메뉴 건너뛰기




Volumn , Issue , 2005, Pages

COSMO-RS

Author keywords

[No Author keywords available]

Indexed keywords


EID: 76549135535     PISSN: None     EISSN: None     Source Type: Book    
DOI: None     Document Type: Book
Times cited : (9)

References (186)
  • 1
    • 84961980743 scopus 로고
    • COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A., Schüürmann G. COSMO: A new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2:799-805.
    • (1993) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 799-805
    • Klamt, A.1    Schüürmann, G.2
  • 2
    • 84961976147 scopus 로고
    • Incorporation of solvation effects into density functional calculations of molecular energies and geometries
    • Andzelm J., Kölmel C., Klamt A. Incorporation of solvation effects into density functional calculations of molecular energies and geometries. J. Chem. Phys. 1995, 103:9312-9320.
    • (1995) J. Chem. Phys. , vol.103 , pp. 9312-9320
    • Andzelm, J.1    Kölmel, C.2    Klamt, A.3
  • 3
    • 84961976178 scopus 로고    scopus 로고
    • GAMESS/COSMO First principle implementation of solvent effects without outlying charge error
    • Baldridge K., Klamt A., GAMESS/COSMO First principle implementation of solvent effects without outlying charge error. J. Chem. Phys. 1997, 106:6622-6633.
    • (1997) J. Chem. Phys. , vol.106 , pp. 6622-6633
    • Baldridge, K.1    Klamt, A.2
  • 4
    • 0034656445 scopus 로고    scopus 로고
    • COSMO-implementation in Turbomole: Extension of an efficient quantum chemical code towards liquid systems
    • Schäfer A., Klamt A., Sattel D., Lohrenz J.C.W., Eckert F. COSMO-implementation in Turbomole: Extension of an efficient quantum chemical code towards liquid systems. Phys. Chem. Chem. Phys. 2000, 2:2187-2193.
    • (2000) Phys. Chem. Chem. Phys. , vol.2 , pp. 2187-2193
    • Schäfer, A.1    Klamt, A.2    Sattel, D.3    Lohrenz, J.C.W.4    Eckert, F.5
  • 5
    • 33748485385 scopus 로고    scopus 로고
    • Calculation of UV/Vis-spectra in solution
    • Klamt A. Calculation of UV/Vis-spectra in solution. J. Phys. Chem. 1996, 100:3349.
    • (1996) J. Phys. Chem. , vol.100 , pp. 3349
    • Klamt, A.1
  • 6
    • 0030575967 scopus 로고    scopus 로고
    • Treatment of the outlying charge in continuum solvation models
    • Klant A., Jonas V. Treatment of the outlying charge in continuum solvation models. J. Chem. Phys. 1996, 105:9972-9981.
    • (1996) J. Chem. Phys. , vol.105 , pp. 9972-9981
    • Klant, A.1    Jonas, V.2
  • 8
    • 84985644088 scopus 로고
    • Vorhersage von Gaslo die;slichkeiten und Verteilungskoeffizienten aufgrund einer vereinfachten molekulardynamischen Methode (COSMO)
    • Maaßen S., Arlt W., Klamt A. Vorhersage von Gaslöslichkeiten und Verteilungskoeffizienten aufgrund einer vereinfachten molekulardynamischen Methode (COSMO). Chemie-Ingenieur-Technik 1995, 67:476-479.
    • (1995) Chemie-Ingenieur-Technik , vol.67 , pp. 476-479
    • Maaßen, S.1    Arlt, W.2    Klamt, A.3
  • 9
    • 33751157086 scopus 로고
    • Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena
    • Klamt A. Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena. J. Phys. Chem. 1995, 99:2224-2235.
    • (1995) J. Phys. Chem. , vol.99 , pp. 2224-2235
    • Klamt, A.1
  • 10
  • 12
    • 0034725477 scopus 로고    scopus 로고
    • COSMO-RS, A novel and efficient method for the a priori prediction of thermophysical data of liquids
    • Klamt A., Eckert F., COSMO-RS A novel and efficient method for the a priori prediction of thermophysical data of liquids. Fluid Phase Equilib. 2000, 172:43.
