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Refinar búsqueda8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) / SpringerLink (Online service) ; Novoa, Juan J ; Ruiz López, Manuel F (2014)
Título : 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) : A Conference Selection from Theoretical Chemistry Accounts Tipo de documento: documento electrónico Autores: SpringerLink (Online service) ; Novoa, Juan J ; Ruiz López, Manuel F Editorial: Berlin, Heidelberg : Springer Berlin Heidelberg Fecha de publicación: 2014 Otro editor: Imprint: Springer Colección: Highlights in Theoretical Chemistry, ISSN 2194-8666 num. 5 Número de páginas: VI, 230 p. 137 illus., 20 illus. in color Il.: online resource ISBN/ISSN/DL: 978-3-642-41272-1 Idioma : Inglés (eng) Palabras clave: Chemistry Chemistry, Physical and theoretical Atoms Physics Materials science Theoretical Computational Atomic, Molecular, Optical Plasma Characterization Evaluation of Clasificación: 658 Empresas. Organización de empresas Resumen: This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal Nota de contenido: From the Contents: Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces -- First-principles study of structure and stability in Si–C–O-based materials -- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein -- Preface to the ESPA-2012 special issue En línea: http://dx.doi.org/10.1007/978-3-642-41272-1 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36173 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012) : A Conference Selection from Theoretical Chemistry Accounts [documento electrónico] / SpringerLink (Online service) ; Novoa, Juan J ; Ruiz López, Manuel F . - Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2014 . - VI, 230 p. 137 illus., 20 illus. in color : online resource. - (Highlights in Theoretical Chemistry, ISSN 2194-8666; 5) .
ISBN : 978-3-642-41272-1
Idioma : Inglés (eng)
Palabras clave: Chemistry Chemistry, Physical and theoretical Atoms Physics Materials science Theoretical Computational Atomic, Molecular, Optical Plasma Characterization Evaluation of Clasificación: 658 Empresas. Organización de empresas Resumen: This volume collects research findings presented at the 8th Edition of the Electronic Structure: Principles and Applications (ESPA-2012) International Conference, held in Barcelona, Spain on June 26-29, 2012. The contributions cover research work on methods and fundamentals of theoretical chemistry, chemical reactivity, bimolecular modeling, and materials science. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal Nota de contenido: From the Contents: Analysis of the origin of lateral interactions in the adsorption of small organic molecules on oxide surfaces -- First-principles study of structure and stability in Si–C–O-based materials -- A time-dependent DFT/molecular dynamics study of the proton-wire responsible for the red fluorescence in the LSSmKate2 protein -- Preface to the ESPA-2012 special issue En línea: http://dx.doi.org/10.1007/978-3-642-41272-1 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36173 Ejemplares
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Título : Marco Antonio Chaer Nascimento : A Festschrift from Theoretical Chemistry Accounts Tipo de documento: documento electrónico Autores: SpringerLink (Online service) ; Ornellas, Fernando R ; João Ramos, Maria Editorial: Berlin, Heidelberg : Springer Berlin Heidelberg Fecha de publicación: 2014 Otro editor: Imprint: Springer Colección: Highlights in Theoretical Chemistry, ISSN 2194-8666 num. 4 Número de páginas: V, 131 p. 61 illus., 22 illus. in color Il.: online resource ISBN/ISSN/DL: 978-3-642-41163-2 Idioma : Inglés (eng) Palabras clave: Chemistry Physical chemistry Chemistry, and theoretical Atomic structure Molecular Spectra Theoretical Computational Atomic/Molecular Structure Clasificación: 658 Empresas. Organización de empresas Resumen: In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry Nota de contenido: From the content: Preface -- Role of step sites on water dissociation on stoichiometric ceria surfaces -- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters -- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water -- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in En línea: http://dx.doi.org/10.1007/978-3-642-41163-2 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36172 Marco Antonio Chaer Nascimento : A Festschrift from Theoretical Chemistry Accounts [documento electrónico] / SpringerLink (Online service) ; Ornellas, Fernando R ; João Ramos, Maria . - Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2014 . - V, 131 p. 61 illus., 22 illus. in color : online resource. - (Highlights in Theoretical Chemistry, ISSN 2194-8666; 4) .
ISBN : 978-3-642-41163-2
Idioma : Inglés (eng)
Palabras clave: Chemistry Physical chemistry Chemistry, and theoretical Atomic structure Molecular Spectra Theoretical Computational Atomic/Molecular Structure Clasificación: 658 Empresas. Organización de empresas Resumen: In this Festschrift dedicated to the 65th birthday of Marco Antonio Chaer Nascimento, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry Nota de contenido: From the content: Preface -- Role of step sites on water dissociation on stoichiometric ceria surfaces -- Theoretical simulations of the vibrational predissociation spectra of H 5 + and D 5 + clusters -- A simple analysis of the influence of the solvent-induced electronic polarization on the 15N magnetic shielding of pyridine in water -- CompASM: an Amber-VMD alanine scanning mutagenesis plug-in En línea: http://dx.doi.org/10.1007/978-3-642-41163-2 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36172 Ejemplares
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Título : Theoretical Chemistry in Belgium : A Topical Collection from Theoretical Chemistry Accounts Tipo de documento: documento electrónico Autores: SpringerLink (Online service) ; Champagne, Benoît ; Deleuze, Michael S ; De Proft, Frank ; Leyssens, Tom Editorial: Berlin, Heidelberg : Springer Berlin Heidelberg Fecha de publicación: 2014 Otro editor: Imprint: Springer Colección: Highlights in Theoretical Chemistry, ISSN 2194-8666 num. 6 Número de páginas: VI, 288 p. 158 illus., 98 illus. in color Il.: online resource ISBN/ISSN/DL: 978-3-642-41315-5 Idioma : Inglés (eng) Palabras clave: Chemistry Physical chemistry Chemistry, and theoretical Atomic structure Molecular Spectra Theoretical Computational Atomic/Molecular Structure Clasificación: 658 Empresas. Organización de empresas Resumen: Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry Nota de contenido: From the Contents: Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces -- Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems -- Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms -- Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method En línea: http://dx.doi.org/10.1007/978-3-642-41315-5 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36175 Theoretical Chemistry in Belgium : A Topical Collection from Theoretical Chemistry Accounts [documento electrónico] / SpringerLink (Online service) ; Champagne, Benoît ; Deleuze, Michael S ; De Proft, Frank ; Leyssens, Tom . - Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2014 . - VI, 288 p. 158 illus., 98 illus. in color : online resource. - (Highlights in Theoretical Chemistry, ISSN 2194-8666; 6) .
ISBN : 978-3-642-41315-5
Idioma : Inglés (eng)
Palabras clave: Chemistry Physical chemistry Chemistry, and theoretical Atomic structure Molecular Spectra Theoretical Computational Atomic/Molecular Structure Clasificación: 658 Empresas. Organización de empresas Resumen: Readers of this volume can take a tour around the research locations in Belgium which are active in theoretical and computational chemistry. Selected researchers from Belgium present research highlights of their work. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry Nota de contenido: From the Contents: Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces -- Ewald-type formulas for Gaussian-basis studies of one-dimensionally periodic systems -- Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms -- Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method En línea: http://dx.doi.org/10.1007/978-3-642-41315-5 Link: https://biblioteca.cunef.edu/gestion/catalogo/index.php?lvl=notice_display&id=36175 Ejemplares
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