Challenges and Advances in Computational Chemistry and Physics. Vol.22 : Applications of topological methods in molecular chemistry / Remi Chauvin

Public ISBD Titre de série : Challenges and Advances in Computational Chemistry and Physics Titre : Vol.22 : Applications of topological methods in molecular chemistry Type de document : texte imprimé Auteurs : Remi Chauvin, Éditeur scientifique ; Christine Lepetit, Éditeur scientifique ; Bernard Silvi, Éditeur scientifique ; Esmail Alikhani, Éditeur scientifique Editeur : Cham, Heidelberg : Springer Année de publication : 2016 Collection : Challenges and Advances in Computational Chemistry and Physics num. 22 Importance : ix, 586 p. ISBN/ISSN/EAN : 978-3-319-29020-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  HU?CKEL MOLECULAR ORBITALS Index. décimale : B-H Note de contenu : "* Topological approaches of the bonding in conceptual chemistry Part I Topological methods: Definition, state of the art and prospects * On quantum chemical topology ; * Localization-delocalization matrices and electron density-weighted adjacency/connectivity matrices: A bridge between the quantum theory of atoms in molecules and chemical graph theory ; * Extending the topological analysis and seeking the real-space subsystems in non-coulombic systems with homogeneous potential energy functions ; * Exploring chemistry through the source function for the electron and the electron spin densities ; * Emergent scalar and vector fields in quantum chemical topology ; * Topology of quantum mechanical current density vector fields induced in a molecule by static magnetic perturbations ; * Topological analysis of the Fukui function ; * Topological tools for the study of families of reaction mechanisms: The fundamental groups of potential surfaces in the universal molecule context ; * Quantum chemical topology approach for dissecting chemical structure and reactivity. Part II Topological methods for the characterization of ?-electron delocalization and aromaticity * Paradise Lost- ?-electron conjugation in homologs and derivatives of perylene ; * Rules of aromaticity ; * Localized structures at the Hückel level, a Hückel-derived valence bond method ; * Magnetic properties of conjugated hydrocarbons from topological Hamiltonians. Part III Topological methods for the characterization of weak bonding interactions * What can be learnt from a location of bond paths and from electron density distribution ; * Following halogen bonds formation with Bader’s atoms-in-molecules theory ; * Charge transfer in beryllium bonds and cooperativity of beryllium and halogen bonds. A new perspective ; * A complete NCI perspective: From new bonds to reactivity ; * Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of Electron Localisation Function (ELF) ; * Quantum chemical topology in the field of quasirelativistic quantum calculations." Cote : B-H076 (SdS) Num_Inv : 3460 Challenges and Advances in Computational Chemistry and Physics. Vol.22 : Applications of topological methods in molecular chemistry [texte imprimé] / Remi Chauvin, Éditeur scientifique ; Christine Lepetit, Éditeur scientifique ; Bernard Silvi, Éditeur scientifique ; Esmail Alikhani, Éditeur scientifique . - Cham, Heidelberg : Springer, 2016 . - ix, 586 p.. - (Challenges and Advances in Computational Chemistry and Physics; 22) . ISBN : 978-3-319-29020-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  HU?CKEL MOLECULAR ORBITALS Index. décimale : B-H Note de contenu : "* Topological approaches of the bonding in conceptual chemistry Part I Topological methods: Definition, state of the art and prospects * On quantum chemical topology ; * Localization-delocalization matrices and electron density-weighted adjacency/connectivity matrices: A bridge between the quantum theory of atoms in molecules and chemical graph theory ; * Extending the topological analysis and seeking the real-space subsystems in non-coulombic systems with homogeneous potential energy functions ; * Exploring chemistry through the source function for the electron and the electron spin densities ; * Emergent scalar and vector fields in quantum chemical topology ; * Topology of quantum mechanical current density vector fields induced in a molecule by static magnetic perturbations ; * Topological analysis of the Fukui function ; * Topological tools for the study of families of reaction mechanisms: The fundamental groups of potential surfaces in the universal molecule context ; * Quantum chemical topology approach for dissecting chemical structure and reactivity. Part II Topological methods for the characterization of ?-electron delocalization and aromaticity * Paradise Lost- ?-electron conjugation in homologs and derivatives of perylene ; * Rules of aromaticity ; * Localized structures at the Hückel level, a Hückel-derived valence bond method ; * Magnetic properties of conjugated hydrocarbons from topological Hamiltonians. Part III Topological methods for the characterization of weak bonding interactions * What can be learnt from a location of bond paths and from electron density distribution ; * Following halogen bonds formation with Bader’s atoms-in-molecules theory ; * Charge transfer in beryllium bonds and cooperativity of beryllium and halogen bonds. A new perspective ; * A complete NCI perspective: From new bonds to reactivity ; * Diversity of the nature of the nitrogen-oxygen bond in inorganic and organic nitrites in the light of topological analysis of Electron Localisation Function (ELF) ; * Quantum chemical topology in the field of quasirelativistic quantum calculations." Cote : B-H076 (SdS) Num_Inv : 3460

