Solvatochromic probe in molecular solvents: implicit versus explicit solvent model
作者： Andrzej Eilmes
DOI: 10.1007/S00214-014-1538-X
关键词:
摘要: … implicit solvent approaches and the explicit model describe … by the difference between PCM and SMD results in Fig. 7), and … H 2 O or DMSO molecules in SMD solvent confirm the usual …
springer.com
core.ac.uk
paperity.org参考文章(42)
Oleg A. Vydrov, Gustavo E. Scuseria, Assessment of a long-range corrected hybrid functional. Journal of Chemical Physics. ,vol. 125, pp. 234109- 234109 ,(2006) , 10.1063/1.2409292
Norman L. Allinger, Yi Fan, Tereza Varnali, MM3 calculations on sulfoxides Journal of Physical Organic Chemistry. ,vol. 9, pp. 159- 167 ,(1996) , 10.1002/(SICI)1099-1395(199603)9:3<159::AID-POC759>3.0.CO;2-L
Sarom Sok, Soohaeng Y. Willow, Federico Zahariev, Mark S. Gordon, Solvent-Induced Shift of the Lowest Singlet π → π* Charge-Transfer Excited State of p-Nitroaniline in Water: An Application of the TDDFT/EFP1 Method Journal of Physical Chemistry A. ,vol. 115, pp. 9801- 9809 ,(2011) , 10.1021/JP2045564
Roberto Improta, Vincenzo Barone, Giovanni Scalmani, Michael J. Frisch, A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution The Journal of Chemical Physics. ,vol. 125, pp. 054103- 054103 ,(2006) , 10.1063/1.2222364
Dick Hartmann Douma, Bernard M’Passi-Mabiala, Ralph Gebauer, Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: the case of alizarin. Journal of Chemical Physics. ,vol. 137, pp. 154314- 154314 ,(2012) , 10.1063/1.4758877
Marco Caricato, Absorption and Emission Spectra of Solvated Molecules with the EOM-CCSD-PCM Method. Journal of Chemical Theory and Computation. ,vol. 8, pp. 4494- 4502 ,(2012) , 10.1021/CT3006997
James J. P. Stewart, Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements. Journal of Molecular Modeling. ,vol. 13, pp. 1173- 1213 ,(2007) , 10.1007/S00894-007-0233-4
Tetsuya Sakata, Yukio Kawashima, Haruyuki Nakano, Solvent effect on the absorption spectra of coumarin 120 in water: A combined quantum mechanical and molecular mechanical study. Journal of Chemical Physics. ,vol. 134, pp. 014501- 014501 ,(2011) , 10.1063/1.3506616
Richard L. Martin, NATURAL TRANSITION ORBITALS Journal of Chemical Physics. ,vol. 118, pp. 4775- 4777 ,(2003) , 10.1063/1.1558471
Christine M. Isborn, Brendan D. Mar, Basile F. E. Curchod, Ivano Tavernelli, Todd J. Martínez, The charge transfer problem in density functional theory calculations of aqueously solvated molecules. Journal of Physical Chemistry B. ,vol. 117, pp. 12189- 12201 ,(2013) , 10.1021/JP4058274