Quantum–mechanical property prediction of solvated drug molecules: what have we learned from a decade of SAMPL blind prediction challenges?
Tielker, Nicolas, Eberlein, Lukas, Hessler, Gerhard, Schmidt, K. Friedemann, Güssregen, Stefan, Kast, Stefan M.
Published in Journal of computer-aided molecular design (01.04.2021)
Published in Journal of computer-aided molecular design (01.04.2021)
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The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a , and cyclohexane-water log D
Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K Friedemann, Kast, Stefan M
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Water balance and pore structure development in cementitious materials in internal curing with modified superabsorbent polymer studied by NMR
Nestle, N., Kühn, A., Friedemann, K., Horch, C., Stallmach, F., Herth, G.
Published in Microporous and mesoporous materials (01.10.2009)
Published in Microporous and mesoporous materials (01.10.2009)
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Prediction of tautomer ratios by embedded-cluster integral equation theory
Kast, Stefan M., Heil, Jochen, Güssregen, Stefan, Schmidt, K. Friedemann
Published in Journal of computer-aided molecular design (01.04.2010)
Published in Journal of computer-aided molecular design (01.04.2010)
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Journal Article
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D
Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K. Friedemann, Kast, Stefan M.
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Integral equation theory for correcting truncation errors in molecular simulations
Kast, Stefan M., Friedemann Schmidt, K., Schilling, Bernd
Published in Chemical physics letters (06.01.2003)
Published in Chemical physics letters (06.01.2003)
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Journal Article
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pKa, and cyclohexane–water log D
Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K. Friedemann, Kast, Stefan M.
Published in Journal of computer-aided molecular design (2016)
Published in Journal of computer-aided molecular design (2016)
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Journal Article
The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK ^sub a^, and cyclohexane-water log D
Tielker, Nicolas, Tomazic, Daniel, Heil, Jochen, Kloss, Thomas, Ehrhart, Sebastian, Güssregen, Stefan, Schmidt, K Friedemann, Kast, Stefan M
Published in Journal of computer-aided molecular design (01.11.2016)
Published in Journal of computer-aided molecular design (01.11.2016)
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Journal Article
Water balance and pore structure development in cementitious materials in internal curing with modified superabsorbent polymer studied by NMR: Diffusion in Micropores
NESTLE, N, KÜHN, A, FRIEDEMANN, K, HORCH, C, STALLMACH, F, HERTH, G
Published in Microporous and mesoporous materials (2009)
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Published in Microporous and mesoporous materials (2009)
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Medium-term results of the operative treatment of patellar dislocation by the Insall method of proximal realignment
Zeichen, J., Lobenhoffer, P., Bosch, U., Friedemann, K., Tscherne, H.
Published in Der Unfallchirurg (01.06.1998)
Published in Der Unfallchirurg (01.06.1998)
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Hybrid Integral Equation/Monte Carlo Approach to Complexation Thermodynamics
Schmidt, K. Friedemann, Kast, Stefan M
Published in The journal of physical chemistry. B (20.06.2002)
Published in The journal of physical chemistry. B (20.06.2002)
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Synthese von 5-methylthio-2-thioxo-1,3-dithiol-4-carbonsäureamiden und -thiolestern, 3-Alkyl-5-bis(alkylthio)methylen-2-thioxo-1,3-4(5H)-onen sowie Röntgenkristallstrukturanalyse des 5-Methylthio-2-thioxo-1,3-dithiol-4-carbonsäure-(N-methyl-anilids)
DÖLLING, W, FRIEDEMANN, K, HEINEMANN, F, HARTUNG, H
Published in Zeitschrift für Naturforschung. B, A journal of chemical sciences (1991)
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Published in Zeitschrift für Naturforschung. B, A journal of chemical sciences (1991)
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Interim results of surgical therapy of patellar dislocation by Insall proximal reconstruction
Zeichen, J, Lobenhoffer, P, Bosch, U, Friedemann, K, Tscherne, H
Published in Der Unfallchirurg (01.06.1998)
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Published in Der Unfallchirurg (01.06.1998)
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