| 001 | 47321 | ||
| 005 | 20180210140916.0 | ||
| 024 | 7 | _ | |2 DOI |a 10.1007/s00214-003-0530-7 |
| 024 | 7 | _ | |2 WOS |a WOS:000220424700005 |
| 037 | _ | _ | |a PreJuSER-47321 |
| 041 | _ | _ | |a eng |
| 082 | _ | _ | |a 540 |
| 084 | _ | _ | |2 WoS |a Chemistry, Physical |
| 100 | 1 | _ | |a do Monte, S. A. |b 0 |0 P:(DE-HGF)0 |
| 245 | _ | _ | |a Solvent effects in electronically excited states using the continuum solvation model COSMO in combination with multireference configuration interaction with single and doubles (MR-CISD) |
| 260 | _ | _ | |a Berlin |b Springer |c 2004 |
| 300 | _ | _ | |a |
| 336 | 7 | _ | |a Journal Article |0 PUB:(DE-HGF)16 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 440 | _ | 0 | |a Theoretical Chemistry Accounts |x 1432-881X |0 9915 |y 2 |v 111 |
| 500 | _ | _ | |a Record converted from VDB: 12.11.2012 |
| 520 | _ | _ | |a An implementation of the COSMO continuum solvation model into the MCSCF and MR-CISD programs of the COLUMBUS program system is reported. Equilibrium solvation and non-equilibrium solvation models for the treatment of electronic excitations have been used. Solvatochromic effects have been computed for a representative set of n-pi* and pi-pi* states of formaldehyde, acrolein and pyrazine using several solvents ranging from some with apolar character to water. Agreement with experimental shifts is good within the limits of a continuum model. |
| 536 | _ | _ | |a Betrieb und Weiterentwicklung des Höchstleistungsrechners |c I03 |2 G:(DE-HGF) |0 G:(DE-Juel1)FUEK254 |x 0 |
| 588 | _ | _ | |a Dataset connected to Web of Science |
| 650 | _ | 7 | |a J |2 WoSType |
| 653 | 2 | 0 | |2 Author |a solvatochromic effects |
| 653 | 2 | 0 | |2 Author |a multireference CI |
| 653 | 2 | 0 | |2 Author |a n-pi* and pi-pi* states |
| 653 | 2 | 0 | |2 Author |a polar and apolar solvents |
| 700 | 1 | _ | |a Müller, T. |b 1 |u FZJ |0 P:(DE-Juel1)132204 |
| 700 | 1 | _ | |a Dallos, M. |b 2 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Lischka, H. |b 3 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Diedenhofen, M. |b 4 |0 P:(DE-HGF)0 |
| 700 | 1 | _ | |a Klamt, A. |b 5 |0 P:(DE-HGF)0 |
| 773 | _ | _ | |a 10.1007/s00214-003-0530-7 |g Vol. 111 |q 111 |0 PERI:(DE-600)1463180-5 |t Theoretical chemistry accounts |v 111 |y 2004 |x 1432-881X |
| 856 | 7 | _ | |u http://dx.doi.org/10.1007/s00214-003-0530-7 |
| 909 | C | O | |o oai:juser.fz-juelich.de:47321 |p VDB |
| 913 | 1 | _ | |k I03 |v Betrieb und Weiterentwicklung des Höchstleistungsrechners |l Wissenschaftliches Rechnen |b Information |0 G:(DE-Juel1)FUEK254 |x 0 |
| 914 | 1 | _ | |a Nachtrag |y 2004 |
| 915 | _ | _ | |0 StatID:(DE-HGF)0010 |a JCR/ISI refereed |
| 920 | 1 | _ | |k ZAM |l Zentralinstitut für Angewandte Mathematik |d 31.12.2007 |g ZAM |0 I:(DE-Juel1)VDB62 |x 0 |
| 970 | _ | _ | |a VDB:(DE-Juel1)74647 |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a ConvertedRecord |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| 980 | _ | _ | |a UNRESTRICTED |
| 981 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|
guest ::