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010   $a3-11-048136-7
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024 7 $a10.1515/9783110482065
035   $a(CKB)4100000003666390
035   $a(MiAaPQ)EBC5157803
035   $a(DE-B1597)467113
035   $a(OCoLC)1037979876
035   $a(DE-B1597)9783110482065
035   $a(Au-PeEL)EBL5157803
035   $a(CaPaEBR)ebr11566801
035   $a(EXLCZ)994100000003666390
100   $a20180612d2018      uy             0
101 0 $aeng
135   $aurcnu||||||||
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 00$aChemical synergies $efrom the lab to in silico modelling /$fedited by Nuno Bandeira, Bartosz Tylkowski
210  1$aBerlin ;$aBoston :$cDe Gruyter,$d[2018]
210  4$d©2018
215   $a1 online resource (324 pages)
311   $a3-11-048135-9 
327   $tFrontmatter --$tPreface --$tContents --$tList of Contributing Authors --$t1. Synthesis Meets Theory: Past, Present and Future of Rational Chemistry /$rFianchini, Mauro --$t2. Close Contacts at the interface: Experimental-computational synergies for solving complexity problems /$rTorras, Juan / Zanuy, David / Bertran, Oscar / Alemán, Carlos / Puiggalí, Jordi / Turón, Pau / Revilla-López, Guillem --$t3. The Halogen bond: Nature and Applications /$rCosta, Paulo J. --$t4. Effect of protonation, composition and isomerism on the redox properties and Electron (de)localization of classical polyoxometalates /$rLópez, Xavier --$t5. Modeling of Azobenzene-Based Compounds /$rMarturano, V. / Ambrogi, V. / Bandeira, N. A. G. / Tylkowski, B. / Giamberini, M. / Cerruti, P. --$t6. Gas-Phase High-Resolution molecular spectroscopy for Lav molecules /$rGulaczyk, Iwona --$t7. Computer Analysis of Potentiometric data of complexes formation in the Solution /$rJastrzab, Renata / Kaczmarek, Ma?gorzata T. / Tylkowski, Bartosz / Odani, Akira --$t8. Reactive Extraction at Liquid-Liquid Systems /$rWieszczycka, Karolina --$t9. Membrane Processes /$rStaszak, Katarzyna --$t10. The Problem of fouling in submerged membrane bioreactors - Model Validation and experimental evidence /$rTsibranska, Irene / Vlaev, Serafim / Tylkowski, Bartosz --$t11. Applicability of DFT model in reactive distillation /$rStaszak, Maciej --$tIndex
330   $aThis book gives an overview of recent integrated and inter-disciplinary approaches between chemical experiment and theory in a variety of fields, from polymer science to materials chemistry and ranging from the design of tailored properties to catalysis and reactivity, building on the well-established success of Density Functional Theory as the foremost quantum chemical method to provide qualitative and quantitative interpretation of results from the chemical laboratory. The combination of several characterization techniques with an understanding at the molecular level of chemical and physical phenomena are the main focal point of the subject matter.
606   $aChemistry, Analytic$xQuantitative
615  0$aChemistry, Analytic$xQuantitative.
676   $a545
702   $aBandeira$b Nuno A. G.
702   $aTylkowski$b Bartosz
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910796773303321
996   $aChemical synergies$93856264
997   $aUNINA