Pris ensemble, les deux volumes offrent une introduction théorique et pratique à la chimie quantique statistique. Ce livre s'adresse à un public spécialisé : étudiants de licence, doctorants, chercheurs...
Exploring Chemistry with Electronic Structure Methods
The Ih-symmetric structure of buckminsterfullerene is therefore the ultimate survivor of the bombardment by carrier gas and other hot carbon fragments, since it does not easily lose C2 molecules in further popout events.
... Exploring Aspects of Computational Chemistry . Concepts and Exercises . Presses Universitaires de Namur , Belique , 1997 . Atkins , P. W. , Friedman , R. S .: Molecular Quantum Mechanics , Oxford Univ . Press , Oxford , 1996 , and ...
We will meet some more exact methods in further chapters of this textbook, which give a more detailed picture, ... for the one-dimensional problems, 18 Where, according to the classical chemical picture, no π electron should be. Fig.
This book and CD-ROM makes a valuable companion for instructors, course designers, and students.
... approaches to extend density functional theory to large time and length scales. In: Computational approaches for chemistry under extreme conditions. Challenges and advances in computational chemistry and physics, vol 28, pp 71–93 160 ...
This book explores the applications of computational chemistry ranging from the pharmaceutical industry and molecular structure determination to spectroscopy and astrophysics.
Sherer, E. C., Kinsinger, C. R., Kormos, B. L., Thompson, J. D., and Cramer, C. J. 2002. Angew. Chem, Int. Ed. Engl., 41, 1953. Storer, J. W., Giesen, D. J., Cramer, C. J., and Truhlar, D. G. 1995. J. Comput.-Aid. Mol. Des, 9, 87.
This book explores the research interface between computational chemistry and the mathematical sciences.
Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics: Polarizable force ...