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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 / / Donald W. Rogers
| Computational chemistry using the PC / / 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 |
| 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-9910877493103321 |
|
Rogers Donald <1932->
|
||
| Hoboken, N.J., : Wiley-Interscience, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Heats of hydrogenation [[electronic resource] ] : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers
| Heats of hydrogenation [[electronic resource] ] : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers |
| Autore | Rogers Donald <1932-> |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2006 |
| Descrizione fisica | x, 222 p. : ill |
| Disciplina | 547/.23 |
| Soggetto topico |
Hydrogenation
Organic compounds - Thermal properties Thermochemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-37300-1
9786611373009 981-277-290-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Hydrogen Thermochemistry: Definition; History; Theory and Methodology; Accuracy; Applications; Details of Calorimeter Construction; Design Modifications; Experimental Results: Enthalpies of Hydrogenation; Computational Thermochemistry: Introduction to Computational Thermochemistry; Molecular Modeling; Additivity Methods; Molecular Mechanics; Molecular Orbital Calculations; Semiempirical Methods; Ab Initio Methods. |
| Record Nr. | UNINA-9910451673103321 |
|
Rogers Donald <1932->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Heats of hydrogenation [[electronic resource] ] : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers
| Heats of hydrogenation [[electronic resource] ] : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers |
| Autore | Rogers Donald <1932-> |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2006 |
| Descrizione fisica | x, 222 p. : ill |
| Disciplina | 547/.23 |
| Soggetto topico |
Hydrogenation
Organic compounds - Thermal properties Thermochemistry |
| ISBN |
1-281-37300-1
9786611373009 981-277-290-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Hydrogen Thermochemistry: Definition; History; Theory and Methodology; Accuracy; Applications; Details of Calorimeter Construction; Design Modifications; Experimental Results: Enthalpies of Hydrogenation; Computational Thermochemistry: Introduction to Computational Thermochemistry; Molecular Modeling; Additivity Methods; Molecular Mechanics; Molecular Orbital Calculations; Semiempirical Methods; Ab Initio Methods. |
| Record Nr. | UNINA-9910778262703321 |
|
Rogers Donald <1932->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Heats of hydrogenation : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers
| Heats of hydrogenation : experimental and computational hydrogen thermochemistry of organic compounds / / Donald W. Rogers |
| Autore | Rogers Donald <1932-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore ; ; Hackensack, NJ, : World Scientific, c2006 |
| Descrizione fisica | x, 222 p. : ill |
| Disciplina | 547/.23 |
| Soggetto topico |
Hydrogenation
Organic compounds - Thermal properties Thermochemistry |
| ISBN |
1-281-37300-1
9786611373009 981-277-290-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Hydrogen Thermochemistry: Definition; History; Theory and Methodology; Accuracy; Applications; Details of Calorimeter Construction; Design Modifications; Experimental Results: Enthalpies of Hydrogenation; Computational Thermochemistry: Introduction to Computational Thermochemistry; Molecular Modeling; Additivity Methods; Molecular Mechanics; Molecular Orbital Calculations; Semiempirical Methods; Ab Initio Methods. |
| Record Nr. | UNINA-9910813213803321 |
|
Rogers Donald <1932->
|
||
| Singapore ; ; Hackensack, NJ, : World Scientific, c2006 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||