top

  Info

  • Utilizzare la checkbox di selezione a fianco di ciascun documento per attivare le funzionalità di stampa, invio email, download nei formati disponibili del (i) record.

  Info

  • Utilizzare questo link per rimuovere la selezione effettuata.

Biblioteca

MARC Lista (tabellare)
Computational methods in lanthanide and actinide chemistry / / edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]
Computational methods in lanthanide and actinide chemistry / / edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]
Pubbl/distr/stampa Chichester, England : , : Wiley, , 2015
Descrizione fisica 1 online resource (495 p.)
Disciplina 546.41
Soggetto topico Rare earth metals
Actinide elements
Chemistry, Inorganic
Soggetto genere / forma Electronic books.
ISBN 1-118-68828-7
1-118-68830-9
1-118-68829-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Title Page; Copyright Page; Contents; Contributors; Preface; Chapter 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions; 1.1 Introduction; 1.2 Bound Rare Earth Anion States; 1.3 Lanthanide and Actinide Anion Survey; 1.3.1 Prior Results and Motivation for the Survey; 1.3.2 Techniques for Basis Set Construction and Analysis; 1.3.3 Discussion of Results; 1.4 Resonance and Photodetachment Cross Section of Anions; 1.4.1 The Configuration Interaction in the Continuum Formalism; 1.4.2 Calculation of the Final State Wavefunctions; Acknowledgments; References
Chapter 2 Study of Actinides by Relativistic Coupled Cluster Methods2.1 Introduction; 2.2 Methodology; 2.2.1 The Relativistic Hamiltonian; 2.2.2 Fock-Space Coupled Cluster Approach; 2.2.3 The Intermediate Hamiltonian CC method; 2.3 Applications to Actinides; 2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation; 2.3.2 Thorium and Eka-thorium: Different Level Structure; 2.3.3 Rn-like actinide ions; 2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103); 2.3.5 The Levels of U4+ and U5+: Dynamic Correlation and Breit Interaction
2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules2.4 Summary and Conclusion; References; Chapter 3 Relativistic All-Electron Approaches to the Study of f Element Chemistry; 3.1 Introduction; 3.2 Relativistic Hamiltonians; 3.2.1 General Aspects; 3.2.2 Four-Component Hamiltonians; 3.2.3 Two-Component Hamiltonians; 3.2.4 Numerical Example; 3.3 Choice of Basis Sets; 3.4 Electronic Structure Methods; 3.4.1 Coupled Cluster Approaches; 3.4.2 Multi-Reference Perturbation Theory; 3.4.3 (Time-Dependent) Density Functional Theory; 3.5 Conclusions and Outlook; Acknowledgments; References
Chapter 4 Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods4.1 Introduction; 4.2 Method of Calculation; 4.2.1 Quaternion Symmetry; 4.2.2 Basis Set and HFR/DC Method; 4.2.3 GOSCI and RASCI Methods; 4.3 Ground State; 4.3.1 CeO Ground State; 4.3.2 CeF Ground State; 4.3.3 Discussion of Bonding in CeO and CeF; 4.3.4 GdF Ground State; 4.3.5 Summary of the Chemical Bonds, of CeO, CeF, GdF; 4.4 Excited States; 4.4.1 CeO Excited States; 4.4.2 CeF Excited States; 4.4.3 GdF Excited States; 4.5 Conclusion; References
Chapter 5 The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements5.1 Introduction; 5.1.1 Treatment of Relativistic Effects; 5.1.2 Basis Sets; 5.2 Identifying and Incorporating Electron Correlation; 5.2.1 The Hartree Product Wavefunction; 5.2.2 Slater Determinants and Fermi Correlation; 5.2.3 Coulomb Correlation; 5.3 Configuration Interaction and the Multiconfigurational Wavefunction; 5.3.1 The Configuration Interaction Approach; 5.3.2 CI and the Dissociation of H2; 5.3.3 Static Correlation and Crystal Field Splitting
5.3.4 Size Inconsistency and Coupled Cluster Theory
Record Nr. UNINA-9910132450103321
Chichester, England : , : Wiley, , 2015
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational methods in lanthanide and actinide chemistry / / edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]
Computational methods in lanthanide and actinide chemistry / / edited by Michael Dolg ; contributors, Raymond Atta-Fynn [and forty others]
Pubbl/distr/stampa Chichester, England : , : Wiley, , 2015
Descrizione fisica 1 online resource (495 p.)
