LEADER 03149nam  2200457   450 
001 9910467474003321
005 20200520144314.0
010   $a3-11-056695-8
010   $a3-11-056819-5
024 7 $a10.1515/9783110568196
035   $a(CKB)4100000007389774
035   $a(MiAaPQ)EBC5674957
035   $a(DE-B1597)488363
035   $a(OCoLC)1083626821
035   $a(DE-B1597)9783110568196
035   $a(Au-PeEL)EBL5674957
035   $a(EXLCZ)994100000007389774
100   $a20190226d2019      uy             0
101 0 $aeng
135   $aurcnu||||||||
181   $ctxt$2rdacontent
182   $cc$2rdamedia
183   $acr$2rdacarrier
200 00$aDensity functional theory $eadvances in applications /$fedited by Ponnadurai Ramasami
210  1$aBerlin ;$aBoston, Massachusetts :$cDe Gruyter,$d[2019]
210  4$dİ2019
215   $a1 online resource (248 pages)
311   $a3-11-056675-3 
327   $tFrontmatter -- $tPreface -- $tContents -- $tList of Contributing authors -- $t1. Optical properties of monolayer BeC under an external electric field: A DFT approach / $rChowdhury, Suman / Jana, Debnarayan -- $t2. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus / $rRhyman, Lydia / Tursun, Mahir / Abdallah, Hassan H. / Choong, Yee Siew / Parlak, Cemal / Kharkar, Prashant / Ramasami, Ponnadurai -- $t3. Potential thermally activated delayed fluorescence properties of a series of 2,3-dicyanopyrazine based compounds / $rGümü?, Ay?egül / Gümü?, Selçuk -- $t4. ?-Al2O3:Ce3+Cu2+ as a phosphor material; DFT+U and experimental approach -- $t5. A DFT perspective analysis of optical properties of defected germanene mono-layer / $rDhar, Namrata / Jana, Debnarayan -- $t6. DFT studies on storage and adsorption capacities of gases on MOFs / $rGulati, Archa / Kakkar, Rita -- $t7. Metastability of the boron-vacancy complex in silicon: Insights from hybrid functional calculations / $rOuma, Cecil N.M. / Meyer, Walter E. -- $t8. Molecular structure and vibrational spectra of 2-(4-bromophenyl)-3-(4-hydroxyphenyl) 1,3-thiazolidin-4-one and its selenium analogue: Insights using HF and DFT methods / $rKavitha, Helen P. / Rhyman, Lydia / Ramasami, Ponnadurai -- $t9. Complexes between core-modified porphyrins ZnP(X)4 (X = P and S) and small semiconductor nanoparticle Zn6S6: are they possible? / $rKuznetsov, Aleksey E. -- $t10. DFT computations on vibrational spectra: Scaling procedures to improve the wavenumbers / $rPalafox, M. Alcolea -- $t11. Substituent effects on linear and nonlinear optical properties of fluorescent (E)-2-(4-halophenyl)-7- arlstyrylimidazo[1,2-A] pyridine: spectroscopic and computational methods / $rJadhav, Siddheshwar D. / Ramasami, Ponnadurai / Sekar, Nagaiyan -- $tIndex
606   $aDensity wave theory
608   $aElectronic books.
615  0$aDensity wave theory.
676   $a523.112
702   $aRamasami$b Ponnadurai
801  0$bMiAaPQ
801  1$bMiAaPQ
801  2$bMiAaPQ
906   $aBOOK
912   $a9910467474003321
996   $aDensity functional theory$9751930
997   $aUNINA