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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...
A new parametrizable model of molecular electronic structure
parametrizable molecular electronic structure
2011/9/6
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over a...
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....
Non-Markovian Second-Order Quantum Master Equation and Its Markovian Limit: Electronic Energy Transfer in Model Photosynthetic Systems
Non-Markovian Second-Order Quantum Master Equation Electronic Energy Transfer
2011/9/9
A direct numerical algorithm for solving the time-nonlocal non-Markovian master equation in the second Born approximation is introduced and the range of utility of this approximation, and of the Marko...
Supersymmetric Quantum Mechanics For Atomic Electronic Systems
Supersymmetric Quantum Mechanics Atomic Electronic Systems
2011/9/15
We employ our new approach to non-relativistic supersymmetric quantum mechanics (SUSYQM),(J. Phys. Chem. A 114, 8202(2010)) for any number of dimensions and distinguishable particles, to treat the hyd...
The Quantified NTO Analysis for the Electronic Excitations of Molecular Many-Body Systems
the Electronic Excitations Molecular Many-Body Systems
2011/9/5
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total...
FEAST fundamental framework for electronic structure calculations
fundamental framework electronic structure calculations
2011/9/14
In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations.Here, F...
First-principles Study on the Electronic Structure of Novel Titanium Yttrium Mixed-metal Nitride Clusterfullerene
TiY2N@C80 Electronic structure Doping Chemical modification First-principles calculation
2012/4/5
We present a first-principles study on the geometric, vibrational and electronic properties of a novel Y-based non-scandium mixed-metal nitride clusterfullerene (TiY2N@C80). Theoretical results indica...
Ab initio Study of Hyperconjugative Effect on Electronic Wavefunctions of 2-chloroethanol
Ab initio Hydrogen bond Natural bond orbital Hyperconjugative effect Momentum distribution
2012/4/5
The electronic structure of five conformers of 2-chloroethanol was studied by ab initio cal-culations at B3LYP and MP2 levels of theory with aug-cc-pVTZ basis set. The existing hydrogen bond and hyper...