Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Table des matières
Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds; Atomistic modeling for molecular electronics and spintronics: successes and challenges; Recent progress on fermionic exchange symmetry; Dynamics and electronic structure of atomic clusters; Clusters as catalysts: advantages and challenges; Modeling the oxidation mechanism of pyrite and arsenopyrite – connection to acid rock drainage; Energetic processing of PAHs: isomerisation and dissociation; From graphene to borophene the fascinating 2D materials
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