    • (2000) Fluid Phase Equilib. , vol.172 , pp. 43
    • Klamt, A.1    Eckert, F.2
  • 13
    • 0011983257 scopus 로고    scopus 로고
    • COSMO-RS A novel way from quantum chemistry to free energy solubility, and general QSAR-descriptors for partitioning
    • Pous Science, Barcelona
    • Klamt A., Eckert F., COSMO-RS A novel way from quantum chemistry to free energy solubility, and general QSAR-descriptors for partitioning. Rational Approaches to Drug Design 2001, Pous Science, Barcelona.
    • (2001) Rational Approaches to Drug Design
    • Klamt, A.1    Eckert, F.2
  • 14
    • 0035061949 scopus 로고    scopus 로고
    • COSMO-RS: A novel view to physiological solvation and partition questions
    • Klamt A., Eckert F., Hornig M. COSMO-RS: A novel view to physiological solvation and partition questions. J. Comp.-Aid. Mol. Design 2001, 15:355.
    • (2001) J. Comp.-Aid. Mol. Design , vol.15 , pp. 355
    • Klamt, A.1    Eckert, F.2    Hornig, M.3
  • 15
    • 0037196325 scopus 로고    scopus 로고
    • Prediction of aqueous solubility of drugs and pesticides with COSMO-RS
    • Klamt A., Eckert F., Hornig M., Beck M., Bürger T. Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. J. Comp. Chem. 2002, 23:275-281.
    • (2002) J. Comp. Chem. , vol.23 , pp. 275-281
    • Klamt, A.1    Eckert, F.2    Hornig, M.3    Beck, M.4    Bürger, T.5
  • 16
    • 0036557997 scopus 로고    scopus 로고
    • Use of COSMO-RS for the prediction of adsorption equilibria
    • Mehler C., Klamt A., Peukert W. Use of COSMO-RS for the prediction of adsorption equilibria. AICHE J. 2002, 48:1093-1099.
    • (2002) AICHE J. , vol.48 , pp. 1093-1099
    • Mehler, C.1    Klamt, A.2    Peukert, W.3
  • 17
    • 0036771997 scopus 로고    scopus 로고
    • The surface pair activity coefficient equation: Alternative to conventional activity coefficient models
    • Klamt A., Krooshof G.J.P., Taylor R. The surface pair activity coefficient equation: Alternative to conventional activity coefficient models. AICHE J 2002, 48:2332-2349.
    • (2002) AICHE J , vol.48 , pp. 2332-2349
    • Klamt, A.1    Krooshof, G.J.P.2    Taylor, R.3
  • 18
    • 0035897465 scopus 로고    scopus 로고
    • Validation of the COSMO-RS method: Six binary systems
    • Eckert F., Klamt A. Validation of the COSMO-RS method: Six binary systems. Ind. Eng. Chem. Res. 2001, 40:2371.
    • (2001) Ind. Eng. Chem. Res. , vol.40 , pp. 2371
    • Eckert, F.1    Klamt, A.2
  • 19
    • 0036473751 scopus 로고    scopus 로고
    • Fast solvent screening via quantum chemistry: The COSMO-RS approach
    • Eckert F., Klamt A. Fast solvent screening via quantum chemistry: The COSMO-RS approach. AIChE J. 2002, 48:369-385.
    • (2002) AIChE J. , vol.48 , pp. 369-385
    • Eckert, F.1    Klamt, A.2
  • 20
    • 0036889159 scopus 로고    scopus 로고
    • Prediction of soil sorption coefficients with COSMO-RS
    • Klamt A., Diedenhofen M. Prediction of soil sorption coefficients with COSMO-RS. Environ. Toxicol. Chem. 2002, 21:2562-2566.
