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Chemometrics and cheminformatics in aquatic toxicology / / edited by Kunal Roy
| Chemometrics and cheminformatics in aquatic toxicology / / edited by Kunal Roy |
| Pubbl/distr/stampa | Hoboken, New Jersey ; ; Chichester, England : , : Wiley, , [2022] |
| Descrizione fisica | 1 online resource (595 pages) |
| Disciplina | 542.85 |
| Soggetto topico |
Cheminformatics
Chemometrics Water quality - Mathematical models |
| ISBN |
1-119-68164-2
1-119-68139-1 1-119-68160-X |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Water quality and contaminants of emerging concern (CECs) / Antonio Juan García-Fernández, Silvia Espín, Pilar Gómez-Ramírez, Pablo Sánchez-Virosta, Isabel Navas -- The effects of contaminants of emerging concern on water quality / Heiko L. Schoenfuss -- Chemometrics : multivariate statistical analysis of analytical chemical and biomolecular data / Richard Brereton -- Chemometrics and cheminformatics--an introduction / Chanin Nantasenamat -- An introduction to some basic chemometric tools / Lennart Eriksson, Erik Johansson, Johan Trygg -- From data to models : mining experimental values with machine learning tools / G. Gini, E. Benfenati -- Machine learning approaches in computational toxicology studies / Pravin Ambure, Stephen Jones Barigye, Rafael Gozalbes -- Counter-propagation neural networks for modelling and read across in aquatic (fish) toxicity / Marjan Vracko, Viktor Drgan -- Aiming high versus aiming all : aquatic toxicology and QSAR multitarget models / Ana S. Moura and M. Natalia D.S. Cordeiro -- Chemometric approaches to evaluate interspecies relationships and extrapolation in aquatic toxicity / S. Raimondo, C.M. Lavelle, M.G. Barron -- The QSAR paradigm to explore and predict aquatic toxicity / Fotios Tsopelas, Anna Tsantili-Kakoulidou -- Application of cheminformatics to model fish toxicity / Sorin Avram, Simona Funar-Timofei, Gheorghe Ilia -- Chemometric modeling of algal and daphnia toxicity / Luminita Crisan, Ana Borota, Alina Bora, Simona Funar-Timofei, Gheorghe Ilia -- Chemometric modeling of algal toxicity / Gülçin Tuğcu, Serli Önlü, M.T. Sacan -- Chemometric modelling of daphnia toxicity / Amit Kumar Halder and M. Natalia D.S. Cordeiro -- Chemometric modeling of Daphnia toxicity : quantum-mechanical insights / Reenu and Vikas -- Chemometric modeling of toxicity of chemicals to tadpoles / Kabiruddin Khan and Kunal Roy -- Chemometric modeling of chemical toxicity to marine bacteria / Kabiruddin Khan and Kunal Roy -- Chemometric modeling of pesticide aquatic toxicity / Alina Bora, Simona Funar-Timofei -- Contribution of chemometric modeling to chemical risks assessment for aquatic plants : state of the art / Mabrouk Hamadache, Abdeltif Amrane , Othmane Benkortbi, Salah Hanini -- Application of 3D QSAR approaches to classification and prediction of aquatic toxicity / S. Lee, M.G. Barron -- Aquatic ecotoxicity QSAR methods for cationic polymers / Hans Sanderson, Pathan Mohsin Khan, Supratik Kar, Kunal Roy, Anna Magdalene Brun Hansen, Kristin Connors, Scott Belanger -- In silico platforms for predictive ecotoxicology : from machine learning to deep learning / Yong Oh Lee, Baeckkyoung Sung -- The use and evolution of web tools for aquatic toxicology studies / Renata Priscila Costa Barros, Luana de Morais e Silva, Natalia Ferreira de Sousa, Luciana Scotti, Marcus Tullius Scotti -- The tools for aquatic toxicology within the VEGAHUB system / A. Lombarodo, D. Baderna, E. Benfenati -- Aquatic toxicology databases / Supratik Kar, Kerzy Leszczynski -- Computational tools for the assessment and substitution of biocidal active substances of ecotoxicological concern : the COMBASE project / María Blázquez, Oscar Andreu-Sánchez, Arantxa Ballesteros, María Luisa Fernández-Cruz, Carlos Fito, Sergi Gómez-Ganau, Rafael Gozalbes, David Hernández-Moreno, Anna Lombardo, Marco Marzo, Irati Ranero, Emilio Benfenati -- Image analysis and deep learning web services for nanoinformatics / Anastasios G. Papadiamantis, Antreas Afantitis, Andreas Tsoumanis, Pantelis Karatzas, Philip Doganis, Dimitra-Danai Varsou, Haralambos Sarimveis, Laura-Jayne A. Ellis, Eugenia Valsami-Jones, Iseult Lynch, Georgia Melagraki. |
