Theoretical assessments on the interaction between amino acids and g‒Mg3N2 monolayer: dispersion corrected DFT and DFT-MD simulations

2021 ◽  
Author(s):  
Mahyar Rezvani ◽  
Mohammad Astaraki ◽  
Atyeh Rahmanzadeh ◽  
Masoud Darvish Ganji
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Md Simulations ◽  
Functional Theory ◽  
Monolayer Dispersion ◽  
Dft Simulations ◽  
Magnesium Nitride

The interaction of a few amino acids (AAs) with graphene-like magnesium nitride (g‒Mg3N2) monolayer has been investigated with density functional theory (DFT) simulations. The Mg site was found to cause...

Effect of Hf doping on He behavior in Tritium storage material ZrCo

2021 ◽  
Author(s):  
Xianggang Kong ◽  
You Yu ◽  
yanhong shen ◽  
Jiangfeng Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Storage Material ◽  
Functional Theory ◽  
Dft Simulations ◽  
Tritium Storage

An exhaustive analysis based on density functional theory (DFT) simulations of the effect of the Hf doping on the helium behavior has been performed in ZrCo. The He impurities have...

scholarly journals Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory

2020 ◽  
Vol 11 (6) ◽  
pp. 2256-2262
Author(s):  
Jo M. Pi ◽  
Martina Stella ◽  
Nathalie K. Fernando ◽  
Aaron Y. Lam ◽  
Anna Regoutz ◽  
...  
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Core Level ◽  
Photoelectron Spectra ◽  
Functional Theory

scholarly journals Polydopamine and eumelanin molecular structures investigated with ab initio calculations

2017 ◽  
Vol 8 (2) ◽  
pp. 1631-1641 ◽  
Author(s):  
Chun-Teh Chen ◽  
Francisco J. Martin-Martinez ◽  
Gang Seob Jung ◽  
Markus J. Buehler
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Molecular Structures ◽  
Brute Force ◽  
Functional Theory

A set of computational methods that contains a brute-force algorithmic generation of chemical isomers, molecular dynamics (MD) simulations, and density functional theory (DFT) calculations is reported and applied to investigate nearly 3000 probable molecular structures of polydopamine (PDA) and eumelanin.

scholarly journals Zirconocene-Catalyzed Dimerization of α-Olefins: DFT Modeling of the Zr-Al Binuclear Reaction Mechanism

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3565 ◽  
Author(s):  
Ilya Nifant’ev ◽  
Alexander Vinogradov ◽  
Alexey Vinogradov ◽  
Stanislav Karchevsky ◽  
Pavel Ivchenko
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Effective Agent ◽  
Functional Theory ◽  
Dft Simulation ◽  
Dft Modeling ◽  
Dft Simulations

Zirconocene-mediated selective dimerization of α-olefins usually occurs when precatalyst (η5-C5H5)2ZrCl2 is activated by minimal excess of methylalumoxane (MAO). In this paper, we present the results of density functional theory (DFT) simulation of the initiation, propagation, and termination stages of dimerization and oligomerization of propylene within the framework of Zr-Al binuclear mechanism at M-06x/DGDZVP level of theory. The results of the analysis of the reaction profiles allow to explain experimental facts such as oligomerization of α-olefins at high MAO/(η5-C5H5)2ZrCl2 ratios and increase of the selectivity of dimerization in the presence of R2AlCl. The results of DFT simulations confirm the crucial role of the presence of chloride in the selectivity of dimerization. The molecular hydrogen was found in silico and proven experimentally as an effective agent that increases the rate and selectivity of dimerization.

Adsorption characteristics of amino acids on graphene and germanene using dispersion-corrected density functional theory

2021 ◽  
Vol 127 ◽  
pp. 114498
Author(s):  
Azadeh Ayatollahi ◽  
Mahmood Rezaee Roknabadi ◽  
Mohammad Behdani ◽  
Nasser Shahtahmassebi ◽  
Biplab Sanyal
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Adsorption Characteristics

Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride

2004 ◽  
Vol 69 (4) ◽  
pp. 811-821 ◽  
Author(s):  
Jaromír Vinklárek ◽  
Hana Paláčková ◽  
Jan Honzíček
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Model Systems ◽  
Amino Groups ◽  
Aqueous Methanol ◽  
Functional Theory ◽  
Elemental Analyses ◽  
Vanadocene Dichloride

The first bioinorganic vanadocene(IV) complexes of α-amino acids ([Cp2V(aa)]Cl, Cp = η5-C5H5, aa = glycine, L-alanine, L-valine) were prepared by reaction of vanadocene dichloride ([Cp2VCl2]) and α-amino acids in aqueous methanol. Analogous cationic complexes with PF6- counterions were obtained by metathetical reactions of the chloride precursors with KPF6. These compounds are of great interest as model systems for the vanadocene moiety binding to proteins. All complexes have been characterized by elemental analyses and IR, Raman and EPR spectroscopies. On the basis of EPR spectra, a chelate in all the studied complexes was proposed, formed by the carboxylato and amino groups. This structure has also been confirmed by density functional theory (DFT) calculations.

scholarly journals Density functional theory-based investigation of HCN and NH3 formation mechanisms during phenylalanine pyrolysis

RSC Advances ◽  
2020 ◽  
Vol 10 (47) ◽  
pp. 28431-28436
Author(s):  
Baizhong Sun ◽  
Chuanqun Liu ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Shuai Guo
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Nitrogen Transfer ◽  
Formation Mechanisms ◽  
Functional Theory ◽  
Nh3 Formation

As sludge pyrolysis produces large amounts of toxic NH3 and HCN, many works have studied nitrogen transfer during this process, commonly employing amino acids as models of sludge protein.

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