Csaszar attila (6 Ergebnisse)

Zustand: New. In English.

Gebunden. Zustand: New. Jean Demaison is a former Research Director at CNRS, University of Lille I. The research for his PhD, which he received in 1972, was performed in Freiburg and Nancy in the field of microwave spectroscopy. He was invited to be a Professor at the Universities.

Hardcover. Zustand: Brand New. hardback/cd-rom edition. 282 pages. 9.50x6.50x1.00 inches. In Stock.

Buch. Zustand: Neu. Neuware - Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of 'structure' and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these differences, but until now, no textbook has been written to discuss such topics in a widely accessible manner.Balancing quantum theory with practical experiments, Equilibrium Molecular Structures focuses on the theory involved in determining and converting measured and computed data sets into accurate and well-defined equilibrium structures.This textbook begins with a discussion of quantum chemistry and the concept of potential energy surfaces, quantum chemical computation of structures and anharmonic force fields. The reader is next introduced to the method of least squares and the problem of ill-conditioning, leverage points, perturbation theory, computational aspects of determining semi-experimental equilibrium structures, the determination of moments of inertia from spectra, and the treatment of resonances. The textbook also examines the determination of diatomic molecular potentials using semiclassical and quantum mechanical methods as well as position and distance averages.From basic elements to the latest advances and current best practices, Equilibrium Molecular Structures contains abundant references, examples, and exercises. Additional examples are also available as downloadable support material on the publishers website. These features make the book ideal for class instruction but also user-friendly for self-instruction. It is recommended for newcomers to the field and also for experienced spectroscopists who want to expand their area of knowledge.…

Hardcover. Zustand: gut. 2007. Molecular Quantum Mechanics: Analytic Gradients and Beyond. Selected Papers of Peter Pulay. In deutscher Sprache. pages.

Hardcover/gebunden. Zustand: gut. Erste Aufl. Fadengehefteter typografisch gestalteter und folienkaschierter Pappeinband mit Rücken- und Deckeltitel. Der Umschlag leicht berieben, einzelne Seiten mit kleinem Randknickchen, ansonsten guter bis sehr guter Erhaltungszustand. "Between May 29 and June 3, 2007 an international conference is being held in Budapest, Hungary to celebrate the career of Professor Peter Pulay, a Hungarian native. The title of the conference is "Molecular Quantum Mechanics: Analytic Gradients and Beyond". As part of the preparatíons for this conference celebrating the many achievements of Peter Pulay, We felt it was appropriate to put together this book. It contains reprints of some selected papers of Professor Pulay arranged in 18 chapters. Each chapter contains recollections by Professor Pulay or his co-authors telling how they had the ideas to pursue the research leading to these distinguished publications. Most chapters also contain expert commentaries on the significance of the publication for quantum and theoretical chemistry. These chapters are preceded by a summary of the career of Professor Pulay, a list of publications, and a list of students, postdoctoral students, and visiting colleagues. The selection of the papers included in this book was made by Professor Pulay himself, with some friendly advice from the editors of this book. We thank him and all the scientists contributing to this volume for their work helping to celebrate the achievements of a distinguished scientist, a great human being, and a true friend to many attending the conference mentioned above. We are appreciative of the generous support of the IBM Corporation (Dr. James Coffin) and the U.S. Office of Naval Research (Dr. Peter Schmidt) for the conference." (Preface) Peter Pulay (* 20. September 1941 in Veszprém) ist ein ungarisch-US-amerikanischer theoretischer Chemiker. Pulay studierte an der Eötvös-Universität in Budapest mit dem Diplom 1963 und wurde 1970 an der Universität Stuttgart promoviert. Danach forschte er an der Ungarischen Akademie der Wissenschaften. 1977 bis 1980 war er Dozent an der Eötvös Universität. Er war 1976 Gastprofessor an der University of Texas at Austin und in Berkeley und nochmals 1980 Gastprofessor in Austin, wo er 1981/82 als Research Associate blieb. 1982 wurde er Professor an der University of Arkansas in Fayetteville, ab 1983 als Roger B. Bost Distinguished Professor. 2017 erhielt er den American Chemical Society Award in Theoretical Chemistry. Er ist Mitglied der International Academy of Quantum Molecular Science und erhielt 1982 deren Medaille. Außerdem ist er Mitglied der Ungarischen Akademie der Wissenschaften, deren Preis er 1979 erhielt. 1996 erhielt er den Humboldt-Forschungspreis. Er ist Ehrendoktor der Eötvös-Universität Budapest (2001) und Fellow der American Association for the Advancement of Science. Von ihm stammt die Gradientenmethode in der Quantenchemie, die ab initio Berechnungen der Geometrie von Molekülen ermöglichte (aber auch NMR-Verschiebungen und anderes). Von ihm stammt im Wesentlichen das PQS-Programm in der Quantenchemie (vertrieben von Parallel Quantum Solutions). Dessen Ursprünge gehen bis in die 1960er Jahre zurück. Pulay und S. Saebo führten in den 1980er Jahren den ersten konsequent lokalen Ansatz in der Berechnung der Elektronenkorrelation ein. Sie beruhte auf der Methode der Self consistent electron pair (SCEP) und nicht orthogonalen projizierten Atomorbitalen. Das wurde von Martin Schütz und anderen ausgebaut. (Wikipedia) In englischer Sprache. 343, (1) pages. Groß 8° (167 x 240mm). …