3 recherche sur le tag 'COMPUTATIONAL CHEMISTRY'   

Introduction to computational chemistry / Jensen Frank

Public ISBD Titre : Introduction to computational chemistry Type de document : texte imprimé Auteurs : Jensen Frank, Éditeur scientifique Editeur : Chichester : Wiley Année de publication : 2001 Importance : 402 p. ISBN/ISSN/EAN : 978-0-471-98085-8 Langues : Anglais (eng) Tags : COMPUTATIONAL CHEMISTRY Index. décimale : EQ -Equipe- Résumé : "Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to sophisticated quantum models." Cote : LCC/P Num_Inv : 2638 Introduction to computational chemistry [texte imprimé] / Jensen Frank, Éditeur scientifique . - Chichester : Wiley, 2001 . - 402 p. ISBN : 978-0-471-98085-8 Langues : Anglais (eng) Tags : COMPUTATIONAL CHEMISTRY Index. décimale : EQ -Equipe- Résumé : "Computational chemistry is a rapidly emerging and developing area, combining theoretical models with computers to investigate a variety of chemical phenomena. Increasingly applied throughout chemistry, computational methods are becoming an integral part of modern chemical research. Introduction to Computational Chemistry provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to sophisticated quantum models." Cote : LCC/P Num_Inv : 2638

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
2638	LCC/P	Texte imprimé	Equipe	Livre	Equipe - Demande préalable Disponible

