Ab-initio study of interaction of some atmospheric gases (SO2, NH3, H2O, CO, CH4 and CO2) with polypyrrole (3PPy) gas sensor: DFT calculations

2015 ◽  
Vol 220 ◽  
pp. 641-651 ◽  
Author(s):  
Ali Shokuhi Rad ◽  
Nazanin Nasimi ◽  
Maryam Jafari ◽  
Dorsa Sadeghi Shabestari ◽  
Elahe Gerami
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Gas Sensor ◽  
Ab Initio Study ◽  
Atmospheric Gases

An ab initio study of sensing applications of MoB2 monolayer: a potential gas sensor

2019 ◽  
Vol 21 (8) ◽  
pp. 4633-4640 ◽  
Author(s):  
Amreen Bano ◽  
Jyoti Krishna ◽  
Devendra K. Pandey ◽  
N. K. Gaur
Keyword(s):  
Ab Initio ◽  
Gas Sensor ◽  
Recovery Time ◽  
Ab Initio Study ◽  
Fast Recovery ◽  
Sensing Applications

Theoretically studied MoB2 monolayer detects NO2 gas with fast recovery time.

Ab initio study of the role of iodine in the degradation of CH3NH3PbI3

2017 ◽  
Vol 5 (45) ◽  
pp. 23976-23986 ◽  
Author(s):  
Linghai Zhang ◽  
Patrick H.-L. Sit
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Surface Degradation ◽  
Iodine Excess ◽  
Excess Electrons

DFT calculations were carried out to study the roles of iodine, excess electrons and holes on the MAPbI3 surface degradation.

Ab initio Study of Configurational and Conformational Properties of Cyclodeca-1,2,4,6,7,9-Hexaene and Cyclodeca-1,2,4,6,8,9-Hexaene†

2003 ◽  
Vol 2003 (7) ◽  
pp. 384-385 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Nasrin Sarogh-Farahani ◽  
Saeed Jameh-Bozorghi ◽  
Farzad Deyhimi ◽  
Mohammad-Reza Talei Bavil Olyai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Conformational Properties

Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ ( D2 symmetry), RZSZ ( C2h symmetry) and for compound 2 are: RSZZ ( C1 symmetry), RRZZ ( C2 symmetry).

The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

2016 ◽  
Vol 18 (45) ◽  
pp. 31277-31285 ◽  
Author(s):  
Michael A. Parkes ◽  
David A. Tompsett ◽  
Mayeul d'Avezac ◽  
Gregory J. Offer ◽  
Nigel P. Brandon ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Defect Structure ◽  
Low Energy ◽  
Ab Initio Study ◽  
Large Database ◽  
Ion Conductor ◽  
Oxide Ion Conductor ◽  
Oxide Ion ◽  
Atomistic Structure

GGA-DFT calculations performed on a large database of 6.7 mol% YSZ structures are compared to previous studies revealing a new low energy defect structure for this important oxide ion conductor.

Ab initio study of CNT NO2 gas sensor

2004 ◽  
Vol 387 (4-6) ◽  
pp. 271-276 ◽  
Author(s):  
Shu Peng ◽  
Kyeongjae Cho ◽  
Pengfei Qi ◽  
Hongjie Dai
Keyword(s):  
Ab Initio ◽  
Gas Sensor ◽  
Ab Initio Study ◽  
No2 Gas Sensor

An exploratory ab initio study on the conformations of ethylguanidine in its neutral [CH3-CH2-NH-C(=NH)NH2] and protonated [CH3-CH2-NH-C(NH2)2] forms

2000 ◽  
Vol 78 (5) ◽  
pp. 626-641 ◽  
Author(s):  
Melody L Mak ◽  
Salvatore J Salpietro ◽  
R Daniel Enriz ◽  
Imre G Csizmadia
Keyword(s):  
Dft Calculations ◽  
Conformational Analysis ◽  
Ab Initio ◽  
Internal Symmetry ◽  
Basis Sets ◽  
Side Chain ◽  
Torsional Angle ◽  
Ab Initio Study ◽  
Single Isomer ◽  
Arginine Side Chain

To explore the conformation intricacies of the guanidine group in the arginine side chain, ab initio computations have been carried out with ethylguanidine and the ethyl guanidinium ion. HF computations have been performed using 3-21G and 6-31G basis sets and DFT calculations were carried out at the B3LYP/6-31G(d) level of theory. The ethyl guanidinium ion has a single isomer due to its internal symmetry, although this structure has at least three conformations. However, several structures were found and optimized for ethylguanidine, involving the endo- and exo- orientation of the lone NH and torsional angle χ6, as well as the torsional modes associated with χ4 and χ5. Torsional angle χ5 gives rise to s-cis and s-trans structures.Key words: ethylguanidine, ethylguanidinium ion, ab initio MO, arginine side-chain, conformational analysis.

scholarly journals Ab initio study of PbCr(1−x)SxO4 solid solution: an inside look at Van Gogh Yellow degradation

2016 ◽  
Vol 7 (7) ◽  
pp. 4197-4203 ◽  
Author(s):  
Ana B. Muñoz-García ◽  
Arianna Massaro ◽  
Michele Pavone
Keyword(s):  
Solid Solution ◽  
Dft Calculations ◽  
Ab Initio ◽  
Yellow Pigment ◽  
Ab Initio Study ◽  
Van Gogh

DFT calculations unveil the origin of the instability of Van Gogh Yellow pigment.

Ab initio Study of Configurations of Cycloundeca-1,2,4,5,7,8,10-heptaene

2002 ◽  
Vol 2002 (11) ◽  
pp. 544-546
Author(s):  
Davood Nori-Shargh ◽  
Bita Soltani ◽  
Saeed Jameh-Bozorghi ◽  
Mohammad-Reza Talei Bavil Olyai
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Density Function ◽  
Molecular Orbital ◽  
Function Theory ◽  
Density Function Theory ◽  
Stable Configuration ◽  
Ab Initio Study ◽  
Opposite Chirality

Ab initio molecular orbital and density function theory (DFT) calculations as used to calculate the structure optimisation and configurational features of cycloundeca-1,2,4,5,7,8,10-heptaene (2) showed that the combination of two allenic units of the same chirality and a unit of opposite chirality yields an enantiomeric Z-isomer pair ( RSR and SRS) of C2 symmetry, which is the most stable configuration.

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