    • (2002) Environ. Toxicol. Chem. , vol.21 , pp. 2562-2566
    • Klamt, A.1    Diedenhofen, M.2
  • 21
    • 0036864321 scopus 로고    scopus 로고
    • A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt
    • Zissimos A., Abraham M.A., Klamt A., Eckert F. A comparison between the two general sets of linear free energy descriptors of Abraham and Klamt. J. Chem. Inf. Comput. Sci. 2002, 42:1320-1331.
    • (2002) J. Chem. Inf. Comput. Sci. , vol.42 , pp. 1320-1331
    • Zissimos, A.1    Abraham, M.A.2    Klamt, A.3    Eckert, F.4
  • 22
    • 0038030978 scopus 로고    scopus 로고
    • Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS
    • Klamt A. Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS. Fluid Phase Equilib. 2003, 206:223-235.
    • (2003) Fluid Phase Equilib. , vol.206 , pp. 223-235
    • Klamt, A.1
  • 23
    • 1642323545 scopus 로고    scopus 로고
    • Prediction of vapor liquid equilibria using COSMOtherm
    • Klamt A., Eckert F. Prediction of vapor liquid equilibria using COSMOtherm. Fluid Phase Equilib 2004, 217:53-57.
    • (2004) Fluid Phase Equilib , vol.217 , pp. 53-57
    • Klamt, A.1    Eckert, F.2
  • 24
    • 0038501997 scopus 로고    scopus 로고
    • Prediction of halocarbon thermodynamics with COSMO-RS
    • Eckert F., Klamt A. Prediction of halocarbon thermodynamics with COSMO-RS. Fluid Phase Equilib. 2003, 210:117-141.
    • (2003) Fluid Phase Equilib. , vol.210 , pp. 117-141
    • Eckert, F.1    Klamt, A.2
  • 25
  • 26
    • 0038022728 scopus 로고    scopus 로고
    • Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS
    • Diedenhofen M., Eckert F., Klamt A. Prediction of infinite dilution activity coefficients of organic compounds in ionic liquids using COSMO-RS. J. Chem. Eng. Data 2003, 48:475-479.
    • (2003) J. Chem. Eng. Data , vol.48 , pp. 475-479
    • Diedenhofen, M.1    Eckert, F.2    Klamt, A.3
  • 27
    • 0242540027 scopus 로고    scopus 로고
    • First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa scale
    • Klamt A., Eckert F., Diedenhofen M., Beck M.E. First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa scale. J. Phys. Chem. A 2003, 107:9380-9386.
    • (2003) J. Phys. Chem. A , vol.107 , pp. 9380-9386
    • Klamt, A.1    Eckert, F.2    Diedenhofen, M.3    Beck, M.E.4
  • 28
    • 84882094122 scopus 로고    scopus 로고
    • Successful applications of COSMO-RS in process modeling
    • November
    • Klamt A., Hofmann-Jovic G. Successful applications of COSMO-RS in process modeling. AIChE conference November 2002.
    • (2002) AIChE conference
    • Klamt, A.1    Hofmann-Jovic, G.2
  • 29
    • 84882218714 scopus 로고    scopus 로고
    • COSMOtherm program, COSMOlogic GmbH amp;CoKG, Leverkusen
    • COSMOtherm program, COSMOlogic GmbH&CoKG, Leverkusen 1999.
    • (1999)
  • 30
    • 84882069227 scopus 로고    scopus 로고
    • COSMObase database, COSMOlogic GmbH amp;CoKG, Leverkusen, Germany
    • COSMObase database, COSMOlogic GmbH&CoKG, Leverkusen, Germany 1999.
    • (1999)
  • 31
    • 84882089063 scopus 로고    scopus 로고
    • The use of surface charges from DFT calculations to predict intestinal absorption.
    • (submitted)
    • A. Klamt, M. Diedenhofen, R. Jones and P. C. Connolly, The use of surface charges from DFT calculations to predict intestinal absorption. J. Chem. Inf. Model., (submitted).
    • J. Chem. Inf. Model.
