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Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Structural Electronic Vibrational Properties of Amino-adamantane Rimantadine Isomers Chemical Physics
2012/4/24
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We comput...
First Principles Study of the Electronic and Magnetic Properties of Ce Doped SrMnO3
Colossal magnetoresistance Electronic structure First principles Perovskite
2012/4/5
The electronic and magnetic properties of Ce doped SrMnO3 have been investigated us-ing the pseudo-potential plane wave method within the generalized gradient approximation method by first principles....
Evaluation of nano-frictional and mechanical properties of a novel Langmuir-Blodgett monolayer/self-assembly monolayer composite structure
nano-frictional monolayer/self-assembly monolayer composite structure
2011/9/13
A novel stearic acid (SA)/3-aminopropyltrethoxysilane (APS) composite structure was fabricated using the combined method of the Langmuir–Blodgett technique and self-assembly monolayer (SAM) technique....
Theoretical Studies on Structures and Spectroscopic Properties of Highly Efficient Phosphorescent [Ru(terpy)(phen)X]+ Complexes
Mixed-ligand Ru(II) complexes Electronic structure Spectroscopic property DFT calculation UB3LYP method
2012/4/5
The ground and the lowest-lying triplet excited state geometries, electronic structures, and spectroscopic properties of three mixed-ligand Ru(II) complexes [Ru(terpy)(phen)X]+(terpy=2,2',6',20'-terpy...
On the Conformational Properties of Amylose and Cellulose Oligomers in Solution
Molecular dynamics Cellulose Oligomers Amylose
2009/9/4
Molecular dynamics (MD) simulations were used to monitor the stability and conformation of double-stranded and single-stranded amyloses and single-stranded cellulose oligomers containing 9 sugar moiet...
Electrochemical Preparation and Sensor Properties of Conducting Polyaniline Films
Polyaniline enzyme electrode amperometric biosensor
2010/6/29
A polyaniline-glucose oxidase electrode was prepared by the electrochemical polymerization of aniline on a Pt electrode that was already pre-adsorbed by the enzyme (glucose oxidase) at a potential of ...