Computional methods in organometallic catalysis / Lan, Yu

Public ISBD Titre : Computional methods in organometallic catalysis : From elementary reactions to mechanisms - With a foreword by Kendall N. Houk Type de document : texte imprimé Auteurs : Lan, Yu, Auteur Editeur : Wiley-VCH Verlag Année de publication : 2021 Importance : xviii, 648 p. ISBN/ISSN/EAN : 978-3-527-34601-1 Note générale : In Computational Methods in Organometallic Catalysis: From Elementary Reactions to Mechanisms, distinguished chemist and author Yu Lan delivers a synthesis of the use of calculation methods and experimental techniques to improve the efficiency of reaction and yield of product and to uncover the factors that control the selectivity of product. Providing not only a theoretical overview of organometallic catalysis, the book also describes computational studies for the mechanism of transition-metal-assisted reactions. You’ll learn about Ni-, Pd-, Pt-, Co-, Rh-, Ir-, Fe-, Ru-, Mn-, Cu-, Ag-, and Au- catalysis. You’ll also discover many of the experimental and theoretical advances in organometallic catalysis reported in the recent literature. The book summarizes and generalizes the advances made in the mechanistic study of organometallic catalysis. Langues : Anglais (eng) Catégories : Chimie théorique Tags : COMPUTATIONAL CHEMISTRY Index. décimale : B-H Résumé : Readers will also benefit from the inclusion of: A thorough introduction to computational organometallic chemistry, including a brief history of the discipline and the use of computational tools to study the mechanism of organometallic chemistry. An exploration of computational methods in organometallic chemistry, including density functional theory methods and basis sets and their application in mechanism studies A practical discussion of elementary reactions in organometallic chemistry, including coordination and dissociation, oxidative addition, reductive elimination, insertion, elimination, transmetallation, and metathesis A concise treatment of the theoretical study of transition-metal catalysis. Note de contenu : "* 1 Introduction of Computational Organometallic Chemistry 2 Computational Methods in Organometallic Chemistry 3 Elementary Reactions in Organometallic Chemistry 4 Theoretical Study of Ni-Catalysis 5 Theoretical Study of Pd-Catalysis 6 Theoretical Study of Pt-Catalysis 7 Theoretical Study of Co-Catalysis 8 Theoretical Study of Rh-Catalysis 9 Theoretical Study of Ir-Catalysis 10 Theoretical Study of Fe-Catalysis 11 Theoretical Study of Ru-Catalysis 12 Theoretical Study of Mn-Catalysis 13 Theoretical Study of Cu-Catalysis 14 Theoretical Study of Ag-Catalysis 15 Theoretical Study of Au-Catalysis". Cote : B-H080 Num_Inv : 3622 Localisation : LCC (SdS) Computional methods in organometallic catalysis : From elementary reactions to mechanisms - With a foreword by Kendall N. Houk [texte imprimé] / Lan, Yu, Auteur . - Wiley-VCH Verlag, 2021 . - xviii, 648 p. ISBN : 978-3-527-34601-1 In Computational Methods in Organometallic Catalysis: From Elementary Reactions to Mechanisms, distinguished chemist and author Yu Lan delivers a synthesis of the use of calculation methods and experimental techniques to improve the efficiency of reaction and yield of product and to uncover the factors that control the selectivity of product. Providing not only a theoretical overview of organometallic catalysis, the book also describes computational studies for the mechanism of transition-metal-assisted reactions. You’ll learn about Ni-, Pd-, Pt-, Co-, Rh-, Ir-, Fe-, Ru-, Mn-, Cu-, Ag-, and Au- catalysis. You’ll also discover many of the experimental and theoretical advances in organometallic catalysis reported in the recent literature. The book summarizes and generalizes the advances made in the mechanistic study of organometallic catalysis. Langues : Anglais (eng) Catégories : Chimie théorique Tags : COMPUTATIONAL CHEMISTRY Index. décimale : B-H Résumé : Readers will also benefit from the inclusion of: A thorough introduction to computational organometallic chemistry, including a brief history of the discipline and the use of computational tools to study the mechanism of organometallic chemistry. An exploration of computational methods in organometallic chemistry, including density functional theory methods and basis sets and their application in mechanism studies A practical discussion of elementary reactions in organometallic chemistry, including coordination and dissociation, oxidative addition, reductive elimination, insertion, elimination, transmetallation, and metathesis A concise treatment of the theoretical study of transition-metal catalysis. Note de contenu : "* 1 Introduction of Computational Organometallic Chemistry 2 Computational Methods in Organometallic Chemistry 3 Elementary Reactions in Organometallic Chemistry 4 Theoretical Study of Ni-Catalysis 5 Theoretical Study of Pd-Catalysis 6 Theoretical Study of Pt-Catalysis 7 Theoretical Study of Co-Catalysis 8 Theoretical Study of Rh-Catalysis 9 Theoretical Study of Ir-Catalysis 10 Theoretical Study of Fe-Catalysis 11 Theoretical Study of Ru-Catalysis 12 Theoretical Study of Mn-Catalysis 13 Theoretical Study of Cu-Catalysis 14 Theoretical Study of Ag-Catalysis 15 Theoretical Study of Au-Catalysis". Cote : B-H080 Num_Inv : 3622 Localisation : LCC (SdS)

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3622	B-H080	Texte imprimé	Bibliothèque	Livre	Disponible

Series in Materials Science and Engineering. Computational modeling of inorganic nanomaterials / Bromley, Stefan T.

