63 search results - page 2 / 13 » Computing Expectation Values for Molecular Quantum Dynamics |
CDC
2009
IEEE
13 years 11 months ago
2009
IEEE
Abstract— We consider the simplest model for controlling the rotation of a molecule by the action of an electric field, namely a quantum planar pendulum. This problem consists i...
JCC
2007
13 years 6 months ago
2007
: We report a numerical technique that allows the quantum effects of zero-point motion to be incorporated into Pair Distribution Functions calculated classically for molecules usin...
JCC
2007
13 years 6 months ago
2007
: This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the fantastic intuition of Lewis concerning the distribution of the electrons in ...
CIBCB
2006
IEEE
14 years 15 days ago
2006
IEEE
Abstract— Quantum mechanics and molecular dynamic simulation provide important insights into structural configurations and molecular interaction data today. To extend this atomi...
CEC
2007
IEEE
14 years 23 days ago
2007
IEEE
— This study introduces the multi-criteria approach to the optimization of dynamic molecular alignment by shaped femtosecond laser pulses, which has been considered so far only a...