63 search results - page 3 / 13 » Computing Expectation Values for Molecular Quantum Dynamics |
DNA
2004
Springer
13 years 12 months ago
2004
Springer
Abstract. Speed of computation and power consumption are the two main parameters of conventional computing devices implemented in microelectronic circuits. As performance of such d...
IWINAC
2007
Springer
14 years 22 days ago
2007
Springer
Abstract. We consider the numerical evolutionary optimization of dynamic molecular alignment by shaped femtosecond laser pulses. We study a simplified model of this quantum contro...
JCC
2011
13 years 1 months ago
2011
Abstract: With today’s available computer power, free energy calculations from equilibrium molecular dynamics simulations “via counting” become feasible for an increasing num...
JCC
2002
13 years 6 months ago
2002
: The evaluation of the electron density based similarity function scales quadratically with respect to the size of the molecules for simplified, atomic shell densities. Due to the...
BMCBI
2010
13 years 6 months ago
2010
Background: Selective pressure in molecular evolution leads to uneven distributions of amino acids and nucleotides. In fact one observes correlations among such constituents due t...