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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 [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski |
| Pubbl/distr/stampa | Singapore, : World Scientific, c2003 |
| Descrizione fisica | 1 online resource (361 p.) |
| Disciplina | 540.151 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico |
Chemistry - Mathematics
Parallel computers |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-87676-3
9786611876760 981-256-436-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | PREFACE; CONTENTS; Chapter 1: Computational Modelling of the Solvent Effects on Molecular Properties; Chapter 2: Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters; Chapter 3: Ab Initio Calculations of the Intermolecular Nuclear Spin-Spin Coupling Constants; Chapter 4: Base Polyad Motifs in Nucleic Acids-Biological Significance, Occurrence in Three-Dimensional Experimental...; Chapter 5: Model Calculations of Radiation Induced Damage in DNA Constituents Using Density Functional Theory; Chapter 6: Excited States of Nucleic Acid Bases; INDEX |
| Record Nr. | UNINA-9910449870703321 |
| Singapore, : World Scientific, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski |
| Pubbl/distr/stampa | Singapore, : World Scientific, c2003 |
| Descrizione fisica | 1 online resource (361 p.) |
| Disciplina | 540.151 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico |
Chemistry - Mathematics
Parallel computers |
| ISBN |
1-281-87676-3
9786611876760 981-256-436-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | PREFACE; CONTENTS; Chapter 1: Computational Modelling of the Solvent Effects on Molecular Properties; Chapter 2: Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters; Chapter 3: Ab Initio Calculations of the Intermolecular Nuclear Spin-Spin Coupling Constants; Chapter 4: Base Polyad Motifs in Nucleic Acids-Biological Significance, Occurrence in Three-Dimensional Experimental...; Chapter 5: Model Calculations of Radiation Induced Damage in DNA Constituents Using Density Functional Theory; Chapter 6: Excited States of Nucleic Acid Bases; INDEX |
| Record Nr. | UNINA-9910783221203321 |
| Singapore, : World Scientific, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] . Volume 8 : reviews of current trends / / editor, Jerzy Leszczynski |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Singapore, : World Scientific, c2003 |
| Descrizione fisica | 1 online resource (361 p.) |
| Disciplina | 540.151 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Soggetto topico |
Chemistry - Mathematics
Parallel computers |
| ISBN |
1-281-87676-3
9786611876760 981-256-436-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | PREFACE; CONTENTS; Chapter 1: Computational Modelling of the Solvent Effects on Molecular Properties; Chapter 2: Electronic and Nonlinear Optical Properties of 2-Methyl-4-Nitroaniline Clusters; Chapter 3: Ab Initio Calculations of the Intermolecular Nuclear Spin-Spin Coupling Constants; Chapter 4: Base Polyad Motifs in Nucleic Acids-Biological Significance, Occurrence in Three-Dimensional Experimental...; Chapter 5: Model Calculations of Radiation Induced Damage in DNA Constituents Using Density Functional Theory; Chapter 6: Excited States of Nucleic Acid Bases; INDEX |
| Record Nr. | UNINA-9910821229503321 |
| Singapore, : World Scientific, c2003 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 6 / / editor, Jerzy Leszczynski
| Computational chemistry [[electronic resource] ] : reviews of current trends . Volume 6 / / editor, Jerzy Leszczynski |
| Pubbl/distr/stampa | Singapore ; ; Hong Kong, : World Scientific, c2001 |
| Descrizione fisica | 1 online resource (277 p.) |
| Disciplina | 541.2/8/0151 |
| Altri autori (Persone) | LeszczynskiJerzy <1949-> |
| Collana | Computational chemistry |
| Soggetto topico |
Chemistry - Mathematics
Chemistry, Analytic |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-281-95147-1
9786611951474 981-279-993-1 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS ; Preface ; Chapter 1: Relativistic Multireference Moller-Plesset Perturbation Theory ; Abstract ; 1.1 Introduction ; 1.2 Relativistic multireference Moller-Plesset perturbation theory ; 1.3 Computational ; 1.4 Relativistic MR-MP calculations on aluminumlike ions
Bibliography Chapter 2: 15 Years of Car-Parrinello Simulations in Physics Chemistry and Biology ; Abstract ; 1. Introduction ; 2. Principles of the Car-Parrinello Methods ; 3. Ab initio Molecular Dynamics Programs ; 4. Applications: The Past the Present and the Future ; 5. Outlook References Chapter 3: Methods of Combined Quantum/Classical (QM/MM) Modeling for Large Organometallic and Metallobiochemical Systems ; Abstract ; I. Introduction ; II. General Theoretical Background ; III. QM/MM Methods For Transition Metal Systems ; IV. Conclusions V. Acknowledgements References ; Chapter 4: A Review of Ab Initio Calculations on Proton Transfer in Zeolites ; Abstract ; Introduction ; Structure and Properties of Zeolites ; Experimental Methods and Evidence for Proton Transfer in Zeolites Applicability of Quantum Chemistry Methodology to the Investigation of Structural and Electronic Properties of Zeolite- Adsorbate Complexes Ab-initio Calculations of Properties of Zeolite-Adsorbate Adsorption Complexes ; Concluding Remarks ; References Chapter 5: Ionic Clusters with Weakly Interacting Components-Magic Numbers Rationalized by the Shell Structure |
| Record Nr. | UNINA-9910454388503321 |
| Singapore ; ; Hong Kong, : World Scientific, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
