Computational investigation of gas detection and selectivity on TiS3 nanoflakes supported by experimental evidence

2018 ◽  
Vol 20 (39) ◽  
pp. 25458-25466 ◽  
Author(s):  
Masoud Aryanpour ◽  
Nassim Rafiefard ◽  
Seyed Hossein Hosseini-Shokouh ◽  
Somayeh Fardindoost ◽  
Azam Iraji zad
Keyword(s):  
Ab Initio ◽  
Experimental Evidence ◽  
Gas Detection ◽  
Analysis Tool ◽  
Computational Investigation ◽  
Gas Molecules

Detection of gas molecules by the (001) surface of TiS3 is predicted via adsorption profiles, a useful analysis tool compiled based on ab initio calculations.

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.

Adsorption of small gas molecules on strained monolayer WSe2 doped with Pd, Ag, Au, and Pt: A computational investigation

2020 ◽  
Vol 514 ◽  
pp. 145911 ◽  
Author(s):  
Jiaming Ni ◽  
Wei Wang ◽  
Mildred Quintana ◽  
Feifei Jia ◽  
Shaoxian Song
Keyword(s):  
Computational Investigation ◽  
Gas Molecules

Computational Photobiology and Beyond

2010 ◽  
Vol 63 (3) ◽  
pp. 413 ◽  
Author(s):  
Igor Schapiro ◽  
Mikhail N. Ryazantsev ◽  
Wan Jian Ding ◽  
Mark M. Huntress ◽  
Federico Melaccio ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Mechanics ◽  
Chemical Treatment ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
Molecular Devices ◽  
Computational Studies ◽  
Computational Investigation

In this paper we review the results of a group of computational studies of the spectroscopy and photochemistry of light-responsive proteins. We focus on the use of quantum mechanics/molecular mechanics protocols based on a multiconfigurational quantum chemical treatment. More specifically, we discuss the use, limitations, and application of the ab initio CASPT2//CASSCF protocol that, presently, constitutes the method of choice for the investigation of excited state organic molecules, most notably, biological chromophores and fluorophores. At the end of this Review we will also see how the computational investigation of the visual photoreceptor rhodopsin is providing the basis for the design of light-driven artificial molecular devices.

Do Aurophilic Interactions Compete against Hydrogen Bonds? Experimental Evidence and Rationalization Based on ab Initio Calculations

2002 ◽  
Vol 124 (23) ◽  
pp. 6781-6786 ◽  
Author(s):  
Antonio Codina ◽  
Eduardo J. Fernández ◽  
Peter G. Jones ◽  
Antonio Laguna ◽  
José M. López-de-Luzuriaga ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Evidence ◽  
Aurophilic Interactions

Detecting Weak Interactions between Au−and Gas Molecules: A Photoelectron Spectroscopic and Ab Initio Study

2009 ◽  
Vol 131 (27) ◽  
pp. 9484-9485 ◽  
Author(s):  
Yi Gao ◽  
Wei Huang ◽  
Jeffrey Woodford ◽  
Lai-Sheng Wang ◽  
Xiao Cheng Zeng
Keyword(s):  
Ab Initio ◽  
Weak Interactions ◽  
Ab Initio Study ◽  
Gas Molecules
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