Public ISBD Titre de série : Series in Materials Science and Engineering Titre : Computational modeling of inorganic nanomaterials Type de document : texte imprimé Auteurs : Bromley, Stefan T., Éditeur scientifique ; Zwijnenburg, Martijn A., Éditeur scientifique Editeur : CRC Press Année de publication : 2016 Importance : xiv, 423 p. ISBN/ISSN/EAN : 978-1-4665-7641-4 Note générale : Features : Presents an introduction to key computational modeling methodologies with pointers to more detailed literature where necessary Provides a guide to the most appropriate choices of models and methods for describing particular classes of inorganic nanosystems and their structural/chemical/physical properties Includes examples drawn from state-of-the-art research, giving readers practical guidance on new modeling investigations Discusses the strengths and limitations of various approaches to modeling inorganic nanomaterials as well as current challenges in the field. Langues : Anglais (eng) Catégories : Matériaux Tags : NANOCHEMISTRY  NANOSTRUCTURED MATERIALS  INORGANIC CHEMISTRY  COMPUTATIONAL CHEMISTRY Index. décimale : B-G Résumé : Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems. Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry. Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development. Note de contenu : "* Nanoclusters and Nanoparticles * One-Dimensional Nanosystems * Two-Dimensional Nanosystems * Nanocluster-Assembled Materials * Melting and Phase Transitions * Nanoparticles and Crystallization * Mechanical Properties of Inorganic Nanostructures * Thermal Properties of Inorganic Nanostructures * Modeling Optical and Excited-State Properties * Interfaces in Nanocrystalline Oxide Materials: From Powders toward Ceramics * Heterogeneous Catalysis: Vanadia-Supported Catalysts for Selective Oxidation Reactions * Metal-Supported Oxide Nanofilms * Cosmic and Atmospheric Nanosilicates". Cote : B-G052 Num_Inv : 3495 Localisation : B-G052 (SdS) Series in Materials Science and Engineering. Computational modeling of inorganic nanomaterials [texte imprimé] / Bromley, Stefan T., Éditeur scientifique ; Zwijnenburg, Martijn A., Éditeur scientifique . - CRC Press, 2016 . - xiv, 423 p. ISBN : 978-1-4665-7641-4 Features : Presents an introduction to key computational modeling methodologies with pointers to more detailed literature where necessary Provides a guide to the most appropriate choices of models and methods for describing particular classes of inorganic nanosystems and their structural/chemical/physical properties Includes examples drawn from state-of-the-art research, giving readers practical guidance on new modeling investigations Discusses the strengths and limitations of various approaches to modeling inorganic nanomaterials as well as current challenges in the field. Langues : Anglais (eng) Catégories : Matériaux Tags : NANOCHEMISTRY  NANOSTRUCTURED MATERIALS  INORGANIC CHEMISTRY  COMPUTATIONAL CHEMISTRY Index. décimale : B-G Résumé : Computational Modeling of Inorganic Nanomaterials provides an accessible, unified introduction to a variety of methods for modeling inorganic materials as their dimensions approach the nanoscale. With contributions from a team of international experts, the book guides readers on choosing the most appropriate models and methods for studying the structure and properties (such as atomic structure, optical absorption and luminescence, and electrical and heat transport) of a varied range of inorganic nanomaterial systems. Divided into three sections, the book first covers different types of inorganic nanosystems with increasing dimensionality. The second section explains how to computationally describe properties and phenomena associated with inorganic nanomaterials, including the modeling of melting and phase transitions, crystallization, and thermal, mechanical, optical, and excited state properties. The final section highlights a diverse range of important recent case studies of systems where modeling the properties and structures of inorganic nanomaterials is fundamental to their understanding. These case studies illustrate the use of computational techniques to model nanostructures in a range of applications and environments, from heterogeneous catalysis to astrochemistry. Largely due to their extremely reduced dimensions, inorganic nanomaterials are difficult to characterize accurately in experiments. Computational modeling, therefore, often provides unrivaled, detailed insights to complement and guide experimental research on these small-scale materials. This book shows how computational modeling is critical for understanding inorganic nanomaterials and their future development. Note de contenu : "* Nanoclusters and Nanoparticles * One-Dimensional Nanosystems * Two-Dimensional Nanosystems * Nanocluster-Assembled Materials * Melting and Phase Transitions * Nanoparticles and Crystallization * Mechanical Properties of Inorganic Nanostructures * Thermal Properties of Inorganic Nanostructures * Modeling Optical and Excited-State Properties * Interfaces in Nanocrystalline Oxide Materials: From Powders toward Ceramics * Heterogeneous Catalysis: Vanadia-Supported Catalysts for Selective Oxidation Reactions * Metal-Supported Oxide Nanofilms * Cosmic and Atmospheric Nanosilicates". Cote : B-G052 Num_Inv : 3495 Localisation : B-G052 (SdS)

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3495	B-G052	Texte imprimé	Bibliothèque	Livre	Disponible