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Julien J.-P., Maruani J., Mayou D., Wilson S., Delgado-Barrio G. (Eds.) Recent Advances in the Theory of Chemical and Physical Systems

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Julien J.-P., Maruani J., Mayou D., Wilson S., Delgado-Barrio G. (Eds.) Recent Advances in the Theory of Chemical and Physical Systems
Springer, Dordrecht, Netherlands, 2006. – 586 p. – ISBN: 1402045271
Advances in the Theory of Chemical and Physical Systems is a collection of 26 selected papers from the scientific presentations made at the 9th European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IX) held at Les Houches, France, in September 2004. This volume encompasses a spectrum of developing topics in which scientists place special emphasis on theoretical methods in the study of chemical and physical properties of various systems: Quantum Chemical Methods (including CC and DFT for excited states) Relativistic and Heavy-Element Systems (including radiative and nuclear effects)Complexes and Clusters (including metal complexes and clusters) Complex Systems (including quasicrystals, nanotubes and proteins).
Contents
Quantum Chemical Methods
Theory and Computation in the Study of Molecular Structure
Coupled-Cluster and Configuration-Interaction Approaches to Quasidegeneracy
Noniterative Coupled-Cluster Methods for Excited Electronic States
Excited State Self-consistent Field Theory using Even-tempered Primitive Gaussian Basis Sets
Practicable Factorized TDLDA for Arbitrary Density- and Current-Dependent Functionals
Inequalities Relating the Elements of the Second-Order Reduced
Strutinsky's Shell-Correction Method in the Extended Kohn-Sham Scheme: Application to the Ionization Potential, Electron Affinity, Electronegativity and Chemical Hardness of Atoms
Generalized Diabatic Study of Ethylene “Isomerism”
Relativistic and Heavy-Element Systems
Progress with BERTHA: a Relativistic Atomic and Molecular Structure Package
Non-standard Representations of the Dirac Equation and the Variational Method
Generalized RECP Accounting for Breit Effects: Uranium, Plutonium and Superheavy Elements 112, 113, 114
P,T-Parity Violation Effects in Polar Heavy-Atom Molecules
QED Calculation of Heavy Multicharged Ions with Account for Correlation, Radiative and Nuclear Effects
Quantum Calculation of Cooperative Muon-Nuclear Processes: Discharge of Metastable Nuclei During Negative Muon Capture
Computer Simulations in Heavy Particle Collisions
Complexes and Clusters
Study of Interaction Abilities Using an Energy Partitioning Scheme in Some Water Clusters
Ab initio van der Waals Potential Energy Surfaces. Application to Complexes of Bromine Molecule with Helium Atoms
One-Electron Pseudo-Potential Investigation of Na(3p2P)Arn Clusters: Electronically Excited Isomers and Emission Spectra
Understanding Chemical Reactions Involving Non-Adiabatic Transitions: Predissociation of the Electronically Excited Li-HF
Density Functional Studies of Noble Metal Clusters. Adsorption of O 2 and CO on Gold and Silver Clusters
Three-Gold Cluster as Proton Acceptor in Nonconventional Hydrogen Bonds O-H...Au and N-H...Au
Molecular Modelling of Metal Complexes with Open d -Shell
Complex Systems
Ab-initio Gutzwiller Method: First Application to Plutonium
Ab-initio Quantum Diffusion in Quasicrystals
Towards Nanostructured Materials: an Example of Boron Nanotubes
Stochastic Optimization Methods for Protein Folding
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