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3460	B-H076	Texte imprimé	Bibliothèque	Livre	Disponible

Effects of nanocon?nement on catalysis / Rinaldo Poli

Public ISBD Titre : Effects of nanocon?nement on catalysis Type de document : texte imprimé Auteurs : Rinaldo Poli, Éditeur scientifique Editeur : Cham, Heidelberg : Springer Année de publication : 2017 Collection : Fundamental and Applied Catalysis Importance : 266 p. ISBN/ISSN/EAN : 978-3-319-50205-2 Langues : Anglais (eng) Catégories : Catalyse Tags : CATALYSIS  ENVIRONMENT CATALYSIS  CONFINEMENT EFFECT Index. décimale : B-E Résumé : "This book highlights the recent advances and state of the art in the use of functionalized nanostructured environments on catalysis. Nanoconfinements considered include well-defined molecular cages, imprinted self-assembled supramolecules, polymers made by living or controlled polymerization, metallorganic frameworks, carbon nanotubes, mesoporous inorganic solids, and hybrids thereof. Advantages of nanoconfinement of catalysts discussed include higher activities, improved selectivities, catalyst stabilization, cooperativity effects, simplified protocols for cascade syntheses, better catalyst recovery, and recyclability. The multiple applications that these materials offer are revolutionizing industrial sectors such as energy, electronics, sensors, biomedicine, and separation technology." Cote : B-E084 (SdS) Num_Inv : 3467 Effects of nanocon?nement on catalysis [texte imprimé] / Rinaldo Poli, Éditeur scientifique . - Cham, Heidelberg : Springer, 2017 . - 266 p.. - (Fundamental and Applied Catalysis) . ISBN : 978-3-319-50205-2 Langues : Anglais (eng) Catégories : Catalyse Tags : CATALYSIS  ENVIRONMENT CATALYSIS  CONFINEMENT EFFECT Index. décimale : B-E Résumé : "This book highlights the recent advances and state of the art in the use of functionalized nanostructured environments on catalysis. Nanoconfinements considered include well-defined molecular cages, imprinted self-assembled supramolecules, polymers made by living or controlled polymerization, metallorganic frameworks, carbon nanotubes, mesoporous inorganic solids, and hybrids thereof. Advantages of nanoconfinement of catalysts discussed include higher activities, improved selectivities, catalyst stabilization, cooperativity effects, simplified protocols for cascade syntheses, better catalyst recovery, and recyclability. The multiple applications that these materials offer are revolutionizing industrial sectors such as energy, electronics, sensors, biomedicine, and separation technology." Cote : B-E084 (SdS) Num_Inv : 3467

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3467	B-E084	Texte imprimé	Bibliothèque	Livre	Disponible

