SOLV-DB - solvent database (National Center for Manufacturing Sciences)
J Herbert, Dielectric continuum methods for quantum chemistry, WIREs Comput Mol Sci 11, e1519 (2021)
A Klamt, The COSMO and COSMO-RS solvation models, WIREs Comput Mol Sci 2017, e1338 (2017)
C Reichardt, T Welton, Solvents and solvent effects in organic chemistry (Wiley, 2011)
Continuum solvation models in chemical physics: From theory to applications, ed B Mennucci, R Cammi (Wiley, 2007) – google
J Tomasi, B Mennucci, R Cammi, Quantum mechanical continuum solvation models, CR 105, 2999 (2005)
A Klamt, COSMO-RS: From Quantum Chemistry to Fluid Phase Thermodynamics and Drug Design (Elsevier, 2005)
A R Katritzky, D C Fara, H Yang, K Tamm, T Tamm, M Karelson, Quantitative measures of solvent polarity, CR 104, 175 (2004)
Handbook of solvents, ed G Wypych (ChemTec, 2001) – google
C J Cramer, D G Truhlar, Implicit solvation models: equilibria, structure, spectra, and dynamics, CR 99, 2161 (1999)
P Suppan, N Ghoneim, Solvatochromism (Royal Society of Chemistry, Cambridge, 1997)
A E Lutskii, V V Prezhdo, L I Degtereva, V G Gordienko, Spectroscopy of intermolecular field interactions in solutions, Russ Chem Rev 51, 802 (1982)
W Liptay, Electrochromism and solvatochromism, Angew Chem Int Ed 8, 177 (1969)
F Lipparini, G Scalmani, B Mennucci, E Cances, M Caricato, M J Frisch, A variational formulation of the polarizable continuum model, JCP 133, 014106 (2010)
G Scalmani, M J Frisch, Continuous surface charge polarizable continuum models of solvation. I. General formalism, JCP 132, 114110 (2010)
A V Marenich, C J Cramer, D G Truhlar, Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions, JPCB 113, 6378 (2009) – adds
Yu Takano, K N Houk, Benchmarking the conductor-like polarizable continuum model (CPCM) for aqueous solvation free energies of neutral and ionic organic molecules, JCTC 1, 70 (2005)
M Cossi, N Rega, G Scalmani, V Barone, Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model, JCC 24, 669 (2003)
R Cammi, C Cappelli, S Corni, J Tomasi, On the calculation of infrared intensities in solution within the polarizable continuum model, JPCA 104, 9874 (2000)
T Mineva, N Russo, E Sicilia, Solvation effects on reaction profiles by the polarizable continuum model coupled with the gaussian density functional method, JCC 19, 290 (1998)
A Klamt, G Schuurmann, COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient, J Chem Soc Perkin Trans 2, 799 (1993)
F Floris, J Tomasi, J L P Ahuir, Dispersion and repulsion contributions to the solvation energy: Refinements to a simple computational model in the continuum approximation, JCC 12, 784 (1991)
F Floris, J Tomasi, Evaluation of the dispersion contribution to the solvation energy. A simple computational model in the continuum approximation, JCC 10, 616 (1989)
T Hsu, R Berthin, A Serva, K Reeves, M Salanne, G Jeanmairet, Electron transfer of functionalized quinones in acetonitrile, JCP 157, 094103 (2022)
C Poelking, D Andrienko, Long-Range Embedding of Molecular Ions and Excitations in a Polarizable Molecular Environment, JCTC 12, 4516 (2016) – zip
E Rossini, E W Knapp, Proton Solvation in Protic and Aprotic Solvents, JCC 37, 1082 (2016)
C P Kelly, C J Cramer, D G Truhlar, Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton, JPCB 110, 16066 (2006)
H Svith, H Jensen, J Almstedt, P Andersson, T Lundback, K Daasbjerg, M Jonsson, On the nature of solvent effects on redox properties, JPCA 108, 4805 (2004)
F Santoro, J Green, L Martinez-Fernandez, J Cerezo, R Improta, Quantum and semiclassical dynamical studies of nonadiabatic processes in solution: achievements and perspectives, PCCP 23, 8181 (2021)
C M Isborn, B D Mar, B F E Curchod, I Tavernelli, T J Martinez, The charge transfer problem in density functional theory calculations of aqueously solvated molecules, JPCB 117, 12189 (2013) – coo
C Daday, C Konig, O Valsson, J Neugebauer, C Filippi, State-specific embedding potentials for excitation-energy calculations, JCTC 9, 2355 (2013)
M Dominguez, M C Rezende, Towards a unified view of the solvatochromism of phenolate betaine dyes, J Phys Org Chem 23, 156 (2010)
A Marini, A Munooz-Losa, A Biancardi, B Mennucci, What is solvatochromism?, JPCB 114, 17128 (2010)
R Improta, G Scalmani, M J Frisch, V Barone, Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach, JCP 127, 074504 (2007)
R Improta, V Barone, G Scalmani, M J Frisch, A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution, JCP 125, 054103 (2006)
G Scalmani, M J Frisch, B Mennucci, J Tomasi, R Cammi, V Barone, Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model, JCP 124, 094107 (2006)
R Cammi, S Corni, B Mennucci, J Tomasi, Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models, JCP 122, 104513 (2005)
M Cossi, V Barone, Time-dependent density functional theory for molecules in liquid solutions, JCP 115, 4708 (2001)
M Cossi, V Barone, Solvent effect on vertical electronic transitions by the polarizable continuum model, JCP 112, 2427 (2000)
L Lu, R J Lachicotte, T L Penner, J Perlstein, D G Whitten, Exciton and charge-transfer interactions in nonconjugated merocyanine dye dimers: novel solvatochromic behavior for tethered bichromophores and excimers, JACS 121, 8146 (1999)
C Laurence, P Nicolet, M T Dalati, J M Abboud, R Notario, The empirical treatment of solvent-solute interactions: 15 years of pi*, J Phys Chem 98, 5807 (1994)
M J Blandamer, M F Fox, Theory and applications of charge-transfer-to-solvent spectra, CR 70, 59 (1970)