Titlebook: Quantum Systems in Chemistry and Physics; Volume 1: Basic Prob Alfonso Hernández-Laguna,Jean Maruani,Stephen Wils Book 2000 Springer Scienc

phase-2-enzyme

Duality in Two-Ways Interferometers: the Symmetric Quanton-Detecton System interferometer. We present here a quantum logic gate — the Symmetric Quanton-Detecton System, for which each qubit can play the role of quanton or which-way detector. Applying the results of Englert [Phys. Rev. Lett. ., 2154 (1996).] we derive a pair of coupled duality relations for the system.

SNEER

Diffusion Monte-Carlo Calculations of Quasi-Bound States of Rare Gas-Halogen Clusters: a Diabatic Apated for both clusters with the two methods. From the comparison of the results numerically obtained we conclude that the DMC method is a good way to determine the ground energy and the corresponding distributions of these complexes, in order to use them as initial states for a dynamical calculation.

Gorilla

Bond Elongation and Charge Transfer in Diatomic Molecules Interacting with Metal Clusters: H2/Ni and molecule-cluster structures are those undergoing the largest charge transfer from the cluster to the molecule and largest bond elongation of the molecule itself, suggesting a weakening of the bond through the interaction with the cluster.

buoyant

Modeling of the Reaction of Azathioprine with the Hydroxide Anion. hydroxide anion. Quantum mechanical methods allowed to propose a detailed mechanism for the reaction of isolated molecule of azathioprine with hydroxide anion and thus suggest the more general mechanism for the reaction of azathioprine with nucleophiles.

creatine-kinase

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liaison

A Theoretical Study of the OH Radical Addition to the Xylenesnd the energy barriers for their formation are comparable to the ones for the addition at the other positions. As far as we know, except for . xylene, these adducts have not been considered in previous experimental work. Results of B3LYP calculations at the MP2 optimized geometries are also reported. Trends with the two methods agree well.