Quantum Chemistry in Solution: Fiftieth Anniversary.

In this perspective, we briefly present the historical context in which, fifty years ago, dielectric continuum models were developed to incorporate solvent effects into quantum mechanical calculations. Since the first self-consistent-field equations including the solvent electrostatic potential (or reaction field) were reported in 1973, continuum models have become extremely popular in the computational chemistry community and are routinely used in a very wide range of applications.

Iterative stochastic subspace self-consistent field method.

We propose a new self-consistent field (SCF) algorithm based on an iterative, partially stochastic "Divide & Conquer"-type approach. This new SCF algorithm is a simple variant of the usual SCF procedure and can be easily implemented in parallel. A detailed description of the algorithm is reported.

[Linear tuberculoid leprosy along the lines of Blaschko: a very rare presentation].

Background: Leprosy continues to be present in certain regions throughout the world, and the dermatologist plays a central role in its diagnosis. Herein we report a case of tuberculoid leprosy that is atypical in terms of its linear presentation which appears to follow the lines of Blaschko.

Patients And Methods: A patient from Mayotte was referred to the neurological department for suspected tuberculoid leprosy.

Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations.

Molecular mechanics methods can efficiently compute the macroscopic properties of a large molecular system but cannot represent the electronic changes that occur during a chemical reaction or an electronic transition. Quantum mechanical methods can accurately simulate these processes, but they require considerably greater computational resources. Because electronic changes typically occur in a limited part of the system, such as the solute in a molecular solution or the substrate within the active site of enzymatic reactions, researchers can limit the quantum computation to this part of the system.