Autore	Koch, Wolfram
Edizione	[2. ed.]
Pubbl/distr/stampa	Weinheim ; New York ; Chichester [etc.] : Wiley-VCH, c2001
Descrizione fisica	XIII, 300 p. ; 24 cm
Disciplina	541.28
Altri autori (Persone)	Holthausen, Max C.
Soggetto non controllato	Stato solido Chimica quantistica
ISBN	978-3-527-30372-4
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Record Nr.	UNINA-990008607700403321

Pubbl/distr/stampa	Chichester [West Sussex] ; ; New York, : Wiley, c1987
Descrizione fisica	1 online resource (600 p.)
Disciplina	541.2/8 541.28 541.305 541/.08
Altri autori (Persone)	LawleyK. P
Collana	Advances in chemical physics
Soggetto topico	Quantum chemistry Quantum theory
Soggetto genere / forma	Electronic books.
ISBN	1-282-34723-3 9786612347238 0-470-14294-4 0-470-14338-X
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	AB INITIO METHODS IN QUANTUM CHEMISTRY -II; CONTENTS; MATRIX-FORMULATED DIRECT MULTICONFIGURATION SELF-CONSISTENT FIELD AND MULTICONFIGURATION REFERENCE CONFIGURATION-INTERACTION; THE MULTICONFIGURATION SELF-CONSISTENT FIELD METHOD; PROPAGATOR METHODS; ANALYTICAL DERIVATIVE METHODS IN QUANTUM CHEMISTRY; SYMMETRY AND DEGENERACY IN Xa AND DENSITY FUNCTIONAL THEORY; MODERN VALENCE BOND THEORY; THE COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD METHOD AND ITS APPLICATIONS IN ELECTRONIC STRUCTURE CALCULATIONS; TRANSITION-METAL ATOMS AND DIMERS; WEAKLY BONDED SYSTEMS; AUTHOR INDEX; COMPOUND INDEX SUBJECT INDEX
Record Nr.	UNINA-9910144254203321

