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Biblioteca

MARC Lista (tabellare)
Chemometrics : methods, applications, and new research / / Aderval S. Luna, editor
Chemometrics : methods, applications, and new research / / Aderval S. Luna, editor
Pubbl/distr/stampa New York : , : Nova Publishers, , 2017
Descrizione fisica 1 online resource (247 pages) : illustrations (some color)
Disciplina 543.01/5195
Collana Analytical Chemistry and Microchemistry
Soggetto topico Chemometrics
Chemistry - Mathematics
Analytical chemistry
ISBN 1-5361-0527-9
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNINA-9910155231203321
New York : , : Nova Publishers, , 2017
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Chemometrics : statistics and computer application in analytical chemistry / / Matthias Otto
Chemometrics : statistics and computer application in analytical chemistry / / Matthias Otto
Edizione [3rd ed]
Pubbl/distr/stampa Weinheim, : Wiley-VCH, c2017
Descrizione fisica 1 online resource (396 p.)
Disciplina 543/.007/27
Soggetto topico Chemistry - Mathematics
Chemistry - Statistical methods
ISBN 9781523115310
1523115319
9783527699384
3527699384
9783527699360
3527699368
9783527699377
3527699376
Classificazione 433
543.015195
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto What is Chemometrics? -- Basic Statistics -- Signal Processing and Time Series Analysis -- Optimization and Experimental Design -- Pattern Recognition and Classification -- Modeling -- Analytical Databases -- Knowledge Processing and Soft Computing -- Quality Assurance and Good Laboratory Practice.
Record Nr. UNINA-9911007104403321
Weinheim, : Wiley-VCH, c2017
Materiale a stampa
Lo trovi qui: Univ. Federico II
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Coding theory and algebraic geometry [e-book] : proceedings of the international workshop held in Luminy, France, june 17-21, 1991 / edited by Henning Stichtenoth, Michael A. Tsfasman
Coding theory and algebraic geometry [e-book] : proceedings of the international workshop held in Luminy, France, june 17-21, 1991 / edited by Henning Stichtenoth, Michael A. Tsfasman
Pubbl/distr/stampa Berlin : Springer, 1992
Descrizione fisica 1 online resource (viii, 232 p.)
Disciplina 516.35
Altri autori (Persone) Stichtenoth, Henning
Tsfasman, Michael A.
Collana Lecture Notes in Mathematics, 0075-8434 ; 1518
Soggetto topico Mathematics
Chemistry - Mathematics
Geometry, algebraic
Number theory
ISBN 9783540472674
Classificazione AMS 14-06
Formato Risorse elettroniche
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNISALENTO-991002238219707536
Berlin : Springer, 1992
Risorse elettroniche
Lo trovi qui: Univ. del Salento
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Computational characterisation of gold nanocluster structures / / Andrew James Logsdail
Computational characterisation of gold nanocluster structures / / Andrew James Logsdail
Autore Logsdail Andrew James
Edizione [1st ed. 2013.]
Pubbl/distr/stampa Cham [Switzerland] : , : Springer, , 2013
Descrizione fisica 1 online resource (xvi, 209 pages) : illustrations (some color)
Disciplina 541.2
Collana Springer Theses, Recognizing Outstanding Ph.D. Research
Soggetto topico Gold alloys - Structure
Chemistry - Mathematics
Nanoparticles
ISBN 3-319-01493-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto From the Contents: Calculating the Structural Preference of High Symmetry Clusters for PdN, AuN, and (PdAu)N -- Method Development for comparing Scanning Transmission Electron Microscope Images to Theoretical Structures -- A First-Principles Study of the Soft-landing of Au16 on Graphite.
Record Nr. UNINA-9910437804303321
Logsdail Andrew James  
Cham [Switzerland] : , : Springer, , 2013
Materiale a stampa
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Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
Autore Young David C. <1964->
Pubbl/distr/stampa New York, : Wiley, c2001
Descrizione fisica 1 online resource (408 p.)
Disciplina 542.85
542/.85
Soggetto topico Chemistry - Computer simulation
Chemistry - Data processing
Chemistry - Mathematics
Soggetto genere / forma Electronic books.
ISBN 1-280-54168-7
9786610541683
0-470-88008-2
0-471-45843-0
0-471-22065-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields
6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule
9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules
12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography
14. The Importance of Symmetry
Record Nr. UNINA-9910143194903321
Young David C. <1964->  
New York, : Wiley, c2001
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
Autore Young David C. <1964->
Pubbl/distr/stampa New York, : Wiley, c2001
Descrizione fisica 1 online resource (408 p.)
Disciplina 542.85
542/.85
Soggetto topico Chemistry - Computer simulation
Chemistry - Data processing
Chemistry - Mathematics
ISBN 1-280-54168-7
9786610541683
0-470-88008-2
0-471-45843-0
0-471-22065-5
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields
6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule
9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules
12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography
14. The Importance of Symmetry
Record Nr. UNINA-9910830176203321
Young David C. <1964->  
New York, : Wiley, c2001
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry : a practical guide for applying techniques to real-world problems / / David C. Young
Computational chemistry : a practical guide for applying techniques to real-world problems / / David C. Young
Autore Young David C. <1964->
Pubbl/distr/stampa New York, : Wiley, c2001
Descrizione fisica 1 online resource (408 p.)
