LEADER 05531nam 2200685Ia 450 001 9910143552303321 005 20230617002417.0 010 $a1-280-27542-1 010 $a9786610275427 010 $a0-470-24710-X 010 $a0-471-72089-5 010 $a0-471-72088-7 035 $a(CKB)1000000000355397 035 $a(EBL)227552 035 $a(OCoLC)808039969 035 $a(SSID)ssj0000237635 035 $a(PQKBManifestationID)11202962 035 $a(PQKBTitleCode)TC0000237635 035 $a(PQKBWorkID)10193267 035 $a(PQKB)10584191 035 $a(MiAaPQ)EBC227552 035 $a(Au-PeEL)EBL227552 035 $a(CaPaEBR)ebr10304724 035 $a(CaONFJC)MIL27542 035 $a(EXLCZ)991000000000355397 100 $a20050106d2005 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aReviews in computational chemistry$hVolume 21$b[electronic resource] /$fedited by Kenny B. Lipkowitz, Raima Larter, and Thomas R. Cundari ; editor emeritus Donald B. Boyd 210 $aHoboken, NJ $cWiley-VCH$dc2005 215 $a1 online resource (475 p.) 225 1 $aReviews in Computational Chemistry ;$vv.21 300 $aDescription based upon print version of record. 311 $a0-471-68239-X 320 $aIncludes bibliographical references and indexes. 327 $aReviews in Computational Chemistry Volume 21; Preface; Contents; Contributors; Contributors to Previous Volumes; 1. Ab Initio Quantum Simulation in Solid State Chemistry; Introduction; Translation Invariance Properties in a Crystal; The Direct Lattice; The Reciprocal Lattice; Bloch Theorem and Periodic Boundary Conditions; One-Electron Electrostatic Hamiltonian; Discussion of Band Structure Through a Few Simple Examples; A Monoatomic Linear Chain; A Two-Dimensional Periodic Example: Graphite; Three-Dimensional Periodic Examples; From the Band Structure to the Total Energy 327 $aUse of Symmetry in Reciprocal SpaceTotal Energy, Energy Differences, and Derivatives; Cohesive Energy; Polymorphism; Magnetic Phases; Positional Isomorphous Phases; Energy Derivatives; Modeling Surfaces and Interfaces; The Slab Model; Specifying the Surface Plane-Miller Indices; Choosing the Surface Termination; Surface Formation Energy and Stability; Surface Relaxation and Reconstruction; Vicinal Surfaces-Modeling Steps and Kinks; Adsorption on Surfaces; Interfaces; Modeling Defective Systems; Defects in Solids; How to Model a Defect; The Supercell Approach; Defect Formation Energy; Examples 327 $aAcknowledgmentsAppendix 1: Available Periodic Programs; Appendix 2: Performance of the Periodic Program Crystal; Appendix 3: Acronyms; References; 2. Molecular Quantum Similarity: Theory and Applications; Introduction; Basic Elements of Molecular Similarity; The Electron Density as Molecular Descriptor; Molecular Quantum Similarity; Extension to Other Operators; Stochastic Manipulations and Graphical Representations of the Similarity Matrix; Electron Densities for Molecular Quantum Similarity; The Alignment Issue in Molecular Quantum Similarity; Statement of the Problem 327 $aQuantum Similarity Maximization-MaxiSim and QSSAStructural Alignment; Comparison of Alignment Techniques; Quantum Similarity Indices; Quantum Atoms-in-Molecules Similarity; The Hirshfeld Approach; AIM-Based Methods; Atom-Centered Basis Function Approach; Physical Connotations of (Self) Similarity Measures; Chirality and the Holographic Electron Density Theorem; Mathematical Aspects of Quantum Similarity; The Cramer Steroid Set-A Worked Out Example of MQS; Conclusions; Acknowledgments; References; 3. Enumerating Molecules; Enumerating Molecules: Why; Enumerating Molecules: How 327 $aFrom Graph Theory to ChemistryCounting Structures: How Many Isomers Has Decane?; Enumerating Structures: Are There any Isomers of Decane Having Seven Methyl Groups?; Enumerating Labeled and Unlabeled Graphs; Enumerating Molecules; Sampling Structures: What is the Decane Isomer With the Highest Boiling Point?; Sampling Labeled and Unlabeled Graphs; Sampling Molecules; Enumerating Molecules: What are the Uses?; Chemical Information; Structure Elucidation; Combinatorial Library Design; Molecular Design with Inverse-QSAR; Conclusion and Future Directions; Acknowledgments; References 327 $a4. Variable Selection-Spoilt for Choice? 330 $aREVIEWS IN COMPUTATIONAL CHEMISTRYKenny B. Lipkowitz, Raima Larter, and Thomas R. CundariThis volume, like those prior to it, features chapters by experts in various fields of computational chemistry. TOPICS COVERED IN Volume 21 iNCLUDE AB INITIO QUANTUM SIMULATION IN SOLID STATE CHEMISTRY; MOLECULAR QUANTUM SIMILARITY; ENUMERATING MOLECULES; VARIABLE SELECTION; BIOMOLECULAR APPLICATIONS OF POISSON-BOLTZMANN METHODS; AND DATA SOURCES AND COMPUTATIONAL APPROACHES FOR GENERATING MODELS OF GENE REGULATORY NETWORKS.FROM REVIEWS OF THE SERIES""Reviews in Computational Chemis 410 0$aReviews in Computational Chemistry 606 $aChemistry$xData processing 606 $aChemistry$xMathematics 615 0$aChemistry$xData processing. 615 0$aChemistry$xMathematics. 676 $a542.85 676 $a542/.8 701 $aLipkowitz$b Kenny B$0855564 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910143552303321 996 $aReviews in computational chemistry$92263413 997 $aUNINA