Molecular structure and vibrational IR spectra of the system and its thio and seleno analogs: density functional theory versus conventional ab initio calculations

1996 ◽  
Vol 376 (1-3) ◽  
pp. 325-342 ◽  
Author(s):  
Józef S. Kwiatkowski ◽  
Jerzy Leszczynski
Keyword(s):  
Molecular Structure ◽  
Density Functional Theory ◽  
Ir Spectra ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Functional Theory ◽  
Theory Versus

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 Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

Ab initio calculations of quantum transport of Au–GaN–Au nanoscale junctions

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51838-51844 ◽  
Author(s):  
Tian Zhang ◽  
Yan Cheng ◽  
Xiang-Rong Chen
Keyword(s):  
Density Functional Theory ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Transport ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function

We investigate the contact geometry and electronic transport properties of a GaN pair sandwiched between Au electrodes by performing density functional theory plus the non-equilibrium Green's function method.

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