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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
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| 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 | ||
| ||
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 | ||
| ||
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 |
| 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-9910830369303321 |
| 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 . II / / edited by K.P Lawley
| Ab initio methods in quantum chemistry . II / / 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 |
| 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-9910877712503321 |
| Chichester [West Sussex] ; ; New York, : Wiley, c1987 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Ab initio methods in quantum chemistry . Part I / / edited by K.P Lawley
| Ab initio methods in quantum chemistry . Part I / / 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 |
| 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-9910877200503321 |
| Chichester [West Sussex] ; ; New York, : Wiley, c1987 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Advances in Quantum Systems in Chemistry, Physics, and Biology : 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 : 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 / / by Fabien Gatti, Benjamin Lasorne, Hans-Dieter Meyer, André Nauts
| Applications of Quantum Dynamics in Chemistry / / 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 |
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Gatti Fabien
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| Cham : , : Springer International Publishing : , : Imprint : Springer, , 2017 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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Chemical applications of symmetry and group theory / / Rakshit Ameta, PhD, Suresh C. Ameta, PhD
| Chemical applications of symmetry and group theory / / Rakshit Ameta, PhD, Suresh C. Ameta, PhD |
| Autore | Ameta Rakshit |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Toronto : , : Apple Academic Press, , [2017] |
| Descrizione fisica | 1 online resource (392 pages) : illustrations |
| Disciplina |
541.01/5122
541.28 |
| Soggetto topico |
Chemistry, Physical and theoretical - Mathematics
Group theory Symmetry (Physics) |
| ISBN |
1-315-34194-8
1-315-36616-9 1-77188-399-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | 1. Symmetry -- 2. Point groups -- 3. Group theory -- 4. Matrices -- 5. Character tables -- 6. Hybridization -- 7. Molecular orbital theory -- 8. Molecular vibrations -- 9. Coordination compounds and others. |
| Record Nr. | UNINA-9910149368603321 |
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Ameta Rakshit
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| Toronto : , : Apple Academic Press, , [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 |
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Karabencheva-Christova Tatyana
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| Amsterdam, [Netherlands] : , : Academic Press, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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