| Record Nr. | UNINA-9910677958203321 |
| Hoboken, New Jersey ; ; Chichester, England : , : Wiley, , [2022] | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 | ||
| ||
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 | ||
| ||
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 | ||
| ||
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 | ||
| ||
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 |
| Edizione | [1st ed.] |
| 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-9910818659603321 |
| Singapore ; ; River Edge, N.J., : World Scientific, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski |
| Pubbl/distr/stampa | Hackensack, N.J., : World Scientific, 2005 |
| Descrizione fisica | 1 online resource (258 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico | Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-89704-3
9786611897048 981-270-130-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; CONTENTS; Chapter 1: Molecular Electronics with Gaussian98/03; Chapter 2: Molecular Dynamics Simulations of Single Molecule Atomic Force Microscope Experiments; Chapter 3: Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell; Chapter 4: Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods
Chapter 5: Modelling of Anisotropic Exchange Coupling in Rare-Earth -Transition-Metal Pairs: Applications to Yb3+-Mn2+ and Yb3+-Cr3+ Halide Clusters and Implications to the Light Up-ConversionChapter 6: Is a Dihydrogen Bond a Unique Phenomenon?; INDEX; CONTENT INDEX |
| Record Nr. | UNINA-9910451347603321 |
| Hackensack, N.J., : World Scientific, 2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski |
| Pubbl/distr/stampa | Hackensack, N.J., : World Scientific, 2005 |
| Descrizione fisica | 1 online resource (258 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico | Chemistry - Mathematics |
| ISBN |
1-281-89704-3
9786611897048 981-270-130-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; CONTENTS; Chapter 1: Molecular Electronics with Gaussian98/03; Chapter 2: Molecular Dynamics Simulations of Single Molecule Atomic Force Microscope Experiments; Chapter 3: Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell; Chapter 4: Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods
Chapter 5: Modelling of Anisotropic Exchange Coupling in Rare-Earth -Transition-Metal Pairs: Applications to Yb3+-Mn2+ and Yb3+-Cr3+ Halide Clusters and Implications to the Light Up-ConversionChapter 6: Is a Dihydrogen Bond a Unique Phenomenon?; INDEX; CONTENT INDEX |
| Record Nr. | UNINA-9910783917703321 |
| Hackensack, N.J., : World Scientific, 2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski
| Computational chemistry : reviews of current trends. Vol. 9 / / editor, Jerzy Leszczynski |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hackensack, N.J., : World Scientific, 2005 |
| Descrizione fisica | 1 online resource (258 p.) |
| Disciplina | 542.85 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico | Chemistry - Mathematics |
| ISBN |
1-281-89704-3
9786611897048 981-270-130-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
PREFACE; CONTENTS; Chapter 1: Molecular Electronics with Gaussian98/03; Chapter 2: Molecular Dynamics Simulations of Single Molecule Atomic Force Microscope Experiments; Chapter 3: Molecular Dynamics Simulations of a Molecular Electronics Device: The NanoCell; Chapter 4: Computation of Excited State Potential Energy Surfaces via Linear Response Theories Based on State Specific Multi-Reference Coupled Electron-Pair Approximation Like Methods
Chapter 5: Modelling of Anisotropic Exchange Coupling in Rare-Earth -Transition-Metal Pairs: Applications to Yb3+-Mn2+ and Yb3+-Cr3+ Halide Clusters and Implications to the Light Up-ConversionChapter 6: Is a Dihydrogen Bond a Unique Phenomenon?; INDEX; CONTENT INDEX |
