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Applications of Density Functional Theory to Biological and Bioinorganic Chemistry / / edited by Mihai V. Putz, D Michael P Mingos
| Applications of Density Functional Theory to Biological and Bioinorganic Chemistry / / edited by Mihai V. Putz, D Michael P Mingos |
| Edizione | [1st ed. 2013.] |
| Pubbl/distr/stampa | Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 |
| Descrizione fisica | 1 online resource (XII, 236 p. 107 illus., 41 illus. in color.) |
| Disciplina | 546 |
| Collana | Structure and Bonding |
| Soggetto topico |
Chemistry, Inorganic
Inorganic Chemistry |
| ISBN | 3-642-32750-8 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Recent progress in density functional methodology for biomolecular modeling / Dennis R. Salahub, Aurélien de la Lande, Annick Goursot, Rui Zhang, and Yue Zhang -- Density functional theory and molecular interactions: dispersion interactions / Eugene S. Kryachko -- Redox activation of small molecules at biological metal centers / Radu Silaghi-Dumitrescu -- The bond analysis techniques (ELF and maximum probability domains) application to a family of models relevant to bio-inorganic chemistry / Mauro Causà, Maddalena D'Amore, Carmine Garzillo, Franceso Gentile, and Andreas Savin -- Biological activity and toxicity: a conceptual DFT approach / Arindam Chakraborty, Sudip Pan, and Pratim K. Chattaraj -- DFT chemical reactivity driven by biological activity: applications for the toxicological fate of chlorinated PAHs / Mihai V. Putz, Ana-Maria Putz. |
| Record Nr. | UNINA-9910437820603321 |
| Berlin, Heidelberg : , : Springer Berlin Heidelberg : , : Imprint : Springer, , 2013 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Exotic Properties of Carbon Nanomatter : Advances in Physics and Chemistry / / edited by Mihai V. Putz, Ottorino Ori
| Exotic Properties of Carbon Nanomatter : Advances in Physics and Chemistry / / edited by Mihai V. Putz, Ottorino Ori |
| Edizione | [1st ed. 2015.] |
| Pubbl/distr/stampa | Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2015 |
| Descrizione fisica | 1 online resource (400 p.) |
| Disciplina | 547 |
| Collana | Carbon Materials: Chemistry and Physics |
| Soggetto topico |
Chemistry, Physical and theoretical
Mathematical physics Nanotechnology Theoretical and Computational Chemistry Theoretical, Mathematical and Computational Physics |
| ISBN | 94-017-9567-3 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto | Ode to the Chemical Element Carbon -- Origami: Self Organizing Polyhexagonal Carbon Structures for Formation of Fullerenes, Nanotubes and Other Carbon Structures -- Collective Excitations in Monolayer Graphene on Metals: Phonons and Plasmons -- Understanding the Exohedral Functionalization of Endohedral Metallofullerenes -- Cubic Silicon Carbide Nanowires -- Geometry and Topology of Nanotubes and Nanotori -- The First and Second Zagreb Indices of Several Interesting Classes of Chemical Graphs and Nanostructures -- Exotic Allotropes of Carbon -- Web-Based Computational Tools Used in Protein Surface Analysis and Characterization. Applications for Protein-Protein and Protein-Ligand Interactions -- Bondonic Chemistry: Physical Origins and Entanglement Prospects -- Bondonic Chemistry: Non-Classical Implications on Classical Carbon Systems -- Bondonic Chemistry: Consecrating Silanes As Metallic Precursors for Silicenes Materials -- Bondonic Chemistry: Predicting Ionic Liquids (II) Bondons by Raman-Ir Spectra -- Electric Field Effects on Graphene Materials. |
| Record Nr. | UNINA-9910298609403321 |
| Dordrecht : , : Springer Netherlands : , : Imprint : Springer, , 2015 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz
| Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz |
| Pubbl/distr/stampa | Hauppauge, N.Y., : Nova Science Publishers, c2011 |
| Descrizione fisica | 1 online resource (687 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | PutzMihai V |
| Collana | Chemistry research and applications |
| Soggetto topico |
Chemical bonds - Mathematical models
Dirac equation Quantum chemistry |
| Soggetto genere / forma | Electronic books. |
| ISBN | 1-61324-867-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""1. Why a Reappraisal Is Necessary """"2. The Relevance of the Classical Framework ""; ""3. On the Two Kinds of Incompatibility ""; ""4. Wholeness and the Proper Logic for Complementarity ""; ""5. The Reduction of Duality ""; ""References ""; ""COMPLEMENTARITY OUT OF CONTEXT: ESSAY ON THE RATIONALITY OF BOHR�S THOUGHT""; ""Abstract ""; ""1. Complementarity Contextualized ""; ""2. Complementarity: A Stumbling Block on the Way to Context ""; ""3. The Duality Route to Context ""; ""4. Incommensurability: Last Resort�and Last Exit ""; ""5. The Concept of Action Quantization ""
