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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

A Conference Selection from Theoretical Chemistry Accounts

Juan J. Novoa, Manuel F. Ruiz López (Herausgeber)

Buch | Hardcover

VI, 230 Seiten

2013
Springer Berlin (Verlag)
978-3-642-41271-4 (ISBN)

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This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. 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.

Juan J. Novoa1 and Manuel F. Ruiz-Lopez2 (1)Departament de Química Física & IQTCUB, Facultat de Química, Universitat de Barcelona, Av. Diagonal 645, Barcelona, 08028, Spain (2)SRSMC, Theoretical Chemistry and Biochemistry Group, University of Lorraine, CNRS, 54506 Vandoeuvre-les-Nancy, France Juan J. Novoa (Corresponding author) Email: juan.novoa@ub.edu Manuel F. Ruiz-Lopez (Corresponding author) Email: Manuel.Ruiz@univ-lorraine.fr

From the Contents: Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces.- First-principles study of structure and stability in Si-C-O-based materials.- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein.- Preface to the ESPA-2012 special issue.

Erscheint lt. Verlag	29.10.2013
Reihe/Serie	Highlights in Theoretical Chemistry
Zusatzinfo	VI, 230 p. 137 illus., 20 illus. in color.
Verlagsort	Berlin
Sprache	englisch
Maße	210 x 279 mm
Gewicht	835 g
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Technik ► Maschinenbau
Schlagworte	density functional theory • Hybrid DFT Functional • Nonresonant Dynamic Stark Effect • Pure DFT Functional • Time-dependent DFT Studies • Time-dependent Molecular Dynamics Studies
ISBN-10	3-642-41271-8 / 3642412718
ISBN-13	978-3-642-41271-4 / 9783642412714
Zustand	Neuware