| Record Nr. | UNINA-9910828691603321 |
| Hackensack, N.J., : World Scientific, 2005 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry using the PC [[electronic resource] /] / Donald W. Rogers
| Computational chemistry using the PC [[electronic resource] /] / Donald W. Rogers |
| Autore | Rogers Donald <1932-> |
| Edizione | [3rd ed.] |
| Pubbl/distr/stampa | Hoboken, N.J., : Wiley-Interscience, c2003 |
| Descrizione fisica | 1 online resource (371 p.) |
| Disciplina |
541.2/2/02855365
541.2202855365 542.85 |
| Soggetto topico |
Chemistry - Data processing
Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-34472-5
9786610344727 0-470-23664-7 0-471-47491-6 0-471-47490-8 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
Computational Chemistry Using the PC Third Edition; Contents; Preface to the Third Edition; Preface to the Second Edition; Preface to the First Edition; Chapter 1. Iterative Methods; Iterative Methods; An Iterative Algorithm; Blackbody Radiation; Radiation Density; Wien's Law; The Planck Radiation Law; COMPUTER PROJECT 1-1 | Wien's Law; COMPUTER PROJECT 1-2 | Roots of the Secular Determinant; The Newton-Raphson Method; Problems; Numerical Integration; Simpson's Rule; Efficiency and Machine Considerations; Elements of Single-Variable Statistics; The Gaussian Distribution
COMPUTER PROJECT 1-3 | Medical StatisticsMolecular Speeds; COMPUTER PROJECT 1-4 | Maxwell-Boltzmann Distribution Laws; COMPUTER PROJECT 1-5 | Elementary Quantum Mechanics; COMPUTER PROJECT 1-6 | Numerical Integration of Experimental Data Sets; Problems; Chapter 2. Applications of Matrix Algebra; Matrix Addition; Matrix Multiplication; Division of Matrices; Powers and Roots of Matrices; Matrix Polynomials; The Least Equation; Importance of Rank; Importance of the Least Equation; Special Matrices; The Transformation Matrix; Complex Matrices; What's Going On Here?; Problems Linear Nonhomogeneous Simultaneous EquationsAlgorithms; Matrix Inversion and Diagonalization; COMPUTER PROJECT 2-1 | Simultaneous Spectrophotometric Analysis; COMPUTER PROJECT 2-2 | Gauss-Seidel Iteration: Mass Spectroscopy; COMPUTER PROJECT 2-3 | Bond Enthalpies of Hydrocarbons; Problems; Chapter 3. Curve Fitting; Information Loss; The Method of Least Squares; Least Squares Minimization; Linear Functions Passing Through the Origin; Linear Functions Not Passing Through the Origin; Quadratic Functions; Polynomials of Higher Degree; Statistical Criteria for Curve Fitting Reliability of Fitted ParametersCOMPUTER PROJECT 3-1 | Linear Curve Fitting: KF Solvation; COMPUTER PROJECT 3-2 | The Boltzmann Constant; COMPUTER PROJECT 3-3 | The Ionization Energy of Hydrogen; Reliability of Fitted Polynomial Parameters; COMPUTER PROJECT 3-4 | The Partial Molal Volume of ZnCl(2); Problems; Multivariate Least Squares Analysis; Error Analysis; COMPUTER PROJECT 3-5 | Calibration Surfaces Not Passing Through the Origin; COMPUTER PROJECT 3-6 | Bond Energies of Hydrocarbons; COMPUTER PROJECT 3-7 | Expanding the Basis Set; Problems; Chapter 4. Molecular Mechanics: Basic Theory The Harmonic OscillatorThe Two-Mass Problem; Polyatomic Molecules; Molecular Mechanics; Ethylene: A Trial Run; The Geo File; The Output File; TINKER; COMPUTER PROJECT 4-1 | The Geometry of Small Molecules; The GUI Interface; Parameterization; The Energy Equation; Sums in the Energy Equation: Modes of Motion; COMPUTER PROJECT 4-2 | The MM3 Parameter Set; COMPUTER PROJECT 4-3 | The Butane Conformational Mix; Cross Terms; Problems; Chapter 5. Molecular Mechanics II: Applications; Coupling; Normal Coordinates; Normal Modes of Motion; An Introduction to Matrix Formalism for Two Masses The Hessian Matrix |
| Record Nr. | UNINA-9910143330403321 |
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Rogers Donald <1932->
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| Hoboken, N.J., : Wiley-Interscience, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
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