Atoms in molecules / Paul L. A. Popelier

Public ISBD Titre : Atoms in molecules : an introduction Type de document : texte imprimé Auteurs : Paul L. A. Popelier Editeur : Harlow : Prentice Hall Année de publication : 2000 Importance : xiii, 164 p. Présentation : [2] p. of plates, ill. Format : 24 cm ISBN/ISSN/EAN : 978-0-582-36798-2 Langues : Anglais (eng) Catégories : Chimie théorique Tags : PHYSICAL CHEMISTRY  THEORETICAL CHEMISTRY  CHEMICAL BONDS  MOLECULES-Models Index. décimale : B-H Résumé : "Atoms in Molecules (AIM) is a powerful and novel theory for understanding chemistry, acting as a bridge between fundamental chemical concepts - such as the atom, the bond and molecular structure - and quantum mechanics. It is used increasingly in both theoretical and crystallographic research internationally, including its use in interpreting experimental charge densities. This book provides a balanced, consistent and didactic account of this exciting theory, explaining its potential impact and making it accessible to a wide audience." Cote : B-H067 (SdS) Num_Inv : 3022 Atoms in molecules : an introduction [texte imprimé] / Paul L. A. Popelier . - Harlow : Prentice Hall, 2000 . - xiii, 164 p. : [2] p. of plates, ill. ; 24 cm. ISBN : 978-0-582-36798-2 Langues : Anglais (eng) Catégories : Chimie théorique Tags : PHYSICAL CHEMISTRY  THEORETICAL CHEMISTRY  CHEMICAL BONDS  MOLECULES-Models Index. décimale : B-H Résumé : "Atoms in Molecules (AIM) is a powerful and novel theory for understanding chemistry, acting as a bridge between fundamental chemical concepts - such as the atom, the bond and molecular structure - and quantum mechanics. It is used increasingly in both theoretical and crystallographic research internationally, including its use in interpreting experimental charge densities. This book provides a balanced, consistent and didactic account of this exciting theory, explaining its potential impact and making it accessible to a wide audience." Cote : B-H067 (SdS) Num_Inv : 3022

Exemplaires(3)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
3022	B-H067	Texte imprimé	Bibliothèque	Livre	Disponible
2417	LCC/A	Texte imprimé	Equipe	Livre	Disponible
2624	LCC/P	Texte imprimé	Equipe	Livre	Equipe - Demande préalable Disponible

Molecular modelling: Principles and applications / Andrew R. Leach

Public ISBD Titre : Molecular modelling: Principles and applications Type de document : texte imprimé Auteurs : Andrew R. Leach Mention d'édition : Second edition Editeur : Harlow : Prentice Hall Année de publication : 2001 Importance : xxiv, 744 p. ISBN/ISSN/EAN : 978-0-582-38210-7 Langues : Anglais (eng) Tags : MOLECULAR STRUCTURE-Computer simulation  MOLECULES-Models  COMPUTER SIMULATION Index. décimale : EQ -Equipe- Résumé : "A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis. Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules." Cote : LCC/P Num_Inv : 2637 Molecular modelling: Principles and applications [texte imprimé] / Andrew R. Leach  . -  Second edition . - Harlow : Prentice Hall, 2001 . - xxiv, 744 p. ISBN : 978-0-582-38210-7 Langues : Anglais (eng) Tags : MOLECULAR STRUCTURE-Computer simulation  MOLECULES-Models  COMPUTER SIMULATION Index. décimale : EQ -Equipe- Résumé : "A broad and practical introduction to the major techniques employed in molecular modelling and computational chemistry. Split into two parts, the first covers the two major methods used to describe the interactions within a system - quantum mechanics and molecular mechanics. The second deals with the techniques that use such energy models, including minimisation, molecular dynamics, Monte Carlo simulations and conformational analysis. Molecular Modelling also discusses the use of more advanced methods, such as the calculation of free energies, simulation of chemical reactions and the use of database searching to design new molecules." Cote : LCC/P Num_Inv : 2637

Exemplaires(2)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
2637	LCC/P	Texte imprimé	Equipe	Livre	Equipe - Demande préalable Disponible
2718	LCC/RX	Texte imprimé	Equipe	Livre	Equipe - Demande préalable Disponible

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