تعیین ثابت های تفکیک اسیدی l-فنیل آلانیل گلایسین و l-آلانیل-l-آلانین در آب با استفاده از روش ab initio

+l ( L-L--f.

15 evaluate the correction term for each triple in the left side of table 1, but for brevity of exposition we will evaluate this term only for a sample of each class (T 2 and T 4).

The Decays K L → l + l − l ′ + l ′ − Revisited

The double lepton pair decay modes of the KL meson are analyzed including all contributions of order p in Chiral Perturbation Theory. The experimentally established eeee mode and the recently observed eeμμ mode are discussed in detail. Typeset using REVTEX 0 In this note we reconsider the double lepton pair decays KL → llll that were studied many years ago by Miyazaki and Takasugi [1]. The two ...

Fine grained parallelization of the Car-Parrinello ab initio molecular dynamics method on Blue Gene/L

Important scientific problems can be treated via ab initio based molecular modeling approaches, wherein atomic forces are derived from an energy function that explicitly considers the electrons. The Car-Parrinello ab initio molecular dynamics method (CPAIMD) which typically embodies a theoretically exact ab initio technique called Kohn-Sham Density Functional Theory, evaluated using an approxim...

IR low-temperature matrix, X-ray and ab initio study on L-isoserine conformations.

The IR low-temperature Ar and Kr matrix spectra of l-isoserine were registered for the first time and interpreted by means of the anharmonic DFT frequencies calculated at the B3LYP/aug-cc-pVTZ and B3LYP/aug-cc-pVDZ levels. 54 l-isoserine conformers were predicted to be stable at the B3LYP/aug-cc-pVDZ level. Population of the 8 most stable conformers was based on the QCISD/aug-cc-pVDZ energies, ...

Ab initio and density functional study of the conformational space of 1C4 ALFA -L-fucose

The conformational space of C a-L-fucose was searched by the MM2*-SUMM 4 molecular mechanics conformational search technique. The molecular geometries of the first 17 structures of lowest energy were analyzed at the HFr3]21G, Ž . Ž . 6]31G d , and generalized gradient approximation GGA DFT levels of theory. Q 1997 by John Wiley & Sons, Inc.

Bound states of the OH(2II )-H C l complex on ab initio diabatic potentials