Metallic systems: a quantum chemist's perspective / ed. by T.C.Allison, O.Coskuner, C.A.González. - Boca Raton: Taylor & Francis, 2011. - xv, 403 p.: ill. - Bibliogr. at the end of the chapters. - Ind.: p.395-403. - ISBN 978-1-4200-6077-5  Место хранения:   054 | Международный томографический центр CO РАН | Новосибирск

Оглавление / Contents

Introduction .................................................. vii Contributors ................................................. xiii Chapter 1 First Principles DFT Studies of Metal-Based Biological and Biomimetic Systems .................... 1 Arturo Robertazzi, Alessandra Magistrato, Matteo Dal Peraro, and Paolo Carloni Chapter 2 Structural and Thermodynamic Studies of a-Synuclein Proteins Related to Parkinson's Disease: Impact of Aqueous Solution and Fe3+ Coordination .............. 29 Olivia M. Wise, Liang Xu, and Orkid Coskuner Chapter 3 Carbohydrate and Trivalent Iron Ion Interactions in the Gas Phase and in Aqueous Solution ............ 83 Orkid Coskuner and Carlos A. González Chapter 4 Aqueous Solutions of Metal Ions .................... 107 Orkid Coskuner and Thomas C. Allison Chapter 5 Structure of Liquid Metal Surfaces: A First Principles Perspective ............................. 135 Brent Walker, Nicola Marzari, and Carla Molteni Chapter 6 Some Practical Considerations for Density Functional Theory Studies of Chemistry at Metal Surfaces ........................................... 163 Rudolph J. Magyar, Ann E. Mattsson, and Peter A. Schultz Chapter 7 Computational Investigations of Metal Oxide Surfaces ........................................... 201 Emily A.A. Jarvis and Cynthia S. Lo Chapter 8 Tight Binding Methods for Metallic Systems ......... 225 Luis Rincón, Thomas C. Allison, and Carlos A. González Chapter 9 Density Functional Calculations of Metal Clusters: Structure, Dynamics, and Reactivity ...... 267 Dennis R. Saluhub, Patrizia Calaminici, Gabriel U. Gamboa, Andreas M. Köster, and J. Manuel Vásqitez Chapter 10 Density Functional Theory Calculations on Cobalt and Platinum Transition Metal Clusters ............. 341 Ali Sebetci Chapter 11 Exploring the Borderland between Physics and Chemistry: Theoretical Methods in the Study of Atomic Clusters .................................... 371 Yamil Simón-Manso, Carlos A. González, and Patricio Fuentealba Index ......................................................... 395