    • Klamt, A.1    Diedenhofen, M.2    Jones, R.3    Connolly, P.C.4
  • 32
    • 84882178804 scopus 로고    scopus 로고
    • Calculation of solvent effects on reactivity by COSMO-RS
    • November, presentation 361 h.
    • Klamt A., Eckert F. Calculation of solvent effects on reactivity by COSMO-RS. Presented at AICHE annual meeting November 2001, presentation 361 h.
    • (2001) Presented at AICHE annual meeting
    • Klamt, A.1    Eckert, F.2
  • 40
    • 0004107550 scopus 로고    scopus 로고
    • Prentice-Hall, Upper Saddle River, NJ
    • Levine I.N. Quantum Chemistry 2000, Prentice-Hall, Upper Saddle River, NJ.
    • (2000) Quantum Chemistry
    • Levine, I.N.1
  • 54
    • 0002522655 scopus 로고
    • Continuum solvation models: classical and quantum mechanical implementations
    • VCH Publishers, New York, K.B. Lipkowitz, D.B. Boyd (Eds.)
    • Cramer C.J., Truhlar D.G. Continuum solvation models: classical and quantum mechanical implementations. Reviews in Computational Chemistry 1995, Vol. 6. VCH Publishers, New York. K.B. Lipkowitz, D.B. Boyd (Eds.).
    • (1995) Reviews in Computational Chemistry , vol.6
    • Cramer, C.J.1    Truhlar, D.G.2
  • 74
    • 0003901747 scopus 로고
    • Fujitsu Ltd., Tokyo, Japan
    • Stewart J.J.P. MOPAC93 1993, Fujitsu Ltd., Tokyo, Japan.
    • (1993) MOPAC93
    • Stewart, J.J.P.1
  • 75
    • 84882081024 scopus 로고    scopus 로고
    • AMPACTM, Semichem, Inc., KS 66222-0649, USA.
    • AMPACTM, 1997-2004 Semichem, Inc., Shawnee Mission, KS 66222-0649, USA.
    • (1997) Shawnee Mission
  • 81
    • 0003550390 scopus 로고
    • Biosym Technologies, San Diego, CA
    • DMol, version 950 1995, Biosym Technologies, San Diego, CA.
    • (1995) DMol, version 950
  • 98
    • 84960931143 scopus 로고    scopus 로고
    • Linear-scaling COSMO, as implemented in Mopac
    • A. Bliznyuk, Linear-scaling COSMO, as implemented in Mopac 2002 [59].
    • (2002) , vol.59
    • Bliznyuk, A.1
  • 104
    • 84960870401 scopus 로고    scopus 로고
    • personal communication.
    • M. Krack and M. Parrinello, 2003, personal communication.
    • (2003)
    • Krack, M.1    Parrinello, M.2
  • 112
    • 0004025391 scopus 로고
    • Oxford University Press, Oxford
    • Guggenheim E.A. Mixtures 1952, Oxford University Press, Oxford.
    • (1952) Mixtures
    • Guggenheim, E.A.1
  • 126
    • 84960871595 scopus 로고    scopus 로고
    • http://www.cosmologic.de/visualization.html.
  • 128
    • 84960846562 scopus 로고    scopus 로고
    • http://www.biobyte.com.
  • 137
    • 0347417134 scopus 로고    scopus 로고
    • For a review see
    • Welton T. Chem. Rev. 1999, 99:2071. For a review see.
    • (1999) Chem. Rev. , vol.99 , pp. 2071
    • Welton, T.1
  • 143
    • 84960936337 scopus 로고    scopus 로고
    • Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors
    • K. Rose, L.H. Hall, L. Hall and L.B. Kier, Modeling Blood-Brain Barrier Partitioning Using Topological Structure Descriptors, MDL-Whitepaper, 2003.