Disciplina 542/.85
Soggetto topico Chemistry - Computer simulation
Chemistry - Data processing
Chemistry - Mathematics
ISBN 9786610541683
9781280541681
1280541687
9780470880081
0470880082
9780471458432
0471458430
9780471220657
0471220655
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields
6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule
9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules
12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography
14. The Importance of Symmetry
Record Nr. UNINA-9911019196703321
Young David C. <1964->  
New York, : Wiley, c2001
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young
Computational chemistry : a practical guide for applying techniques to real world problems / David C. Young
Autore Young, David C.
Pubbl/distr/stampa New York : Wiley, c2001
Descrizione fisica xxiv, 381 p. : ill. ; 25 cm
Disciplina 542/.85
Soggetto topico Chemistry - Mathematics
Chemistry - Data processing
Chemistry - Computer simulation
ISBN 9780471333685
Classificazione LC QD39.3.M3
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Record Nr. UNISALENTO-991003805519707536
Young, David C.  
New York : Wiley, c2001
Materiale a stampa
Lo trovi qui: Univ. del Salento
Opac: Controlla la disponibilità qui
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 10 / / editor, Jerzy Leszczynski
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 10 / / editor, Jerzy Leszczynski
Pubbl/distr/stampa Singapore ; ; River Edge, N.J., : World Scientific, c2006
Descrizione fisica 1 online resource (345 p.)
Disciplina 542.85
Altri autori (Persone) LeszczynskiJerzy <1949->
Collana Computational chemistry
Soggetto topico Atmospheric chemistry
Chemistry - Mathematics
Soggetto genere / forma Electronic books.
ISBN 1-281-37893-3
9786611378936
981-277-387-8
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CONTENTS ; Preface ; 1 One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems ; 1 Introduction ; 2 The formalism ; 3 Approximating the unknown components of the =8 functional
4 Extension - Localized excited states in condensed matter 5 Numerical implementation ; 6 Applications ; 7 Concluding remarks ; Appendix A Functional derivatives: Generalized Gradient Approximation ; Appendix B The exchange-correlation functional in Local Density Approximation
Appendix C Open-shell systems References ; 2 Density-Functional Based Investigation of Molecular Magnets ; 1 Exchange and Spin-Orbit Coupling in Molecules ; 2 Molecular Magnets ; 3 DFT: Theoretical and Computational Framework ; 4 Predicting Magnetic Properties of Molecules and Clusters
5 Electronic Structure of the Fe8 Molecular Magnet 6 Mn12-Acetate and Its Derivatives ; 7 The Mn4 Monomer and Dimer ; 8 The Co4 Molecular Magnet ; 9 Exchange Coupling in Molecular Magnets ; 10 Summary ; References
3 Vibrational Spectra by Electron Impact: Theoretical Models for Intensities 1 Introduction ; 2 Static-exchange approximation ; 3 Discrete Momentum Representation (DMR) of the Lippmann-Schwinger equation ; 4 Electron energy loss spectrum of propane ; 5 Assessment of the DMR method
6 General remarks on ab initio calculations of vibrationally inelastic electron scattering
Record Nr. UNINA-9910458101003321
Singapore ; ; River Edge, N.J., : World Scientific, c2006
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 10 / / editor, Jerzy Leszczynski
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 10 / / editor, Jerzy Leszczynski
Pubbl/distr/stampa Singapore ; ; River Edge, N.J., : World Scientific, c2006
Descrizione fisica 1 online resource (345 p.)
Disciplina 542.85
Altri autori (Persone) LeszczynskiJerzy <1949->
Collana Computational chemistry
Soggetto topico Atmospheric chemistry
Chemistry - Mathematics
ISBN 1-281-37893-3
9786611378936
981-277-387-8
Formato Materiale a stampa
Livello bibliografico Monografia
Lingua di pubblicazione eng
Nota di contenuto CONTENTS ; Preface ; 1 One-Electron Equations for Embedded Electron Density: Challenge for Theory and Practical Payoffs in Multi-Level Modelling of Complex Polyatomic Systems ; 1 Introduction ; 2 The formalism ; 3 Approximating the unknown components of the =8 functional
4 Extension - Localized excited states in condensed matter 5 Numerical implementation ; 6 Applications ; 7 Concluding remarks ; Appendix A Functional derivatives: Generalized Gradient Approximation ; Appendix B The exchange-correlation functional in Local Density Approximation
Appendix C Open-shell systems References ; 2 Density-Functional Based Investigation of Molecular Magnets ; 1 Exchange and Spin-Orbit Coupling in Molecules ; 2 Molecular Magnets ; 3 DFT: Theoretical and Computational Framework ; 4 Predicting Magnetic Properties of Molecules and Clusters
5 Electronic Structure of the Fe8 Molecular Magnet 6 Mn12-Acetate and Its Derivatives ; 7 The Mn4 Monomer and Dimer ; 8 The Co4 Molecular Magnet ; 9 Exchange Coupling in Molecular Magnets ; 10 Summary ; References
3 Vibrational Spectra by Electron Impact: Theoretical Models for Intensities 1 Introduction ; 2 Static-exchange approximation ; 3 Discrete Momentum Representation (DMR) of the Lippmann-Schwinger equation ; 4 Electron energy loss spectrum of propane ; 5 Assessment of the DMR method
6 General remarks on ab initio calculations of vibrationally inelastic electron scattering
Record Nr. UNINA-9910784890003321
Singapore ; ; River Edge, N.J., : World Scientific, c2006
Materiale a stampa
Lo trovi qui: Univ. Federico II
Opac: Controlla la disponibilità qui