Metahybrid Density Functional Theory and Correlated ab Initio Studies on Microhydrated Adenine−Thymine Base Pairs

2008 ◽  
Vol 112 (30) ◽  
pp. 9182-9186 ◽  
Author(s):  
Ahmed Dkhissi ◽  
Ralf Blossey
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Base Pairs ◽  
Functional Theory ◽  
Adenine Thymine

Possible use of BN-modified fullerene as a nano-biosensor to detect adenine–thymine Watson–Crick base pair in mutagenic tautomeric form: Theoretical approach

2015 ◽  
Vol 14 (01) ◽  
pp. 1550003 ◽  
Author(s):  
Shamoon Ahmad Siddiqui ◽  
Tabish Rasheed ◽  
Nadir Bouarissa ◽  
A. Al-Hajry
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Approach ◽  
Electronic Structures ◽  
Density Functional ◽  
Tautomeric Form ◽  
Theoretical Calculations ◽  
Base Pairs ◽  
Functional Theory ◽  
Adenine Thymine

The present work deals with the theoretical investigation of electronic structure features and stability of adenine–thymine (AT) and rare tautomer of adenine–thymine (rAT) base pairs along with their complexes with Cu 2+ cation and their interactions with BN doped fullerene ( C 58 BN ). All the calculations have been performed with density functional theory using B3LYP functional. Electronic structures of the two base pairs are almost identical. Hence, it is rather difficult to distinguish between the two base pairs on the basis of their electronic properties. As per our theoretical calculations, we have observed that, BN modified fullerene could act as a nano-biosensor for detection of mispairing between these two complementary bases as well as their Cu 2+ complexes.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

Flexoelectricity in atomic monolayers from first principles

Nanoscale ◽  
2020 ◽  
Author(s):  
Shashikant Kumar ◽  
David Codony ◽  
Irene Arias ◽  
Phanish Suryanarayana
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Ab Initio ◽  
First Principles ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Functional Theory ◽  
Group Iii ◽  
Flexoelectric Effect ◽  
Metal Dichalcogenides

We study the flexoelectric effect in fifty-four select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Group III monochalcogenides, transition metal dichalcogenides...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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