onr:"swepub:oai:DiVA.org:uu-308412"
Sökning: onr:"swepub:oai:DiVA.org:uu-308412" > Accelerating QM/MM ...
- 1 av 1
- Föregående post
- Nästa post
- Till träfflistan
| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02624naa a2200337 4500 | |
| 001 | oai:DiVA.org:uu-308412 | |
| 003 | SwePub | |
| 008 | 161125s2015 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-3084122 URI |
| 024 | 7 | a https://doi.org/10.1007/978-3-319-21626-3_52 DOI |
| 040 | a (SwePub)uu | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a vet2 swepub-contenttype |
| 072 | 7 | a kap2 swepub-publicationtype |
| 100 | 1 | a Martín, M. Elenau University of Extremadura4 aut |
| 245 | 1 0 | a Accelerating QM/MM Calculations by Using the Mean Field Approximation |
| 264 | c 2015-10-14 | |
| 264 | 1 | a Cham :b Springer,c 2015 |
| 338 | a print2 rdacarrier | |
| 520 | a It is well known that solvents can modify the frequency and intensity of the solute spectral bands, the thermodynamics and kinetics of chemical reactions, the strength of molecular interactions or the fate of solute excited states. The theoretical study of solvent effects is quite complicated since the presence of the solvent introduces additional difficulties with respect to the study of analogous problems in gas phase. The mean field approximation (MFA) is used for many of the most employed solvent effect theories as it permits to reduce the computational cost associated to the study of processes in solution. In this chapter we revise the performance of ASEP/MD, a quantum mechanics/molecular mechanics method developed in our laboratory that makes use of this approximation. It permits to combine state of the art calculations of the solute electron distribution with a detailed, microscopic, description of the solvent. As examples of application of the method we study solvent effects on the absorption spectra of some molecules involved in photoisomerization processes of biological systems. | |
| 650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
| 650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
| 700 | 1 | a Sánchez, M. Luzu University of Extremadura4 aut |
| 700 | 1 | a Muñoz-Losa, Aurorau University of Extremadura4 aut |
| 700 | 1 | a Fdez. Galván, Ignacio,d 1977-u Uppsala universitet,Teoretisk kemi4 aut0 (Swepub:uu)ignga749 |
| 700 | 1 | a Aguilar, Manuel A.u University of Extremadura4 aut |
| 710 | 2 | a University of Extremadurab Teoretisk kemi4 org |
| 773 | 0 | t Quantum Modeling of Complex Molecular Systemsd Cham : Springerg , s. 135-152q <135-152z 9783319216256z 9783319216263 |
| 856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-308412 |
| 856 | 4 8 | u https://doi.org/10.1007/978-3-319-21626-3_5 |
Hitta via bibliotek
- Quantum Modeling of Complex Molecular Systems (Sök värdpublikationen i LIBRIS)
Till lärosätets databas
- 1 av 1
- Föregående post
- Nästa post
- Till träfflistan
Hitta mer i SwePub
- Av författaren/redakt...
- Martín, M. Elena
- Sánchez, M. Luz
- Muñoz-Losa, Auro ...
- Fdez. Galván, Ig ...
- Aguilar, Manuel ...
- Om ämnet
-
- NATURVETENSKAP
- NATURVETENSKAP
- och Kemi
- och Teoretisk kemi
- Artiklar i publikationen
- Quantum Modeling ...
- Av lärosätet
- Uppsala universitet
Sök utanför SwePub
- Sök vidare i:
- Google Book Search
- Google Scholar
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.
- Copyright © LIBRIS - Nationella bibliotekssystem
- LIBRIS.kb.se