""6. Tying Loose Ends """"Appendix ""; ""Notes ""; ""References ""; ""MOLECULAR INTEGRALS OVER SLATER-TYPE ORBITALS. FROM PIONEERS TO RECENT DEVELOPMENTS""; ""Abstract""; ""1.Introduction""; ""2.Early History of the Slater Orbitals""; ""3.History of the STO Computer Programs""; ""4.Slater Orbitals & Gaussian Orbitals""; ""5.Types of Exponentially Decaying Orbital, Based on Eigen-functions for One-Electron Atoms""; ""6.Types of Integral over Slater Orbitals""; ""6.1.One-Electron Integrals""; ""6.2.Two-Electron Integrals""; ""6.3.Three- and Four-Electron Integrals"" ""7.Methods in the Literature""""7.1.Single-Center Expansion""; ""7.2.Gaussian Expansion""; ""7.3.Gaussian Transform Method""; ""7.4.Fourier-Transform Method""; ""7.5.Use of Sturmians""; ""7.6.Elliptic Coordinate Method""; ""8.General Two-electron Exponential Type Orbital Integrals in Poly-Atomics without Orbital Translations""; ""8.1.Introduction""; ""8.2.Basis Sets""; ""8.3.Programming Strategy""; ""8.4.Avoiding ETO Translations for Two-Electron Integrals over Three and Four Centers""; ""8.5.Numerical Results of Coulomb Resolutions: Efficiency"" ""8.6.Selected Exchange Integrals for the CH3F Molecule (Evaluated Using the Coulomb Resolution)""""8.7.Conclusions""; ""9.Explicitly Correlated Methods for Molecules""; ""10.Highly Accurate Calculations Using STOs""; ""11.Closing Remarks""; ""Acknowledgements""; ""References""; ""TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMS""; ""Abstract""; ""1.Introduction""; ""2.Historical Development""; ""A.Tunneling in Physics""; ""B.Tunneling in Chemistry""; ""C.Tunneling in Coupled Systems""; ""3.The Method""; ""A.Dynamics of the Coupled System in the Absence of Driving"" ""B.Dynamics of the Coupled System in the Presence of External Driving"" |
| Record Nr. | UNINA-9910457028503321 |
| Hauppauge, N.Y., : Nova Science Publishers, c2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz
| Quantum frontiers of atoms and molecules [[electronic resource] /] / editor, Mihai V. Putz |
| Pubbl/distr/stampa | Hauppauge, N.Y., : Nova Science Publishers, c2011 |
| Descrizione fisica | 1 online resource (687 p.) |
| Disciplina | 541/.28 |
| Altri autori (Persone) | PutzMihai V |
| Collana | Chemistry research and applications |
| Soggetto topico |
Chemical bonds - Mathematical models
Dirac equation Quantum chemistry |
| ISBN | 1-61324-867-9 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
""1. Why a Reappraisal Is Necessary """"2. The Relevance of the Classical Framework ""; ""3. On the Two Kinds of Incompatibility ""; ""4. Wholeness and the Proper Logic for Complementarity ""; ""5. The Reduction of Duality ""; ""References ""; ""COMPLEMENTARITY OUT OF CONTEXT: ESSAY ON THE RATIONALITY OF BOHR�S THOUGHT""; ""Abstract ""; ""1. Complementarity Contextualized ""; ""2. Complementarity: A Stumbling Block on the Way to Context ""; ""3. The Duality Route to Context ""; ""4. Incommensurability: Last Resort�and Last Exit ""; ""5. The Concept of Action Quantization ""
""6. Tying Loose Ends """"Appendix ""; ""Notes ""; ""References ""; ""MOLECULAR INTEGRALS OVER SLATER-TYPE ORBITALS. FROM PIONEERS TO RECENT DEVELOPMENTS""; ""Abstract""; ""1.Introduction""; ""2.Early History of the Slater Orbitals""; ""3.History of the STO Computer Programs""; ""4.Slater Orbitals & Gaussian Orbitals""; ""5.Types of Exponentially Decaying Orbital, Based on Eigen-functions for One-Electron Atoms""; ""6.Types of Integral over Slater Orbitals""; ""6.1.One-Electron Integrals""; ""6.2.Two-Electron Integrals""; ""6.3.Three- and Four-Electron Integrals"" ""7.Methods in the Literature""""7.1.Single-Center Expansion""; ""7.2.Gaussian Expansion""; ""7.3.Gaussian Transform Method""; ""7.4.Fourier-Transform Method""; ""7.5.Use of Sturmians""; ""7.6.Elliptic Coordinate Method""; ""8.General Two-electron Exponential Type Orbital Integrals in Poly-Atomics without Orbital Translations""; ""8.1.Introduction""; ""8.2.Basis Sets""; ""8.3.Programming Strategy""; ""8.4.Avoiding ETO Translations for Two-Electron Integrals over Three and Four Centers""; ""8.5.Numerical Results of Coulomb Resolutions: Efficiency"" ""8.6.Selected Exchange Integrals for the CH3F Molecule (Evaluated Using the Coulomb Resolution)""""8.7.Conclusions""; ""9.Explicitly Correlated Methods for Molecules""; ""10.Highly Accurate Calculations Using STOs""; ""11.Closing Remarks""; ""Acknowledgements""; ""References""; ""TUNNELING DYNAMICS AND ITS SIGNATURES IN COUPLED SYSTEMS""; ""Abstract""; ""1.Introduction""; ""2.Historical Development""; ""A.Tunneling in Physics""; ""B.Tunneling in Chemistry""; ""C.Tunneling in Coupled Systems""; ""3.The Method""; ""A.Dynamics of the Coupled System in the Absence of Driving"" ""B.Dynamics of the Coupled System in the Presence of External Driving"" |
| Record Nr. | UNINA-9910781657603321 |
| Hauppauge, N.Y., : Nova Science Publishers, c2011 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||