LEADER 04142nam 22006495 450 001 9910416139403321 005 20200828205414.0 010 $a981-15-7195-3 024 7 $a10.1007/978-981-15-7195-4 035 $a(CKB)4100000011401285 035 $a(MiAaPQ)EBC6321312 035 $a(DE-He213)978-981-15-7195-4 035 $a(PPN)250213710 035 $a(EXLCZ)994100000011401285 100 $a20200828d2020 u| 0 101 0 $aeng 135 $aurcnu|||||||| 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aTheoretical Chemistry for Experimental Chemists$b[electronic resource] $ePragmatics and Fundamentals /$fby Kazuyoshi Tanaka 205 $a1st ed. 2020. 210 1$aSingapore :$cSpringer Singapore :$cImprint: Springer,$d2020. 215 $a1 online resource (201 pages) 311 $a981-15-7193-7 320 $aIncludes bibliographical references. 327 $a1. Introduction -- 2. Actual Potentials of Theoretical Chemistry: What Can Be Obtained -- 2-1 Molecular Structure -- 2-2 Chemical Bonds -- 2-3 Electronic Structures -- 2-4 Electronic Properties -- 2-5 Optical Properties -- 2-6 Mechanical Properties -- 2-7 Chemical Reaction -- 2-8 Molecular Design -- 3. Fundamentals of the Analysis Tools -- 3-1 Molecular Orbital Calculations -- 3-2 Density Functional Theory (DFT) Calculations -- 3-3 ONIOM Calculations -- 3-4 Crystal Orbital Calculations -- 3-5 Molecular Mechanics and Molecular Dynamics Calculations -- 3-6 Hints for Selection of Appropriate Calculation Methods -- 4. Toward More Sophisticated (Further) Problems -- 4-1 General Nanoscience -- 4-2 Electrochemistry -- 4-3 Catalytic Chemistry -- 4-4 Biological Themes. 330 $aThis book presents active application aspects of theoretical chemistry, and is particularly intended for experimental chemists, ranging from graduate students to more professional researchers, who are developing new materials or searching for novel properties of the materials they work with. It not only addresses the fundamental aspects of theoretical chemistry but also provides abundant examples of applications based on the electronic structure analyses of actual systems. As the book demonstrates, these analyses can deepen our understanding of a variety of chemical phenomena, including the chemical reactivities and electronic properties of substances, in a bottom-up manner. By illustrating how electronic structure analyses can be effectively applied, the book introduces readers to the impressive potential of theoretical chemistry, which they can adapt for their own purposes, and without having to suffer through a parade of complex formulae. 606 $aChemistry, Physical and theoretical 606 $aChemoinformatics 606 $aNanochemistry 606 $aPhysical chemistry 606 $aCatalysis 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 606 $aComputer Applications in Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C13009 606 $aNanochemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C33000 606 $aPhysical Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C21001 606 $aCatalysis$3https://scigraph.springernature.com/ontologies/product-market-codes/C29000 615 0$aChemistry, Physical and theoretical. 615 0$aChemoinformatics. 615 0$aNanochemistry. 615 0$aPhysical chemistry. 615 0$aCatalysis. 615 14$aTheoretical and Computational Chemistry. 615 24$aComputer Applications in Chemistry. 615 24$aNanochemistry. 615 24$aPhysical Chemistry. 615 24$aCatalysis. 676 $a541 700 $aTanaka$b Kazuyoshi$4aut$4http://id.loc.gov/vocabulary/relators/aut$0875481 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910416139403321 996 $aTheoretical Chemistry for Experimental Chemists$91954739 997 $aUNINA LEADER 01024nam0 2200253 i 450 001 VAN00065316 005 20240806100536.326 100 $a20080828d2002 |0itac50 ba 101 $aita 102 $aIT 105 $a|||| ||||| 200 1 $aˆI ‰classici della storia della psicologia$ei manifesti della psicologia americana tra Ottocento e Novecento$fa cura di Guido Cimino, Antonio M. Ferreri 210 $aRoma$cEdizioni psicologia$d2002 215 $a170 p.$cill.$d24 cm. 620 $dRoma$3VANL000360 702 1$aCimino$bGuido$3VANV017880 702 1$aFerreri$bAntonio M.$3VANV051917 712 $aEdizioni psicologia$3VANV112691$4650 801 $aIT$bSOL$c20240906$gRICA 899 $aBIBLIOTECA DEL DIPARTIMENTO DI PSICOLOGIA$1IT-CE0119$2VAN16 912 $aVAN00065316 950 $aBIBLIOTECA DEL DIPARTIMENTO DI PSICOLOGIA$d16CONS 3045 $e16VS 3513 20080828 996 $aClassici della storia della psicologia$91416643 997 $aUNICAMPANIA