast hydrogen-bonding interactions between a photoexcited Cu–anthraquinone donor–acceptor dyad and protic solvents in another window
Journal Articles

Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene

Available to Purchase
Kiran Kumar Gorai, Asim Kumar Das, Mohammad Jane Alam, Aparna Shastri
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214303 (2025)
https://doi.org/10.1063/5.0268608
Published: June 2025
View articletitled, Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene
Open the PDF for Experimental and theoretical investigations on the vibrational and electronic spectra of 1,3-dibromobenzene in another window
Journal Articles

Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction

Available to Purchase
Ning Cao, Shenglun Xiong, Juejun Wang, Mingbin Gao, Wenjing Hong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214304 (2025)
https://doi.org/10.1063/5.0268293
Published: June 2025
View articletitled, Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction
Open the PDF for Pure spin current modulation via Fano resonance in a copper-coordinated single-molecule junction in another window
Journal Articles

Higher order relationships in the canonical ensemble for local reactivity indices

Available to Purchase
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
Open the PDF for Higher order relationships in the canonical ensemble for local reactivity indices in another window
Journal Articles

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

Available to Purchase
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 articletitled, Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV
Open the PDF for Fast calculation of the permittivities of gold thin films in the frequency range of 0–6 eV in another window
Journal Articles

Noncollinear generalization of nonlocal pure exchange–correlation functionals

Available to Purchase
Tai Wang, Hao Li, Zhichen Pu, Yi Qin Gao, Yunlong Xiao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
https://doi.org/10.1063/5.0260762
Published: June 2025
View articletitled, Noncollinear generalization of nonlocal pure exchange–correlation functionals
Open the PDF for Noncollinear generalization of nonlocal pure exchange–correlation functionals in another window
Journal Articles

Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB)

Available to Purchase
Lin Wen, Meiduo Wu, Yuqing Li, Peng Li, Jie Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214106 (2025)
https://doi.org/10.1063/5.0268951
Published: June 2025
View articletitled, Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB)
Open the PDF for Theoretical investigation into the interaction mechanism of hexavalent americium with covalent organic framework (PyN-DAB) in another window
Journal Articles

Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies

Open Access
Christoph Wachter, Anna Werkovits, Oliver T. Hofmann
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204705 (2025)
https://doi.org/10.1063/5.0252855
Published: May 2025
View articletitled, Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies
Open the PDF for Phase diagrams for organic/metal interfaces: Significance of configurational and vibrational energies in another window
Journal Articles

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

Available to Purchase
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 articletitled, Rate enhancing role of molybdenum chloride in molten KCl for methane activation
Open the PDF for Rate enhancing role of molybdenum chloride in molten KCl for methane activation in another window
Journal Articles

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

Available to Purchase
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 articletitled, Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights
Open the PDF for Deciphering σ-aromaticity and transition-metal-directed structural evolution in RuSi12−/RuSi12 clusters: Synergistic photoelectron spectroscopy and ab initio insights in another window
Journal Articles

Excited states of the uniform electron gas

Available to Purchase
Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204105 (2025)
https://doi.org/10.1063/5.0263799
Published: May 2025
View articletitled, Excited states of the uniform electron gas
Open the PDF for Excited states of the uniform electron gas in another window
Journal Articles

Heterostructure engineering for wurtzite LaN

Available to Purchase
A. J. E. Rowberg, S. Mu, C. G. Van de Walle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194713 (2025)
https://doi.org/10.1063/5.0255815
Published: May 2025
View articletitled, Heterostructure engineering for wurtzite LaN
Open the PDF for Heterostructure engineering for wurtzite LaN in another window
Journal Articles

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

Available to Purchase
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 articletitled, EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
Open the PDF for EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides in another window