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A chemist's guide to density functional theory / Wolfram Koch, Max C. Holthausen
A chemist's guide to density functional theory / Wolfram Koch, Max C. Holthausen
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
Koch, Wolfram  
Weinheim ; New York ; Chichester [etc.] : Wiley-VCH, c2001
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Ab initio methods in quantum chemistry . II [[electronic resource] /] / edited by K.P Lawley
Ab initio methods in quantum chemistry . II [[electronic resource] /] / edited by K.P Lawley
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
Chichester [West Sussex] ; ; New York, : Wiley, c1987
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Ab initio methods in quantum chemistry . Part I [[electronic resource] /] / edited by K.P Lawley
Ab initio methods in quantum chemistry . Part I [[electronic resource] /] / edited by K.P Lawley
Pubbl/distr/stampa Chichester [West Sussex] ; ; New York, : Wiley, c1987
Descrizione fisica 1 online resource (568 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 1-282-34722-5
9786612347221
0-470-14293-6
0-470-14337-1
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto AB INITIO METHODS IN QUANTUM CHEMISTRY-Part I; CONTENTS; EXCITED-STATE POTENTIALS; MOLECULAR PROPERTY DERIVATIVES; TRANSITION STRUCTURE COMPUTATIONS AND THEIR ANALYSIS; OPTIMIZATION OF EQUILIBRIUM GEOMETRIES AND TRANSITION STRUCTURES; RELATIVISTIC QUANTUM CHEMISTRY; EFFECTIVE HAMILTONIANS AND PSEUDO-OPERATORS AS TOOLS FOR RIGOROUS MODELLING; MOLECULAR CALCULATIONS WITH THE DENSITY FUNCTIONAL FORMALISM; BASIS SETS; THE COUPLED PAIR .APPROXIMATION; AUTHOR INDEX; SUBJECT INDEX
Record Nr. UNINA-9910144254503321
Chichester [West Sussex] ; ; New York, : Wiley, c1987
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Advances in Quantum Systems in Chemistry, Physics, and Biology [[electronic resource] ] : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas
Advances in Quantum Systems in Chemistry, Physics, and Biology [[electronic resource] ] : Selected Proceedings of QSCP-XXIII (Kruger Park, South Africa, September 2018) / / edited by Liliana Mammino, Davide Ceresoli, Jean Maruani, Erkki Brändas
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
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2020
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Applications of Quantum Dynamics in Chemistry [[electronic resource] /] / by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
Applications of Quantum Dynamics in Chemistry [[electronic resource] /] / by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
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
Gatti Fabien  
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions / / Tatyana Karabencheva-Christova
Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions / / Tatyana Karabencheva-Christova
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
Karabencheva-Christova Tatyana  
Amsterdam, [Netherlands] : , : Academic Press, , 2015
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions / / Tatyana Karabencheva-Christova
Combined quantum mechanical and molecular mechanical modelling of biomolecular interactions / / Tatyana Karabencheva-Christova
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
ISBN 0-12-802018-0
0-12-802003-2
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910797617803321
Karabencheva-Christova Tatyana  
Amsterdam, [Netherlands] : , : Academic Press, , 2015
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Computing the Optical Properties of Large Systems [[electronic resource] /] / by Tim Joachim Zuehlsdorff
Computing the Optical Properties of Large Systems [[electronic resource] /] / by Tim Joachim Zuehlsdorff
Autore Zuehlsdorff Tim Joachim
Edizione [1st ed. 2015.]
Pubbl/distr/stampa Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015
Descrizione fisica 1 online resource (196 p.)
Disciplina 541.28
Collana Springer Theses, Recognizing Outstanding Ph.D. Research
Soggetto topico Physics
Solid state physics
Atomic structure  
Molecular structure 
Numerical and Computational Physics, Simulation
Solid State Physics
Atomic/Molecular Structure and Spectra
ISBN 3-319-19770-3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Introduction -- Theoretical background: Prerequisites -- Approximations to the ground state -- Approximations to excited states -- The ONETEP code -- Linear-scaling TDDFT in ONETEP -- Linear-scaling TDDFT within the PAW formalism -- Subsystem TDDFT -- Large-scale applications -- Conclusion and future work.
Record Nr. UNINA-9910300420803321
Zuehlsdorff Tim Joachim  
Cham : , : Springer International Publishing : , : Imprint : Springer, , 2015
Materiale a stampa
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Density functional calculations : recent progresses of theory and application / / edited by Gang Yang
Density functional calculations : recent progresses of theory and application / / edited by Gang Yang
Pubbl/distr/stampa London, England : , : IntechOpen, , [2018]
Descrizione fisica 1 online resource (x, 262 pages) : illustrations
Disciplina 541.28
Soggetto topico Density functionals
ISBN 1-83881-327-6
1-78923-133-7
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Altri titoli varianti Density functional calculations
Record Nr. UNINA-9910317820303321
London, England : , : IntechOpen, , [2018]
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik
Density functional theory : recent advances, new perspectives and applications / / edited by Daniel Glossman-Mitnik
Pubbl/distr/stampa London, United Kingdom : , : IntechOpen, , [2022]
Descrizione fisica 1 online resource (330 pages) : illustrations
Disciplina 541.28
Soggetto topico Density functionals
ISBN 1-83969-846-2
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Altri titoli varianti Density Functional Theory
Record Nr. UNINA-9910586646103321
London, United Kingdom : , : IntechOpen, , [2022]
Materiale a stampa
Lo trovi qui: Univ. Federico II
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