Bøger i Topics in Molecular Organizati serien

Volume 1: General Introduction to Molecular Sciences Volume 2: Physical Aspects of Molecular Systems Volume 3: Electronic Structure and Chemical Reactivity Volume 4: Molecular Phenomena in Biological Sciences

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint. The first part focuses on fundamental concepts of quantum chemistry, covering MCSCF theory, perturbation treatments, basis set developments, density matrices, wave function instabilities to correlation effects, and momentum space theory. The second part is devoted to more practical studies, ranging from the characterisation of exotic interstellar molecules, the accurate determination of spectroscopic constants, excited states structures and EPR parameters through photochemical and charge-transfer processes, cluster chemistry and fullerenes, muonium chemistry, to the possible prediction of the response of materials to electric fields in view of nonlinear optical applications. Audience: Graduate students and researchers whose work involves quantum chemistry, molecular physics, and materials modelling.

Session 1: Fracture of Ceramics with Process Zone.- Fracture Properties of SiC-Based Particulate Composites.- Crack Bridging Processes in Toughened Ceramics.- Fracture Process Zone in Concrete and Ceramics - A Matter of Scaling.- Report on Session 1: Fracture of Ceramics with Process Zone.- Session 2: Fracture in Concrete and Rock.- Microcracking and Damage in Concrete.- Cracking, Damage and Fracture in Stressed Rock: A Holistic Approach.- Test Methods for Determining Mode I Fracture Toughness of Concrete.- Report on Session 2: Fracture in Concrete and Rock.- Session 3: Theoretical Fracture Mechanics Considerations.- Rate Effect, Size Effect and Nonlocal Concepts for Fracture of Concrete and Other Quasi-Brittle Materials.- Micromechanics of Deformation in Rocks.- Asymptotic Analysis of Cohesive Cracks and its Relation with Effective Elastic Cracks.- Reporter's Summary: Session 3, Theoretical Fracture Mechanics Considerations.- Session 4: Experimental Observations.- Microstructure, Toughness Curves and Mechanical Properties of Alumina Ceramics.- Creep Damage Mechanisms in Hot-Pressed Alumina.- Study of the Fracture Process in Mortar with Laser Holographic Measurements.- Reporter's Comments on Session 4 - Experimental Observations.- Session 5: Experimental Methods to Assess Damage.- The Fracture Process Zone in Concrete.- Characterization of the Fracture Behavior of Ceramics Through Analysis of Crack Propagation Studies.- A Review of Experimental Methods to Assess Damage During Fracture of Rock, Concrete and Reinforced Composites.- Similarities Between Fracture Processes in Concrete, Rock and Ceramics: Recorders Report to Session 5 'Experimental Methods to Assess Damage.- Session 6: Theoretical Micromechanics Based Models.- A Review of Some Theories of Toughening Mechanisms in Quasi-Brittle Materials.- On the Form of Micromechanical Models of the Brittle Deformation of Solids.- On the Relationship Between Fracturing of A Microcracking Solid and its Effective Elastic Constants.- Report of Session 6: Theoretical Micromechanics Based Models.- Session 7: Fracture Process in Fiber Reinforced Ceramics.- Determination of Fiber-Matrix Interfacial Properties of Importance to Ceramic Composite Toughening.- Quasi-Ductile Behaviour of Carbon-Reinforced Carbon.- The Fracture Resistance and Brittle Matrix Composites.- Session 7 Discussion.- Session 8: Fracture Toughness of Fiber-Reinforced Cement Composites.- Research Challenges in Toughness Development of Fiber Reinforced Cementitious Composites.- Failure Characterisation of Fibre-Reinforced Cement Composites with R-Curve Characteristics.- Characterization of Interfacial Bond in FRC Materials.- Summary of Session 8: Fracture Toughness of Fiber-Reinforced Cement Composites.- Session 9: Strain Rate, Thermal, Time and Fatigue Effects.- Growth of Discrete Cracks in Concrete under Fatigue Loading.- Creep and Creep Rupture of Structural Ceramics.- Fracture of Concrete at High Strain-Rate.- Summary of Session 9: Strain Rate, Thermal, Time, and Fatigue Effects.- Author Index.