Classical transition state theory ~TST! provides the rigorous basis for the application of molecular dynamics ~MD! to infrequent events, i.e., reactions that are slow due to a high energy barrier. The TST rate is simply the equilibrium flux through a surface that divides reactants from products. In order to apply MD to infrequent events, corrections to the TST rate that account for recrossings ...

A state-of-the-art three-dimensional Langevin approach is used to explore the influence of the potential-energy surface on the dynamical evolution of a system along its path to fission. Two macroscopic models have been used to parametrize the energy landscape: the Finite Range Liquid Drop Model (FRLDM) [1] and the Lublin-Strasbourg Drop (LSD) model [2]. The former is commonly used for the descr...

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as efficient as the commonly used mean field Ehrenfest or ad hoc surface hopping methods and properly accounts for interference and decoherence effects. This novel m...

An empirical potential energy surface has been developed for the Ne·OH/D complexes from the experimentally observed vibrational and rotational energy levels with ab initio calculations being used for initial esti-

The interaction of human serum albumin with Ethyl 2-[2-(dimethylamino)-4-(4-nitrophenyl)- 1,3-thiazole-5-yl]-2-oxoacetate was investigated by using isothermal titration UV-visible spectrophotometry in tris-buffer, pH 7.4. According to these results, it was found that there are a set of 4 binding sites for this ligand on HSA with positive cooperativity in the binding process. This thiazole deriv...

the potential energy hyper surfaces (fes) of the unimolecular rearrangements of a) nitromethane itei totrans acknitromethane b) nitrometharie (/) to methyl nitrite (3) and c) naromethane decomposition tomethyl and nitrogen dioxide were searched using the ab !nth° mp2 method. split valence 6-310(d.p) basisset was used for geometry optimizations, frequency and 1rc computations along each reaction...

Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ( NMR ) of the title compound are evaluated using HF and B3LYP methods and 6-311+G(d) basis s...

Surface-enhanced Raman spectroscopy (SERS) is a promising tool in the analytical science because it provides good selectivity and sensitivity without the labeling process required by fluorescence detection. This technique consists of locating the target analyte on nanometer range of roughed Au-nanoparticles. The presence of the metal nanoparticles provides a tremendous enhancement to the result...