Yes
#14
Quote:This thesis investigates the spectroscopic and thermodynamic properties of
molecular liquids. To this end, we use techniques of quantum chemistry and modeling
to do computational simulation. To simulate the thermodynamic properties and
molecular flexibility it was used Classical Simulation (Monte Carlo and Molecular
Dynamics). To reproduce the electronic properties it was used Quantum Chemistry
methods (post-HF and DFT). The polarization effect was introduced through the
Sequential Monte Carlo / Quantum Mechanics Method and polarizable force fields. It
is presented an overview of these techniques in the appendix

Sequential Monte Carlo / Quantum Mechanics Method? Oh yea that thing...
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Messages In This Thread
Yes - by Brahma - 16 Dec 10, 11:17PM
RE: Yes - by MykeGregory - 16 Dec 10, 11:22PM
RE: Yes - by Zarjio - 17 Dec 10, 02:15AM
RE: Yes - by Gibstick - 17 Dec 10, 02:56AM
RE: Yes - by #M|A#Wolf - 17 Dec 10, 04:02AM
RE: Yes - by Ronald_Reagan - 17 Dec 10, 06:14AM
RE: Yes - by JGAN - 17 Dec 10, 12:30PM
RE: Yes - by Brahma - 17 Dec 10, 12:46PM
RE: Yes - by Zarjio - 17 Dec 10, 04:57PM
RE: Yes - by samsattF - 17 Dec 10, 02:34PM
RE: Yes - by titiPT - 17 Dec 10, 04:13PM
RE: Yes - by Alien - 17 Dec 10, 04:23PM
RE: Yes - by Infinite - 19 Dec 10, 04:39PM
RE: Yes - by V-Man - 17 Dec 10, 04:58PM
RE: Yes - by Mael - 18 Dec 10, 07:40AM
RE: Yes - by Andrez - 18 Dec 10, 12:40PM
RE: Yes - by titiPT - 18 Dec 10, 04:56PM
RE: Yes - by Impakt'd - 18 Dec 10, 07:47PM
RE: Yes - by Luc@s - 19 Dec 10, 03:35PM
RE: Yes - by V-Man - 19 Dec 10, 04:07PM
RE: Yes - by JGAN - 19 Dec 10, 04:26PM
RE: Yes - by JMM - 20 Dec 10, 03:23AM
RE: Yes - by Kirin - 21 Dec 10, 08:33PM