05368nam 2200649Ia 450 991083017620332120230607214044.01-280-54168-797866105416830-470-88008-20-471-45843-00-471-22065-5(CKB)111087027120346(EBL)210523(OCoLC)475918941(SSID)ssj0000127570(PQKBManifestationID)11936915(PQKBTitleCode)TC0000127570(PQKBWorkID)10061645(PQKB)10215591(MiAaPQ)EBC210523(EXLCZ)9911108702712034620000814d2001 uy 0engur|n|---|||||txtccrComputational chemistry[electronic resource] a practical guide for applying techniques to real-world problems /David C. YoungNew York Wileyc20011 online resource (408 p.)Includes glossary.0-471-33368-9 Includes bibliographical references and index.CONTENTS; 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 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 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 Fields6.3 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 Molecule9.3 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 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules12.5 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; Bibliography14. The Importance of SymmetryA 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.<liChemistryComputer simulationChemistryData processingChemistryMathematicsChemistryComputer simulation.ChemistryData processing.ChemistryMathematics.542.85542/.85Young David C.1964-514308MiAaPQMiAaPQMiAaPQBOOK9910830176203321Computational chemistry4044455UNINA02474nam0 2200517 i 450 RAV018178820251003044326.08808120341IT92-3594 20130827d1991 ||||0itac50 baitaitz01i xxxe z01nz01ncRDAcarrierLettura e interpretazione delle carte geologicheB.C.M. Butler, J.D. Belledizione italiana a cura di Elvidio Lupia Palmieri e Maurizio ParottoBolognaZanichelli1991XIII, 307 p., \6! c. di tav.ill.25 cmTrad. di Paola FrediSeguono appendici.Interpretation of geological maps.RAV0188395RAVV07427229633Carte geologicheFIRCFIC077734E526Astronomia e scienze connesse. Geografia matematica14550SCIENZE DELLA TERRA E DI ALTRI MONDI12550.223SCIENZE DELLA TERRA E DI ALTRI MONDI. PIANTE E DIAGRAMMI19551.821Carte petrograficheCarte litologicheCarte geologicheCarte petrograficheCarte geologicheCarte litologicheButler, Barry Conrad MilneRAVV07427207062820Bell, John DavidRAVV074273070351339Lupia Palmieri, ElvidioCFIV025432Parotto, MaurizioCFIV025433Lupia Palmieri, E. <geologo>RT1V046695Lupia Palmieri, ElvidioLupia-Palmieri, ElvidioSBNV057147Lupia Palmieri, ElvidioLupia Palmieri, E.SBNV057148Lupia Palmieri, ElvidioParotto, M. <1940->RT1V025551Parotto, MaurizioITIT-00000020130827IT-BN0095 IT-NA0070 NAP BU17 B Propedeutica. Formato cm. 20,1-28.NAP 0104-LT $RAV0181788Biblioteca Centralizzata di Ateneo1 v. in due copie1 v. in due copie 0104-LT 526 BUT le 0104 0000001695 VMA (bis 1 v. (2 copia)Y 20071113200711131 v. in due copie1 v. in due copie 0104-LT 526 BUT le 0104 9000001475 VMA 1 v.B 2007111320071113 01 BUInterpretation of geological maps29633UNISANNIO01821nam0 22003253i 450 TO0012758920251003044402.020070731d1955 ||||0itac50 baitaitz01i xxxe z01nz01ncRDAcarrierRelazione sull'andamento dell'azienda dal 1. luglio 1953 al 30 giugno 1954a norma dell'art. 6 della Legge 23 settembre 1920, n. 1365Ente autonomo per l'acquedotto puglieseBari[s.n.]1955Citta di CastelloUnione Arti Grafiche279 p., [11] c. di tav. di cui 6 ripieg.diagrammi, tabelle24 cm.Acquedotto puglieseFIRSBLC081045I307.1216409457COMUNITA. PIANIFICAZIONE. Comunita urbane grandi. Italia23363.61094575SERVIZI PUBBLICI E ATTIVITA CONNESSE. APPROVIGIONAMENTO IDRICO. Puglia.21363.61094575SERVIZI PUBBLICI E ATTIVITA CONNESSE. Approvvigionamento idrico. Puglia22Ente