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BL
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| Record Number
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856415
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| Title & Author
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Chemical modelling.\ editors: Michael Springborg, Jan-Ole Joswig.
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| Publication Statement
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Cambridge :: Royal Society of Chemistry,, 2018
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| Series Statement
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Specialist periodical reports
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| Page. NO
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1 online resource (254 pages)
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| ISBN
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178801071X
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: 1788014383
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: 9781788010719
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: 9781788014380
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9781788010047
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| Contents
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Cover; Contents; Preface; Theoretical studies as a tool for understanding the aromatic character of porphyrinoid compounds; 1 Introduction; 2 Experimental methods; 3 Theoretical characterizations; 4 Applications; 5 Outlook; Acknowledgments; References; Atomistic modeling for molecular electronics and spintronics: successes and challenges; 1 Introduction; 2 Interplay between nuclear and electronic degrees of freedom; 3 Molecule-electrode and molecule-molecule interactions; 4 Signatures of spin in electron transport; 5 How accurate do we need to be?; 6 Conclusion; Acknowledgments; References
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AcknowledgmentsReferences; Clusters as catalysts: advantages and challenges; 1 Introduction; 2 Computational aspects; 3 Metallic clusters; 4 Catalytic reactivity of TMO clusters; 5 Outlook and challenges; Acknowledgments; References; Modeling the oxidation mechanism of pyrite and arsenopyrite â#x80;#x93; connection to acid rock drainage; 1 Introduction; 2 Methodology; 3 Pyrite and arsenopyrite â#x80;#x93; bulk and surfaces; 4 Mechanism of pyrite oxidation; 5 Oxidation mechanism of arsenopyrite; 6 Pyrite/arsenopyrite interface; 7 Final remarks; References
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Energetic processing of PAHs: isomerisation and dissociation1 Introduction; 2 Dissociation of PAHs; 3 Isomerisation vs dissociation; 4 Conclusion; References; From graphene to borophene the fascinating 2D materials; 1 Introduction; 2 Graphene; 3 Borophene; References
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Recent progress on fermionic exchange symmetry1 Introduction; 2 The generalization of the Pauli exclusion principle; 3 Physical relevance of the generalized Pauli principle; 4 Reconstructing quantum states from 1-particle information; 5 Stability of the selection rule; 6 Quasipinning and correlation energy; 7 Natural extension of Hartreeâ#x80;#x93;Fock; 8 Further applications; 9 Summary and conclusion; Appendix A: A brief history of polytopes in quantum mechanics; Acknowledgments; References; Dynamics and electronic structure of atomic clusters; 1 Introduction; 2 Results; 3 Conclusions
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| Abstract
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Chemical Modelling covers a wide range of hot topics and active areas in computational chemistry and related fields and this book provides 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 this area.
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| Subject
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Molecules-- Models.
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| Subject
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Molecules-- Models.
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| Subject
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SCIENCE-- Chemistry-- Physical Theoretical.
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| Dewey Classification
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541/.22015118
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| LC Classification
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QD480
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| Added Entry
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Joswig, Jan-Ole
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Springborg, Michael
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