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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 | ||
| ||
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] ] : 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-9910841785303321 |
|
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
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 | ||
| ||
Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami
| Computational chemistry : applications and new technologies / / edited by Ponnadurai Ramasami |
| Pubbl/distr/stampa | Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] |
| Descrizione fisica | 1 online resource (XIV, 260 p.) |
| Disciplina | 541.0285 |
| Soggetto topico |
Chemistry - Data processing
Computational chemistry |
| ISBN |
1-5231-5443-8
3-11-068204-4 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Frontmatter -- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) -- Contents -- Corresponding authors -- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations -- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering -- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study -- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study -- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells -- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 -- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes -- 8 Review of research of nanocomposites based on graphene quantum dots -- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine -- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea -- 11 Computational studies of biologically active alkaloids of plant origin: an overview -- 12 Investigating the biological actions of some Schiff bases using density functional theory study -- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models -- Index |
| Record Nr. | UNINA-9910554256303321 |
| Berlin, Germany ; ; Boston, Massachusetts : , : Walter de Gruyter GmbH, , [2021] | ||
| 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 |
|
Rogers Donald <1932->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2003 | ||
| 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 |
| 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-9910830549903321 |
|
Rogers Donald <1932->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2003 | ||
| 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 |
| 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-9910841069403321 |
|
Rogers Donald <1932->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computers & chemistry
| Computers & chemistry |
| Pubbl/distr/stampa | Oxford ; ; New York, : Pergamon, ©1976-©2002 |
| Descrizione fisica | 1 online resource |
| Disciplina | 542/.8 |
| Soggetto topico |
Chemistry - Data processing
Chemistry Computers Chimio-informatique Chimie Ordinateurs chemistry computers Chemie |
| Soggetto genere / forma |
Periodical
Periodicals. |
| ISSN | 1879-0763 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computers and chemistry |
| Record Nr. | UNISA-996215591603316 |
| Oxford ; ; New York, : Pergamon, ©1976-©2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. di Salerno | ||
| ||
Computers & chemistry
| Computers & chemistry |
| Pubbl/distr/stampa | Oxford ; ; New York, : Pergamon, ©1976-©2002 |
| Descrizione fisica | 1 online resource |
| Disciplina | 542/.8 |
| Soggetto topico |
Chemistry - Data processing
Chemistry Computers Chimio-informatique Chimie Ordinateurs chemistry computers Chemie |
| Soggetto genere / forma |
Periodical
Periodicals. |
| ISSN | 1879-0763 |
| Formato | Materiale a stampa |
| Livello bibliografico | Periodico |
| Lingua di pubblicazione | eng |
| Altri titoli varianti | Computers and chemistry |
| Record Nr. | UNINA-9910144511603321 |
| Oxford ; ; New York, : Pergamon, ©1976-©2002 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
