Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 6 / / editor, Jerzy Leszczynski

• Pubblicazione: Singapore ; ; Hong Kong, : World Scientific, c2001
• Descrizione fisica: 1 online resource (277 p.)
• Disciplina: 541.2/8/0151
• Soggetto topico: Chemistry - Mathematics; Chemistry, Analytic
• Soggetto genere / forma: Electronic books.
• Altri autori: LeszczynskiJerzy <1949->
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: CONTENTS ; Preface ; Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory ; Abstract ; 1.1 Introduction ; 1.2 Relativistic multireference Moller-Plesset perturbation theory ; 1.3 Computational ; 1.4 Relativistic MR-MP calculations on aluminumlike ions ; Bibliography Chapter 2: 15 Years of Car-Parrinello Simulations in Physics Chemistry and Biology ; Abstract ; 1. Introduction ; 2. Principles of the Car-Parrinello Methods ; 3. Ab initio Molecular Dynamics Programs ; 4. Applications: The Past the Present and the Future ; 5. Outlook ; References Chapter 3: Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems ; Abstract ; I. Introduction ; II. General Theoretical Background ; III. QM/MM Methods For Transition Metal Systems ; IV. Conclusions ; V. Acknowledgements References ; Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites ; Abstract ; Introduction ; Structure and Properties of Zeolites ; Experimental Methods and Evidence for Proton Transfer in Zeolites ; Applicability of Quantum Chemistry Methodology to the Investigation of Structural and Electronic Properties of Zeolite- Adsorbate Complexes Ab-initio Calculations of Properties of Zeolite-Adsorbate Adsorption Complexes ; Concluding Remarks ; References ; Chapter 5: Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure
• Sommario/riassunto: There are strong indications that, in the 21st century, computational chemistry will be a prime research tool not only for the basic sciences but also for the life and materials sciences. Recent developments in nanotechnology allow us to detect a layer of single atoms. Researchers are able not only to image but also to manipulate molecules and atoms. It does not take much imagination to realize that before performing such a task on a real system it is much easier and faster to study models on computers. That is the aim of this volume - it provides up-to-date reviews which cover representative
• Titolo autorizzato: Computational chemistry
• ISBN: 1-281-95147-1; 9786611951474; 981-279-993-1
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Lingua di pubblicazione: Inglese
• Record Nr.: 9910454388503321
• Lo trovi qui: Univ. Federico II
• Serie: Computational Chemistry: Reviews of Current Trends