Disciplina 546.41
Soggetto topico Rare earth metals
Actinide elements
Chemistry, Inorganic
ISBN 1-118-68828-7
1-118-68830-9
1-118-68829-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Title Page; Copyright Page; Contents; Contributors; Preface; Chapter 1 Relativistic Configuration Interaction Calculations for Lanthanide and Actinide Anions; 1.1 Introduction; 1.2 Bound Rare Earth Anion States; 1.3 Lanthanide and Actinide Anion Survey; 1.3.1 Prior Results and Motivation for the Survey; 1.3.2 Techniques for Basis Set Construction and Analysis; 1.3.3 Discussion of Results; 1.4 Resonance and Photodetachment Cross Section of Anions; 1.4.1 The Configuration Interaction in the Continuum Formalism; 1.4.2 Calculation of the Final State Wavefunctions; Acknowledgments; References
Chapter 2 Study of Actinides by Relativistic Coupled Cluster Methods2.1 Introduction; 2.2 Methodology; 2.2.1 The Relativistic Hamiltonian; 2.2.2 Fock-Space Coupled Cluster Approach; 2.2.3 The Intermediate Hamiltonian CC method; 2.3 Applications to Actinides; 2.3.1 Actinium and Its Homologues: Interplay of Relativity and Correlation; 2.3.2 Thorium and Eka-thorium: Different Level Structure; 2.3.3 Rn-like actinide ions; 2.3.4 Electronic Spectrum of Superheavy Elements Nobelium (Z=102) and Lawrencium (Z=103); 2.3.5 The Levels of U4+ and U5+: Dynamic Correlation and Breit Interaction
2.3.6 Relativistic Coupled Cluster Approach to Actinide Molecules2.4 Summary and Conclusion; References; Chapter 3 Relativistic All-Electron Approaches to the Study of f Element Chemistry; 3.1 Introduction; 3.2 Relativistic Hamiltonians; 3.2.1 General Aspects; 3.2.2 Four-Component Hamiltonians; 3.2.3 Two-Component Hamiltonians; 3.2.4 Numerical Example; 3.3 Choice of Basis Sets; 3.4 Electronic Structure Methods; 3.4.1 Coupled Cluster Approaches; 3.4.2 Multi-Reference Perturbation Theory; 3.4.3 (Time-Dependent) Density Functional Theory; 3.5 Conclusions and Outlook; Acknowledgments; References
Chapter 4 Low-Lying Excited States of Lanthanide Diatomics Studied by Four-Component Relativistic Configuration Interaction Methods4.1 Introduction; 4.2 Method of Calculation; 4.2.1 Quaternion Symmetry; 4.2.2 Basis Set and HFR/DC Method; 4.2.3 GOSCI and RASCI Methods; 4.3 Ground State; 4.3.1 CeO Ground State; 4.3.2 CeF Ground State; 4.3.3 Discussion of Bonding in CeO and CeF; 4.3.4 GdF Ground State; 4.3.5 Summary of the Chemical Bonds, of CeO, CeF, GdF; 4.4 Excited States; 4.4.1 CeO Excited States; 4.4.2 CeF Excited States; 4.4.3 GdF Excited States; 4.5 Conclusion; References
Chapter 5 The Complete-Active-Space Self-Consistent-Field Approach and Its Application to Molecular Complexes of the f-Elements5.1 Introduction; 5.1.1 Treatment of Relativistic Effects; 5.1.2 Basis Sets; 5.2 Identifying and Incorporating Electron Correlation; 5.2.1 The Hartree Product Wavefunction; 5.2.2 Slater Determinants and Fermi Correlation; 5.2.3 Coulomb Correlation; 5.3 Configuration Interaction and the Multiconfigurational Wavefunction; 5.3.1 The Configuration Interaction Approach; 5.3.2 CI and the Dissociation of H2; 5.3.3 Static Correlation and Crystal Field Splitting
5.3.4 Size Inconsistency and Coupled Cluster Theory
Record Nr. UNINA-9910678279103321
Chichester, England : , : Wiley, , 2015
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Concise encyclopedia of self-propagating high-temperature synthesis : history, theory, technology, and products / / edited by Inna P. Borovinskaya [and five others]
