dft calculations with the perdew-burke-ernzerhof (pbe) exchange-correlation functional of generalized gradient approximation (gga) (Accelrys)
90
Structured Review
Accelrys
dft calculations with the perdew-burke-ernzerhof (pbe) exchange-correlation functional of generalized gradient approximation (gga)
Dft Calculations With The Perdew Burke Ernzerhof (Pbe) Exchange Correlation Functional Of Generalized Gradient Approximation (Gga), supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dft+calculations+with+the+gga-pbe+functional/perdew+burke+ernzerhof+exchange+correlation+functional/pm37877790__nl3c03178_si_001-33-11-25
Average 90 stars, based on 1 article reviews
Dft Calculations With The Perdew Burke Ernzerhof (Pbe) Exchange Correlation Functional Of Generalized Gradient Approximation (Gga), supplied by Accelrys, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/dft+calculations+with+the+gga-pbe+functional/perdew+burke+ernzerhof+exchange+correlation+functional/pm37877790__nl3c03178_si_001-33-11-25
Average 90 stars, based on 1 article reviews
dft calculations with the perdew-burke-ernzerhof (pbe) exchange-correlation functional of generalized gradient approximation (gga) - by Bioz Stars,
2026-09
90/100 stars
Images
Related Articles
other:Article Title: First-principles and experimental study of CF2 transformation to CF3 reaction pathways on KF(111) surface Article Snippet: The surface chemistry of :CF2 over the KF(111) surface is systematically investigated using periodic, self-consistent, density functional theory (DFT), based on experimental results and elucidated catalysis reaction pathways as a “fluorine pool” mechanism.. In agreement with experiment, with the help of density functional theory (DFT) calculations, we find that :CF2 and ..CF chemisorb on KF(111)-Kn surface is available and their C F bonds are activated by the fcc and hcp hollows.. Under the C F activation, CF3 F(111) Surface catalysis F bond activation Fluorine pool” echanism the two-step defluorination of :CF2 proceeds is easy to produce fluorine and carbon atoms adsorbed on KF(111)-Kn which results in the fluorine atoms covering the KF(111)-Kn surface (fcc or hcp hollow) in varying degrees. |