    • (2003) MDL-Whitepaper
    • Rose, K.1    Hall, L.H.2    Hall, L.3    Kier, L.B.4
  • 146
    • 25144438557 scopus 로고    scopus 로고
    • Charakterisierung heterogener Feststoffoberfla die;chen durch Erweiterung eines dielektrischen Kontinuumsmodells
    • Mehler C. Charakterisierung heterogener Feststoffoberflächen durch Erweiterung eines dielektrischen Kontinuumsmodells. PhD Thesis: Technical University of Munich 2003, http://www.tumb1.biblio.tu-muenchen.de/publ/diss/mw/2003/mehler.pdf.
    • (2003) PhD Thesis: Technical University of Munich
    • Mehler, C.1
  • 153
  • 154
    • 0001105616 scopus 로고
    • Permeability and Diffusion Data
    • Wiley, New York, J. Branderup, E.H. Immergut (Eds.)
    • Pauly S. Permeability and Diffusion Data. Polymer Handbook 1975, 547ff. Wiley, New York. 2nd ed. J. Branderup, E.H. Immergut (Eds.).
    • (1975) Polymer Handbook
    • Pauly, S.1
  • 156
    • 84960910781 scopus 로고    scopus 로고
    • http://www.indigo1.biop.ox.ac.uk/tieleman/projects.html#micelles.
  • 157
    • 0033030567 scopus 로고    scopus 로고
    • Dynamical properties of phospholipid bilayers from computer simulation
    • Essmann U., Berkowitz M.L. Dynamical properties of phospholipid bilayers from computer simulation. Biophys. J. 1999, 76:2081-2089.
    • (1999) Biophys. J. , vol.76 , pp. 2081-2089
    • Essmann, U.1    Berkowitz, M.L.2
  • 159
  • 166
    • 84882191973 scopus 로고    scopus 로고
    • Prediction of Acidity for agrochemicals
    • Bournemouth, UK
    • Beck M.E. Prediction of Acidity for agrochemicals. EuroQSAR 2002, Bournemouth, UK.
    • (2002) EuroQSAR
    • Beck, M.E.1
  • 167
    • 0141958109 scopus 로고    scopus 로고
    • In silico prediction of blood-brain barrier permeation
    • Clark D.E. In silico prediction of blood-brain barrier permeation. DDT 2003, 8:927-933.
    • (2003) DDT , vol.8 , pp. 927-933
    • Clark, D.E.1
  • 168
    • 0034608316 scopus 로고    scopus 로고
    • Prediction of drug solubility from Monte Carlo simulations
    • Duffy E.M., Jorgensen W.L. Prediction of drug solubility from Monte Carlo simulations. Bioorg. Med. Chem. Lett. 2000, 10:1155-1158.
    • (2000) Bioorg. Med. Chem. Lett. , vol.10 , pp. 1155-1158
    • Duffy, E.M.1    Jorgensen, W.L.2
  • 173
    • 77949856341 scopus 로고    scopus 로고
    • CORINA program:, Erlangen, Germany.
    • CORINA program: Molecular Networks GmbH, Erlangen, Germany.
    • Molecular Networks GmbH
  • 180
    • 0004480112 scopus 로고    scopus 로고
    • Kluwer Academic Publishers, Great Britain, H. Kubinyi, G. Folkers, Y.C. Martin (Eds.)
    • Kim K.H., Greco G., Novellino E. 3D QSAR in Drug Design 1998, 257. Kluwer Academic Publishers, Great Britain. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998) 3D QSAR in Drug Design , pp. 257
    • Kim, K.H.1    Greco, G.2    Novellino, E.3
  • 181
    • 0542451678 scopus 로고    scopus 로고
    • Kluwer Academic Publishers, Great Britain, H. Kubinyi, G. Folkers, Y.C. Martin (Eds.)
    • Klebe G. 3D QSAR in Drug Design 1998, 3:87. Kluwer Academic Publishers, Great Britain. H. Kubinyi, G. Folkers, Y.C. Martin (Eds.).
    • (1998) 3D QSAR in Drug Design , vol.3 , pp. 87
    • Klebe, G.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.