Improved Density Functional Theory/Electrostatic Calculation of the His291 Protonation State in Cytochrome c Oxidase:  Self-Consistent Charges for Solvation Energy Calculation

2006 ◽  
Vol 110 (24) ◽  
pp. 12162-12166 ◽  
Author(s):  
D. V. Makhov ◽  
Dragan M. Popović ◽  
Alexei A. Stuchebrukhov
Keyword(s):  
Density Functional Theory ◽  
Cytochrome C ◽  
Cytochrome C Oxidase ◽  
Density Functional ◽  
Solvation Energy ◽  
Energy Calculation ◽  
Protonation State ◽  
Functional Theory ◽  
Self Consistent

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

scholarly journals Self-consistent determination of the fictitious temperature in thermally-assisted-occupation density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (80) ◽  
pp. 50496-50507 ◽  
Author(s):  
Chih-Ying Lin ◽  
Kerwin Hui ◽  
Jui-Hui Chung ◽  
Jeng-Da Chai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Functional Theory ◽  
Self Consistent

We propose a self-consistent scheme for the determination of the fictitious temperature in thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys., 2012, 136, 154104].

Ribosomal RNA–Aminoglycoside Hygromycin B Interaction Energy Calculation within a Density Functional Theory Framework

2019 ◽  
Vol 123 (30) ◽  
pp. 6421-6429 ◽  
Author(s):  
Katyanna S. Bezerra ◽  
Umberto L. Fulco ◽  
Stephany C. Esmaile ◽  
José X. Lima Neto ◽  
Leonardo D. Machado ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Interaction Energy ◽  
Ribosomal Rna ◽  
Density Functional ◽  
Energy Calculation ◽  
Hygromycin B ◽  
Functional Theory ◽  
Theory Framework
Sign in / Sign up

Export Citation Format

Share Document