Nanomaterials for sustainable energy / Quan Li

Public ISBD Titre : Nanomaterials for sustainable energy Type de document : texte imprimé Auteurs : Quan Li, Éditeur scientifique Editeur : Cham, Heidelberg : Springer Année de publication : 2016 Collection : NanoScience and Technology, ISSN 1434-4904 Importance : xvii, 590 p. ISBN/ISSN/EAN : 978-3-319-32021-2 Langues : Anglais (eng) Catégories : Matériaux Tags : NANOSTRUCTURED MATERIALS  RENEWABLE ENERGY SOURCES  ENERGY CONVERSION AND STORAGE Index. décimale : B-G Résumé : "This book presents the unique mechanical, electrical, and optical properties of nanomaterials, which play an important role in the recent advances of energy-related applications. Different nanomaterials have been employed in energy saving, generation, harvest, conversion, storage, and transport processes very effectively and efficiently. Recent progress in the preparation, characterization and usage of 1D, 2D nanomaterials and hybrid architectures for energy-related applications and relevant technologies and devices, such as solar cells, thermoelectronics, piezoelectronics, solar water splitting, hydrogen production/storage, fuel cells, batteries, and supercapacitors is covered. Moreover, the book also highlights novel approaches in nanomaterials design and synthesis and evaluating materials sustainability issues. Contributions from active and leading experts regarding important aspects like the synthesis, assembly, and properties of nanomaterials for energy-related applications are compiled into a reference book. As evident from the diverse topics, the book will be very valuable to researchers working in the intersection of physics, chemistry, biology, materials science and engineering. It may set the standard and stimulates future developments in this rapidly emerging fertile frontier of nanomaterials for energy." Cote : B-G044 (SdS) Num_Inv : 3458 Nanomaterials for sustainable energy [texte imprimé] / Quan Li, Éditeur scientifique . - Cham, Heidelberg : Springer, 2016 . - xvii, 590 p.. - (NanoScience and Technology, ISSN 1434-4904) . ISBN : 978-3-319-32021-2 Langues : Anglais (eng) Catégories : Matériaux Tags : NANOSTRUCTURED MATERIALS  RENEWABLE ENERGY SOURCES  ENERGY CONVERSION AND STORAGE Index. décimale : B-G Résumé : "This book presents the unique mechanical, electrical, and optical properties of nanomaterials, which play an important role in the recent advances of energy-related applications. Different nanomaterials have been employed in energy saving, generation, harvest, conversion, storage, and transport processes very effectively and efficiently. Recent progress in the preparation, characterization and usage of 1D, 2D nanomaterials and hybrid architectures for energy-related applications and relevant technologies and devices, such as solar cells, thermoelectronics, piezoelectronics, solar water splitting, hydrogen production/storage, fuel cells, batteries, and supercapacitors is covered. Moreover, the book also highlights novel approaches in nanomaterials design and synthesis and evaluating materials sustainability issues. Contributions from active and leading experts regarding important aspects like the synthesis, assembly, and properties of nanomaterials for energy-related applications are compiled into a reference book. As evident from the diverse topics, the book will be very valuable to researchers working in the intersection of physics, chemistry, biology, materials science and engineering. It may set the standard and stimulates future developments in this rapidly emerging fertile frontier of nanomaterials for energy." Cote : B-G044 (SdS) Num_Inv : 3458

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3458	B-G044	Texte imprimé	Bibliothèque	Livre	Disponible