Edizione	[1st ed. 2020.]
Pubbl/distr/stampa	Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Descrizione fisica	1 online resource (XVI, 469 p.)
Disciplina	541.28
Collana	Progress in Theoretical Chemistry and Physics
Soggetto topico	Chemistry, Physical and theoretical Atomic structure Molecular structure Bioinformatics Computational biology Quantum physics Theoretical and Computational Chemistry Atomic/Molecular Structure and Spectra Computer Appl. in Life Sciences Quantum Physics
ISBN	3-030-34941-1
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Part 1: Exotic Atomic Systems -- Chapter 1. Advanced Relativistic Energy Approach in the Spectroscopy of Auto-ionization States of Multi-electron Atomic Systems (Alexander V. Glushkov ) -- Chapter 2. Relativistic Quantum Chemistry and Spectroscopy of Kaonic Atomic Systems with Accounting for Radiative and Strong Interaction Effects(O. Yu. Khetselius, V. B. Ternovsky, Y.V. Dubrovskaya, I.N. Serga,and A. A. Svinarenko) -- Chapter 3. Spectroscopy of Rydberg Atomic Systems in a Black-Body Radiation Field (Valentin B. Ternovsky, Alexander V. Glushkov, Anna A. Kuznetsova, and Andrey V. Tsudik) -- Chapter 4. Hyperfine and Electroweak Interactions in Heavy Finite Fermi Systems and Parity Non-conservation Effect(Olga Yu. Khetselius, Alexander V. Glushkov, Eugeny Ternovsky,Vasily V. Buyadzhi, and Aleksii L. Mykhailov ) -- Part 2: Clusters and Molecules Interactions -- Chapter 5.Quantum Study of Helium Clusters Doped with Electronically Excited Li, Na, K and Rb Atoms (David Dell’Angelo). – Chapter 6. A Quantum Chemical Approach for the Characterization of the Interaction Potential of Propylene Oxide with Rare-Gas Atoms (He, Ne, Ar)(Partricia R. P. Barreto, Ana Claudia P. S. Cruz, Henrique O. Euclides, Alessandra F. Albernaz, Federico Palazzetti, and Fernando Pirani) -- Chapter 7. A Theoretical Study on the Reaction between Chloroacetic Acid and Thiourea(Mwadham M. Kabanda and Kgalaletso P. Otukile ) -- Chapter 8. Density Functional Theory Studies of Ruthenium (N3) Dye Adsorbed on a TiO2 Brookite Nanocluster for Application to Dye Sensitized Solar Cells (I. F. Elegbeleye, N. E. Maluta, and R. R. Maphanga) -- Part 3: Biochemistry and Biophysics -- Chapter 9. Complexes of Furonewguinone-B with a Cu2+ Ion. A DFT Study (Liliana Mammino) -- Chapter 10. Computational Study of Shuangancistrotectorine-A: A Naphthyliso-quinoline Alkaloid with Antimalarial Activity(Mireille Bilonda and Liliana Mammino) -- Chapter 11. Ab initio and DFT Computational Study of Myristinin-A and a Structurally Related Molecule(Neani Tshilande and Liliana Mammino) -- Chapter 12.Current Problems in Computer Simulation of Variability of the Three-Dimensional Structure of DNA( V. Poltev, V.M. Anisimov1, V. Dominguez, A. Deriabina, E. Gonzalez, D. Garcia, V. Vázquez-Báez, F. Rivas) -- Part 4: Fundamental Theory -- Chapter 13. Efficient ‘Middle’ Thermostat Scheme for the Quantum / Classical Canonical Ensemble via Molecular Dynamics (Xinzijian Liu, Kangyu Yan, and Jian Liu) -- Chapter 14. Megascopic Quantum Phenomena: A Critical Study of Physical Interpretations (Michal Crvek) -- Chapter 15. Is Abiogenesis Supported by the Second Law of Thermodynamics? (Erkki J. Brändas) -- Chapter 16. Can Quantum Theory Concepts Shed Light on Biological Evolution Processes? (Jean Maruani).
Record Nr.	UNINA-9910380724803321

Autore	Gatti Fabien
Edizione	[1st ed. 2017.]
Pubbl/distr/stampa	Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017
Descrizione fisica	1 online resource (XVI, 429 p. 110 illus.)
Disciplina	541.28
Collana	Lecture Notes in Chemistry
Soggetto topico	Chemistry, Physical and theoretical Quantum physics Chemoinformatics Chemometrics Theoretical and Computational Chemistry Quantum Physics Computer Applications in Chemistry Math. Applications in Chemistry
ISBN	3-319-53923-X
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Nota di contenuto	Part I Introduction -- Part II Concepts and Methods: Quantum effects -- Electronic states and potential energy operators -- The Choice of coordinates -- Kinetic energy operators -- Introduction to molecular symmetry -- Introduction to numerical methods and to MCTDH -- Part III Applications: Infrared spectroscopy -- Quantum control with laser pulses in the electronic ground state -- Photodissociation spectra -- Cross sections for reactive scattering -- Quantum control with laser pulses for electronically excited states -- Non-adiabatic photochemistry -- Optimal control and quantum computers -- Part IV Conclusion.
Record Nr.	UNINA-9910254147103321

Autore	Karabencheva-Christova Tatyana
Edizione	[First edition.]
Pubbl/distr/stampa	Amsterdam, [Netherlands] : , : Academic Press, , 2015
Descrizione fisica	1 online resource (0 p.)
Disciplina	541.28
Collana	Advances in protein chemistry and structural biology
Soggetto topico	Quantum chemistry Biomolecules - Analysis
Soggetto genere / forma	Electronic books.
ISBN	0-12-802018-0 0-12-802003-2
Formato	Materiale a stampa
Livello bibliografico	Monografia
Lingua di pubblicazione	eng
Record Nr.	UNINA-9910460833503321