autonomo per l'acquedotto puglieseCFIV127130070333268Ente autonomo acquedotto puglieseCFIV127133Ente autonomo per l'acquedotto puglieseITIT-00000020070731IT-BN0095 NAP 01POZZO LIB.Vi sono collocati fondi di economia, periodici di ingegneria e scienze, periodici di economia e statistica e altri fondi comprendenti documenti di economia pervenuti in dono. TO00127589Biblioteca Centralizzata di Ateneo1 v. 01POZZO LIB.F. LANGELLA 1 0101 0600179265E VMA 1 v. (Precente collocazione LG 1)B 2022101020221010 01Relazione sull'andamento dell'azienda dal 1. luglio 1953 al 30 giugno 19542919853UNISANNIO03676nam 2200529zu 450 991013401030332120210807000343.0(CKB)9870000000000548(SSID)ssj0000828441(PQKBManifestationID)11442717(PQKBTitleCode)TC0000828441(PQKBWorkID)10832820(PQKB)24032491(WaSeSS)Ind00050731(oapen)https://directory.doabooks.org/handle/20.500.12854/41962(oapen)doab41962(EXLCZ)99987000000000054820160829d2011 uy itaur|||||||||||txtccrIn mechanica Aristotelis problemata exercitationesEdition Open Access2011[Place of publication not identified]epubli GmbH20111 online resource (273 p.)Sources 4 (Italian version of Sources 3): Max Planck Research Library for the History and Development of KnowledgeBibliographic Level Mode of Issuance: Monograph3-86931-960-7 _In mechanica Aristotelis problemata exercitationes_, scritte da Bernardino Baldi, vengono ristampate – provviste d'introduzione e commento – come quarto volume della collana _Sources_ della _Max Planck Research Library for the History and Development of Knowledge_, la versione Italiana di _Sources 3_. Il volume è disponibile in internet senza limitazioni d'accesso anche come pubblicazione elettronica _open-access_ all'indirizzo www.edition-open-access.de. Il testo venne pubblicato nel 1621, quattro anni dopo la morte dell’autore. Questo libro appartiene alla lunga tradizione rinascimentale concernente lo studio dei _Problemi Meccanici_ pseudo-aristotelici. A differenza della maggior parte delle altre opere scritte durante il XVI secolo, tuttavia, il testo di Baldi esprime una posizione critica nei confronti dell’approccio teorico presente nelle meccaniche pseudo-aristoteliche. Il testo delle _Exercitationes_ mostra una sistematica applicazione dei principi archimedei alla spiegazione delle questioni discusse nei _Problemi Meccanici_ e, dunque, illustra chiaramente la struttura a forma di patchwork della meccanica preclassica. Il testo, inoltre, presenta lunghe digressioni che ampliano considerevolmente i confini della meccanica. The _Exercitationes_ were first published in 1621, four years after the death of the author. The work belongs to the long tradition of studies on the pseudo-Aristotelian _Mechanical Problems_ developed during the Renaissance but, unlike most other works written during the sixteenth century, it takes a critical position against the theoretical approach of the pseudo-Aristotelian text. The _Exercitationes_ display a systematic application of Archimedean principles to the explanation of the questions discussed in _Mechanical Problems_ illustrating the patchwork character of preclassical mechanics. Moreover, Baldi's work presents lengthy digressions that considerably widen the boundaries of mechanics.Engineering & Applied SciencesHILCCApplied MathematicsHILCCearly modern periodMPRLEdition Open Accessmechanicshistory of scienceEngineering & Applied SciencesApplied MathematicsBaldi Bernardino1553-1617,29421Nenci ElioPQKBBOOK9910134010303321In mechanica Aristotelis problemata exercitationes1995638UNINA