Concise encyclopedia of self-propagating high-temperature synthesis : history, theory, technology, and products / / edited by Inna P. Borovinskaya [and five others]
Pubbl/distr/stampa Amsterdam, Netherlands : , : Elsevier, , 2017
Descrizione fisica 1 online resource (468 pages) : illustrations, tables
Disciplina 546
Soggetto topico Chemistry, Inorganic
Self-propagating high-temperature synthesis
ISBN 0-12-804188-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto Abbreviations / Alexander S. Mukasyan -- Abrasives / Valentina K. Prokudina -- Acoustic effects during SHS / Yury M. Maksimov, Ramil M. Gabbasov, Boris B. Khina, Evgeny A. Levashov.
Record Nr. UNINA-9910583393303321
Amsterdam, Netherlands : , : Elsevier, , 2017
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Crystal structure transformations in inorganic sulfates, phosphates, perchlorates, and chromates [[electronic resource] /] / C.N.R. Rao and B. Prakash
Crystal structure transformations in inorganic sulfates, phosphates, perchlorates, and chromates [[electronic resource] /] / C.N.R. Rao and B. Prakash
Autore Rao C. N. R (Chintamani Nagesa Ramachandra), <1934->
Pubbl/distr/stampa Washington, [D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , 1975
Descrizione fisica v, 28 pages ; ; 26 cm
Altri autori (Persone) PrakashB
Collana NSRDS-NBS
Soggetto topico Crystals
Phase rule and equilibrium
Chemistry, Inorganic
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910697867703321
Rao C. N. R (Chintamani Nagesa Ramachandra), <1934->  
Washington, [D.C.] : , : U.S. Dept. of Commerce, National Bureau of Standards, , 1975
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Autore Lippard Stephen J
Pubbl/distr/stampa New York, : Wiley, c1973
Descrizione fisica 1 online resource (466 p.)
Disciplina 546
546.082
Collana Progress in inorganic chemistry
Soggetto topico Bioinorganic chemistry
Chemistry, Inorganic
Soggetto genere / forma Electronic books.
ISBN 1-282-30630-8
9786612306303
0-470-16619-3
0-470-16669-X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CURRENT RESEARCH TOPICS IN BIOINORGANIC CHEMISTRY; Introduction; Contents; Metalloprotein Redox Reactions; The Chemistry of Vitamin B12 and Related Inorganic Model Systems; Alkali Metal Ion Transport and Biochemical Activity; Lanthanide Ions as Nuclear Magnetic Resonance Chemical Shift Probes in Biological Systems; Author Index; Subject Index; Cumulative Index, Volumes 1-18
Record Nr. UNINA-9910144311203321
Lippard Stephen J  
New York, : Wiley, c1973
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Autore Lippard Stephen J
Pubbl/distr/stampa New York, : Wiley, c1973
Descrizione fisica 1 online resource (466 p.)
Disciplina 546
546.082
Collana Progress in inorganic chemistry
Soggetto topico Bioinorganic chemistry
Chemistry, Inorganic
ISBN 1-282-30630-8
9786612306303
0-470-16619-3
0-470-16669-X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CURRENT RESEARCH TOPICS IN BIOINORGANIC CHEMISTRY; Introduction; Contents; Metalloprotein Redox Reactions; The Chemistry of Vitamin B12 and Related Inorganic Model Systems; Alkali Metal Ion Transport and Biochemical Activity; Lanthanide Ions as Nuclear Magnetic Resonance Chemical Shift Probes in Biological Systems; Author Index; Subject Index; Cumulative Index, Volumes 1-18
Record Nr. UNINA-9910643978803321
Lippard Stephen J  
New York, : Wiley, c1973
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Autore Lippard Stephen J
Pubbl/distr/stampa New York, : Wiley, c1973
Descrizione fisica 1 online resource (466 p.)
