A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

2013 ◽  
Vol 9 (4) ◽  
pp. 1896-1908 ◽  
Author(s):  
Yu Liu ◽  
Shuangliang Zhao ◽  
Jianzhong Wu
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
Density Functional ◽  
Side Chains ◽  
Water Application ◽  
Functional Theory ◽  
Site Density ◽  
Amino Acid Side Chains ◽  
A Site

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

scholarly journals Erratum: Renormalized site density functional theory (2021 J. Stat. Mech. 2021 033205)

2021 ◽  
Vol 2021 (7) ◽  
pp. 079901
Author(s):  
Gennady N Chuev ◽  
Marina V Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Site Density

Computational studies on the interactions of glycine amino acid with graphene, h-BN and h-SiC monolayers

2017 ◽  
Vol 19 (3) ◽  
pp. 1896-1908 ◽  
Author(s):  
H. Tavassoli Larijani ◽  
M. Jahanshahi ◽  
M. Darvish Ganji ◽  
M. H. Kiani
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Amino Acid ◽  
Boron Nitride ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Studies ◽  
Functional Theory ◽  
Zwitterionic Form ◽  
Hexagonal Sheets

In the present work, the adsorption of glycine amino acid and its zwitterionic form onto three different hexagonal sheets, namely graphene, boron-nitride (h-BN) and silicon carbide (h-SiC), has been investigated within the framework of density functional theory (DFT) calculations.

Renormalized site density functional theory for models of ion hydration

2021 ◽  
Vol 155 (6) ◽  
pp. 064501
Author(s):  
Gennady N. Chuev ◽  
Marina V. Fedotova ◽  
Marat Valiev
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Ion Hydration ◽  
Functional Theory ◽  
Site Density

scholarly journals Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study

2016 ◽  
Vol 18 (47) ◽  
pp. 32007-32020 ◽  
Author(s):  
N. Y. Dzade ◽  
A. Roldan ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Amino Acid ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dispersion Interactions ◽  
Shape Modification ◽  
Functional Theory ◽  
Shape Modulation

The surface and shape modulation of mackinawite (FeS) nanoparticles by amino acid cysteine adsorption is investigated using a first-principles density functional theory calculations, corrected for dispersion-interactions (DFT-D2).

Study on CH4 Adsorption onto the Surfaces of Perovskite ABO3 ( A=La, Ba; B=Zr, Co, Ce) by Density Functional Theory

2011 ◽  
Vol 291-294 ◽  
pp. 1208-1211 ◽  
Author(s):  
Zi Shu Gao ◽  
Hua An ◽  
Li Lv ◽  
Li Chun Hou ◽  
Hui Han ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Energy State ◽  
Absorption Mechanism ◽  
Functional Theory ◽  
Key Factor ◽  
A Site ◽  
Perovskite Type ◽  
Structure Calculations

The adsorption of CH4onto the surfaces of perovskite-type catalysts ABO3( A=La, Ba; B=Zr, Co, Ce) was investigated by a density functional theory based on the first-principles in this paper. The absorption mechanism was derived by population and electronic states analysis on the basis of the electronic and surface structure calculations. For A=Ba and B=Zr, the frontier energy state was found to the key factor in controlling the adsorption behavior of CH4absorbed on (001) surfaces, which is mainly contributed by oxygen and B-site ions. The most favorite adsorption site for CH4was located at B-sites of perovskite catalysts ABO3, where the A-site ions adjust the charge of B-site ions and moreover affect the CH4adsorption.

The mechanism of 2,4,6-trinitrotoluene detection with amino acid-capped quantum dots: a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (60) ◽  
pp. 48406-48412 ◽  
Author(s):  
Zhaoyang Lou ◽  
Yingqi Cui ◽  
Mingli Yang ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
Quantum Dots ◽  
Amino Acid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Both a Meisenheimer complex and deprotonated TNT are formed when TNT meets amino acid-capped quantum dots.

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