LEADER 01112nam a2200277 a 4500 001 991001762779707536 008 060713s2005 it 000 0 ita d 020 $a8884555973 035 $ab13423496-39ule_inst 040 $aDip.to Filologia Ling. e Lett.$bita 082 0 $a851.509 245 00$aDopo Tasso :$bpercorsi del poema eroico : atti del Convegno di studi, Urbino, 15 e 16 giugno 2004 /$ca cura di Guido Arbizzoni, Marco Faini e Tiziana Mattioli 260 $aRoma ;$aPadova :$bAntenore,$c2005 300 $aix, 554 p. ;$c22 cm 650 04$aPoesia eroica italiana$xStoria$ySec. XVII$vCongressi 650 04$aLetteratura italiana$xStoria$ySec. XVII$vCongressi 700 1 $aArbizzoni, Guido 700 1 $aFaini, Marco 700 1 $aMattioli, Tiziana 830 0$aMiscellanea erudita ;$v70 907 $a.b13423496$b14-06-22$c13-07-06 912 $a991001762779707536 945 $aLE008 LLI O XI 30$g1$i2008000094676$lle008$nMarzo$o-$pE0.00$q-$rl$s- $t0$u1$v0$w1$x0$y.i14268450$z13-07-06 996 $aDopo Tasso$9726582 997 $aUNISALENTO 998 $ale008$b13-07-06$cm$da $e-$fita$git $h0$i0 LEADER 03087nam 22005055 450 001 9910156310603321 005 20250609110055.0 010 $a9783319496283 024 7 $a10.1007/978-3-319-49628-3 035 $a(CKB)3710000000984060 035 $a(DE-He213)978-3-319-49628-3 035 $a(MiAaPQ)EBC4773670 035 $a(PPN)197456162 035 $a(MiAaPQ)EBC6241991 035 $a(EXLCZ)993710000000984060 100 $a20161224d2017 u| 0 101 0 $aeng 135 $aurnn|008mamaa 181 $ctxt$2rdacontent 182 $cc$2rdamedia 183 $acr$2rdacarrier 200 10$aTheoretical Modeling of Vibrational Spectra in the Liquid Phase /$fby Martin Thomas 205 $a1st ed. 2017. 210 1$aCham :$cSpringer International Publishing :$cImprint: Springer,$d2017. 215 $a1 online resource (XXXIV, 184 p. 65 illus., 28 illus. in color.) 225 1 $aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5053 311 08$a3-319-49627-1 311 08$a3-319-49628-X 320 $aIncludes bibliographical references at the end of each chapters. 327 $aIntroduction -- Theoretical Background -- Methodological Developments -- Applications -- Conclusion and Outlook -- Computational Details -- Mathematical Derivations -- The Method of Imaginary Time Propagation. 330 $aThis thesis provides a comprehensive description of methods used to compute the vibrational spectra of liquid systems by molecular dynamics simulations. The author systematically introduces theoretical basics and discusses the implications of approximating the atomic nuclei as classical particles. The strengths of the methodology are demonstrated through several different examples. Of particular interest are ionic liquids, since their properties are governed by strong and diverse intermolecular interactions in the liquid state. As a novel contribution to the field, the author presents an alternative route toward infrared and Raman intensities on the basis of a Voronoi tessellation of the electron density. This technique is superior to existing approaches regarding the computational resources needed. Moreover, this book presents an innovative approach to obtaining the magnetic moments and vibrational circular dichroism spectra of liquids, and demonstrates its excellent agreement with experimental reference data. 410 0$aSpringer Theses, Recognizing Outstanding Ph.D. Research,$x2190-5053 606 $aChemistry, Physical and theoretical 606 $aTheoretical and Computational Chemistry$3https://scigraph.springernature.com/ontologies/product-market-codes/C25007 615 0$aChemistry, Physical and theoretical. 615 14$aTheoretical and Computational Chemistry. 676 $a539.6 700 $aThomas$b Martin$4aut$4http://id.loc.gov/vocabulary/relators/aut$0475845 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910156310603321 996 $aTheoretical Modeling of Vibrational Spectra in the Liquid Phase$91560510 997 $aUNINA