Disciplina 546
546.082
Collana Progress in inorganic chemistry
Soggetto topico Bioinorganic chemistry
Chemistry, Inorganic
ISBN 1-282-30630-8
9786612306303
0-470-16619-3
0-470-16669-X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CURRENT RESEARCH TOPICS IN BIOINORGANIC CHEMISTRY; Introduction; Contents; Metalloprotein Redox Reactions; The Chemistry of Vitamin B12 and Related Inorganic Model Systems; Alkali Metal Ion Transport and Biochemical Activity; Lanthanide Ions as Nuclear Magnetic Resonance Chemical Shift Probes in Biological Systems; Author Index; Subject Index; Cumulative Index, Volumes 1-18
Record Nr. UNINA-9910830455303321
Lippard Stephen J  
New York, : Wiley, c1973
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Current research topics in bioinorganic chemistry [[electronic resource] /] / edited by Stephen J. Lippard
Autore Lippard Stephen J
Pubbl/distr/stampa New York, : Wiley, c1973
Descrizione fisica 1 online resource (466 p.)
Disciplina 546
546.082
Collana Progress in inorganic chemistry
Soggetto topico Bioinorganic chemistry
Chemistry, Inorganic
ISBN 1-282-30630-8
9786612306303
0-470-16619-3
0-470-16669-X
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CURRENT RESEARCH TOPICS IN BIOINORGANIC CHEMISTRY; Introduction; Contents; Metalloprotein Redox Reactions; The Chemistry of Vitamin B12 and Related Inorganic Model Systems; Alkali Metal Ion Transport and Biochemical Activity; Lanthanide Ions as Nuclear Magnetic Resonance Chemical Shift Probes in Biological Systems; Author Index; Subject Index; Cumulative Index, Volumes 1-18
Record Nr. UNINA-9910840745803321
Lippard Stephen J  
New York, : Wiley, c1973
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Dalton : an international journal of inorganic chemistry
Dalton : an international journal of inorganic chemistry
Pubbl/distr/stampa Cambridge, UK, : Royal Society of Chemistry, ©2000-©2002
Descrizione fisica 1 online resource
Disciplina 540
Soggetto topico Chemistry, Inorganic
Chemistry, Physical and theoretical
Chimie inorganique
Chimie physique et théorique
Anorganische chemie
Soggetto genere / forma Periodicals.
ISSN 2050-8220
Formato Materiale a stampa
Livello bibliografico Periodico
Lingua di pubblicazione eng
Altri titoli varianti Dalton transactions
Journal of the Chemical Society
Record Nr. UNINA-9910135258203321
Cambridge, UK, : Royal Society of Chemistry, ©2000-©2002
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Dalton Transactions : an international journal of inorganic chemistry / / RSoC
Dalton Transactions : an international journal of inorganic chemistry / / RSoC
Pubbl/distr/stampa Cambridge, UK : , : Royal Society of Chemistry, , ©2003-
Descrizione fisica 1 online resource
Soggetto topico Chemistry, Inorganic
Chemistry, Physical and theoretical
Chimie inorganique
Chimie physique et théorique
Anorganische chemie
Soggetto genere / forma Periodical
Periodicals.
ISSN 1477-9234
Formato Materiale a stampa
Livello bibliografico Periodico
Lingua di pubblicazione eng
Altri titoli varianti Dalton trans.
Dalton Transactions
Record Nr. UNISA-996249644603316
Cambridge, UK : , : Royal Society of Chemistry, , ©2003-
Materiale a stampa
Lo trovi qui: Univ. di Salerno
Opac: Controlla la disponibilità qui