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The Journal of Chemical Physics|November 14, 2012
Communication: An exact bound on the bridge function in integral equation theoriesStefan M Kast, Daniel TomazicJournal of Molecular Modeling|March 26, 2014
Acidity in DMSO from the embedded cluster integral equation quantum solvation modelJochen Heil, Daniel Tomazic, Simon Egbers, et al.Journal of Computer-Aided Molecular Design|January 26, 2020
The SAMPL6 challenge on predicting octanol-water partition coefficients from EC-RISM theoryNicolas Tielker, Daniel Tomazic, Lukas Eberlein, et al.Journal of Computer-Aided Molecular Design|August 25, 2016
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK <sub>a</sub>, and cyclohexane-water log DNicolas Tielker, Daniel Tomazic, Jochen Heil, et al.Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|June 6, 2003
Free energies from integral equation theories: enforcing path independenceStefan M KastThe Journal of Chemical Physics|July 23, 2004
Comment on "Comment on 'Constant temperature molecular dynamics simulations by means of a stochastic collision model. II. The harmonic oscillator' [J. Chem. Phys. 104, 3732 (1996)]" [J. Chem. Phys. 106, 1646 (1997)]Stefan M KastChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|May 14, 2004
Hybrid integral-equation/simulation models: from complexation thermodynamics to direct free energiesStefan M KastPhysical Review. E, Statistical, Nonlinear, and Soft Matter Physics|February 21, 2006
Addendum to "Free energies from integral equation theories: enforcing path independence"Stefan M KastThe Journal of Physical Chemistry. A|November 8, 2014
Solvation effects on chemical shifts by embedded cluster integral equation theoryRoland Frach, Stefan M KastThe Journal of Chemical Physics|March 23, 2015
3D RISM theory with fast reciprocal-space electrostaticsJochen Heil, Stefan M KastPageof 7