9th Congress on Electronic Structure: Principles and Applications (Espa 2014): A Conference Selection from Theoretical Chemistry Accounts

ISBN-13: 9783662569566 / Angielski / Miękka / 2018 / 232 str.

Manuel F. Ruiz-Lopez; Francisco J. Olivares Del Valle

Spis treści

From the contents: Preface to the ESPA-2014 special issue.-A local topological view of pressure-induced polymorphs in SiOâ.-Theoretical analysis of vibrational modes in uranyl aquo chloro complexes.-On the definition of  molecular dynamic magnetizability.-AMOEBA Force Field Parameterization of the Azabenzenes.-Towards (Car)Borane-based Molecular Magnets.-Solvation effects on electronic polarization and reactivity indices at the air-water interface: insights from a theoretical study of cyanophenols.

O autorze

Manuel F. Ruiz-López, University of Lorraine, Campus Vandoeuvre-lès-Nancy, Nancy, France

Francisco J. Olivares del Valle, University of Badajoz, Badajoz, Spain

Blurb

This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.