Quantum mechanical models of metal surfaces and nanoparticles / Gräfe, Wolfgang

Public ISBD Titre : Quantum mechanical models of metal surfaces and nanoparticles Type de document : texte imprimé Auteurs : Gräfe, Wolfgang, Auteur Editeur : Cham, Heidelberg : Springer Année de publication : 2015 Collection : Springer briefs in applied sciences and technology Importance : xiv, 100 p. ISBN/ISSN/EAN : 978-3-319-19763-0 Note générale : SpringerBriefs present concise summaries of cutting-edge research and practical applications across a wide spectrum of fields. Featuring compact volumes of 50 to 125 pages, the series covers a range of content from professional to academic. Typical publications can be: A timely report of state-of-the art methods An introduction to or a manual for the application of mathematical or computer techniques A bridge between new research results, as published in journal articles A snapshot of a hot or emerging topic An in-depth case study A presentation of core concepts that students must understand in order to make independent contributions SpringerBriefs are characterized by fast, global electronic dissemination, standard publishing contracts, standardized manuscript preparation and formatting guidelines, and expedited production schedules. On the one hand, SpringerBriefs in Applied Sciences and Technology are devoted to the publication of fundamentals and applications within the different classical engineering disciplines as well as in interdisciplinary fields that recently emerged between these areas. On the other hand, as the boundary separating fundamental research and applied technology is more and more dissolving, this series is particularly open to trans-disciplinary topics between fundamental science and engineering. Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  NANOCHEMISTRY  SURFACE CHEMISTRY Index. décimale : B-H Résumé : This book proposes two simple quantum mechanical models for the analytical description of metal surfaces and nanoparticles. It gives an ostensive picture of the forces acting in a metal surface and deduces analytical formulae for the description of their physical properties. This book explains the relation between near-surface stress and familiar surface parameters. The concept of the separation of the three-dimensional body into three one-dimensional subsystems was applied. The content is of interest to all those working in the field of surface physics. Note de contenu : "* The Model of Kronig and Penney * Tamm’s Electronic Surface States * The Extension of the Kronig–Penney Model by Binding Forces * The Separation of the Semi-infinite Model and the Calculation of the Surface Parameters for the Three-Dimensional body at T = 0 K (Regula Falsi of Surface Theory) * The Surface Parameters for the Semi-infinite Three-Dimensional Body at Arbitrary Temperature * The Surface Free Energy ? and the Point of Zero Charge Determined for the Semi-infinite Model * A Model with a Limited Number of Potential Wells * Surface Stress-Charge Coefficient (Estance) * Regard to the Spin in the Foregoing Texts * Detailed Calculation of the Convolution Integrals * Comparison of the Results for the Semi-infinite and the Limited Body * Calculation of Surface Stress and Herring’s Formula * Miscellaneous and Open Questions". Cote : B-H077 Num_Inv : 3519 Localisation : LCC (SdS) Quantum mechanical models of metal surfaces and nanoparticles [texte imprimé] / Gräfe, Wolfgang, Auteur . - Cham, Heidelberg : Springer, 2015 . - xiv, 100 p.. - (Springer briefs in applied sciences and technology) . ISBN : 978-3-319-19763-0 SpringerBriefs present concise summaries of cutting-edge research and practical applications across a wide spectrum of fields. Featuring compact volumes of 50 to 125 pages, the series covers a range of content from professional to academic. Typical publications can be: A timely report of state-of-the art methods An introduction to or a manual for the application of mathematical or computer techniques A bridge between new research results, as published in journal articles A snapshot of a hot or emerging topic An in-depth case study A presentation of core concepts that students must understand in order to make independent contributions SpringerBriefs are characterized by fast, global electronic dissemination, standard publishing contracts, standardized manuscript preparation and formatting guidelines, and expedited production schedules. On the one hand, SpringerBriefs in Applied Sciences and Technology are devoted to the publication of fundamentals and applications within the different classical engineering disciplines as well as in interdisciplinary fields that recently emerged between these areas. On the other hand, as the boundary separating fundamental research and applied technology is more and more dissolving, this series is particularly open to trans-disciplinary topics between fundamental science and engineering. Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  NANOCHEMISTRY  SURFACE CHEMISTRY Index. décimale : B-H Résumé : This book proposes two simple quantum mechanical models for the analytical description of metal surfaces and nanoparticles. It gives an ostensive picture of the forces acting in a metal surface and deduces analytical formulae for the description of their physical properties. This book explains the relation between near-surface stress and familiar surface parameters. The concept of the separation of the three-dimensional body into three one-dimensional subsystems was applied. The content is of interest to all those working in the field of surface physics. Note de contenu : "* The Model of Kronig and Penney * Tamm’s Electronic Surface States * The Extension of the Kronig–Penney Model by Binding Forces * The Separation of the Semi-infinite Model and the Calculation of the Surface Parameters for the Three-Dimensional body at T = 0 K (Regula Falsi of Surface Theory) * The Surface Parameters for the Semi-infinite Three-Dimensional Body at Arbitrary Temperature * The Surface Free Energy ? and the Point of Zero Charge Determined for the Semi-infinite Model * A Model with a Limited Number of Potential Wells * Surface Stress-Charge Coefficient (Estance) * Regard to the Spin in the Foregoing Texts * Detailed Calculation of the Convolution Integrals * Comparison of the Results for the Semi-infinite and the Limited Body * Calculation of Surface Stress and Herring’s Formula * Miscellaneous and Open Questions". Cote : B-H077 Num_Inv : 3519 Localisation : LCC (SdS)

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3519	B-H077	Texte imprimé	Bibliothèque	Livre	Disponible

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