LEADER 00784nam 2200277 450 001 9911013076203321 005 20250711090317.0 010 $a9791259792501 100 $a20250711d2024----u y0engy50 ba 101 0 $aita$cita 102 $aIT 105 0 $aa 00 200 1 $aDove sono i pacifisti?$ftesti di Roberto Vicaretti$gillustrazioni di Mauro Biani 210 $aBusto Arsizio$cPeople$d2024 215 $a106 p.$cill.$d21 cm 225 1 $aTracce 610 0 $aPacifismo 676 $a741.5945$v23$zita 700 1$aVicaretti,$bRoberto$01075095 702 1$aBiani,$bMauro 801 0$aIT$bUNINA$gREICAT$2UNIMARC 912 $a9911013076203321 952 $aSOC 1058$b1735/2025$fFSPBC 959 $aFSPBC 996 $aDove sono i pacifisti$94404336 997 $aUNINA LEADER 05487nam 2200709Ia 450 001 9911019196703321 005 20200520144314.0 010 $a9786610541683 010 $a9781280541681 010 $a1280541687 010 $a9780470880081 010 $a0470880082 010 $a9780471458432 010 $a0471458430 010 $a9780471220657 010 $a0471220655 035 $a(CKB)111087027120346 035 $a(EBL)210523 035 $a(OCoLC)475918941 035 $a(SSID)ssj0000127570 035 $a(PQKBManifestationID)11936915 035 $a(PQKBTitleCode)TC0000127570 035 $a(PQKBWorkID)10061645 035 $a(PQKB)10215591 035 $a(MiAaPQ)EBC210523 035 $a(Perlego)2756762 035 $a(EXLCZ)99111087027120346 100 $a20000814d2001 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 10$aComputational chemistry $ea practical guide for applying techniques to real-world problems /$fDavid C. Young 210 $aNew York $cWiley$dc2001 215 $a1 online resource (408 p.) 300 $aIncludes glossary. 311 08$a9780471333685 311 08$a0471333689 320 $aIncludes bibliographical references and index. 327 $aCONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Mo?ller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction 327 $a3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hu?ckel; 4.2 Extended Hu?ckel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 327 $a6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 327 $a9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Lo?wdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 327 $a12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 327 $a14. The Importance of Symmetry 330 $aA practical, easily accessible guide for bench-top chemists, this book focuses on accurately applying computational chemistry techniques to everyday chemistry problems.Provides nonmathematical explanations of advanced topics in computational chemistry.Focuses on when and how to apply different computational techniques.Addresses computational chemistry connections to biochemical systems and polymers.Provides a prioritized list of methods for attacking difficult computational chemistry problems, and compares advantages and disadvantages of various approximation techniques.