Critical Role of Anisotropy for the Dimerization Energies of Two Protein−Protein Recognition Motifs:cis-N-Methylacetamide versus a β-Sheet Conformer of Alanine Dipeptide. A Joint ab Initio, Density Functional Theory, and Molecular Mechanics Investigation

1999 ◽  
Vol 121 (34) ◽  
pp. 7885-7894 ◽  
Author(s):  
Nohad Gresh ◽  
Hong Guo ◽  
Dennis R. Salahub ◽  
Bernard P. Roques ◽  
Sherif A. Kafafi
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Density Functional ◽  
Critical Role ◽  
Protein Recognition ◽  
Functional Theory ◽  
Alanine Dipeptide ◽  
Β Sheet

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽  
2016 ◽  
Vol 6 (103) ◽  
pp. 101216-101225 ◽  
Author(s):  
Renan Augusto Pontes Ribeiro ◽  
Sergio Ricardo de Lazaro ◽  
Carlo Gatti
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Multiferroic Properties ◽  
Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Role of Augmented Basis Sets and Quest for ab Initio Performance/Cost Alternative to Kohn–Sham Density Functional Theory

2019 ◽  
Vol 124 (1) ◽  
pp. 126-134 ◽  
Author(s):  
Marco Martínez González ◽  
F. George D. Xavier ◽  
Jing Li ◽  
Luis A. Montero-Cabrera ◽  
Jose M. Garcia de la Vega ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory
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