F. Eckert

发表

Fast solvent screening via quantum chemistry: COSMO‐RS approach

A. Klamt, F. Eckert, 2002 .

COSMO-RS: an alternative to simulation for calculating thermodynamic properties of liquid mixtures.

A. Klamt, W. Arlt, F. Eckert, 2010, Annual review of chemical and biomolecular engineering.

COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids

A. Klamt, F. Eckert, 2000 .

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.

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2003, The journal of physical chemistry. A.

Prediction of the free energy of hydration of a challenging set of pesticide-like compounds.

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2009, The journal of physical chemistry. B.

COSMO Implementation in TURBOMOLE: Extension of an efficient quantum chemical code towards liquid systems

Andreas Klamt, Frank Eckert, Ansgar Schäfer, 2000 .

Impact of local approximations on MP2 vibrational frequencies

G. Rauhut, H. Werner, F. Eckert, 1999 .

Interpretation of experimental hydrogen-bond enthalpies and entropies from COSMO polarisation charge densities.

A. Klamt, F. Eckert, J. Graton, 2013, Physical chemistry chemical physics : PCCP.

Local interpolation of ab initio potential energy surfaces for direct dynamics studies of chemical reactions

H. Werner, F. Eckert, 1999 .

Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans: Reaction Paths, Vibrational Spectra, and Rate Constants

G. Rauhut, F. Eckert, 2000 .

Quantum Chemical Studies on the Reactivity of Electron-Rich Heterocycles: Benzofuroxans

G. Rauhut, F. Eckert, 1999 .

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms.

Kathleen A. Schwarz, Tae Hoon Choi, Alex M. Maldonado, 2020, The journal of physical chemistry. A.

Experimental results of a low-pressure steam Rankine cycle with a novel water lubricated radial inflow turbine for the waste heat utilization of internal combustion engines

F. Eckert, M. Neef, Christoph Laux, 2022, Energy Conversion and Management.

A COMPUTATIONAL STUDY ON THE MECHANISM AND KINETICS OF THE PYROLYSIS OF 2-NITROPHENYL AZIDE

G. Rauhut, F. Eckert, 1999 .

Prediction of acidity in acetonitrile solution with COSMO‐RS

Ivo Leito, Andreas Klamt, Frank Eckert, 2009, J. Comput. Chem..

Probing carboxylate Gibbs transfer energies via liquid|liquid transfer at triple phase boundary electrodes: ion-transfer voltammetry versus COSMO-RS predictions.

F. Marken, A. Klamt, M. Opallo, 2008, Physical chemistry chemical physics : PCCP.

Prediction of Infinite Dilution Activity Coefficients of Organic Compounds in Ionic Liquids Using COSMO-RS†

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2003 .

Towards a first principles prediction of pK a: COSMO-RS and the cluster-continuum approach

Andreas Klamt, Frank Eckert, Michael Diedenhofen, 2010 .

Quantifying the effect of solvent on the morphology of organic crystals using a statistical thermodynamics approach

R. Penchev, F. Eckert, S. M. Todd, 2022, Journal of Crystal Growth.

Chapter 12:Prediction of Solubility with COSMO-RS

F. Eckert, 2007 .

Consideration of dimerization for property prediction with COSMO-RS-DARE

A. Klamt, H. Klein, F. Eckert, 2014 .

Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS

Thorsten Bürger, Andreas Klamt, Martin Hornig, 2002, J. Comput. Chem..

Erratum to “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids” [Fluid Phase Equilib. 172 (2000) 43–72]

Andreas Klamt, Frank Eckert, A. Klamt, 2003 .

A Theoretical and Experimental Study of the Molecular Rearrangement of 5-Methyl-4-nitrobenzofuroxan

G. Rauhut, P. Steel, F. Eckert, 1999 .

(Liquid + liquid) phase equilibria of 1-alkyl-3-methylimidazolium methylsulfate with alcohols, or ethers, or ketones

F. Eckert, U. Domańska, A. Pobudkowska, 2006 .

Liquid–liquid equilibria in the binary systems (1,3-dimethylimidazolium, or 1-butyl-3-methylimidazolium methylsulfate + hydrocarbons)

F. Eckert, U. Domańska, A. Pobudkowska, 2006 .

Prediction of aliphatic and aromatic oil-water interfacial tension at temperatures >100 °C using COSMO-RS

M. Andersson, A. Klamt, F. Eckert, 2017, Fluid Phase Equilibria.

Accurate prediction of basicity in aqueous solution with COSMO‐RS

Andreas Klamt, Frank Eckert, A. Klamt, 2006, J. Comput. Chem..

Ab initio geometry optimization for large molecules

Peter Pulay, Hans-Joachim Werner, Frank Eckert, 1997, J. Comput. Chem..

Brick by brick computation of the gibbs free energy of reaction in solution using quantum chemistry and COSMO‐RS

A. Hellweg, F. Eckert, Arnim Hellweg, 2016, 1610.07370.

Coarse graining methods for spin net and spin foam models

F. Eckert, B. Dittrich, M. Martín-Benito, 2011, 1109.4927.

Polarization charge densities provide a predictive quantification of hydrogen bond energies.

Andreas Klamt, Arnim Hellweg, Frank Eckert, 2012, Physical chemistry chemical physics : PCCP.

Prediction or partition coefficients and activity coefficients of two branched compounds using COSMOtherm

A. Klamt, M. Diedenhofen, F. Eckert, 2009 .

Prediction, fine tuning, and temperature extrapolation of a vapor liquid equilibrium using COSMOtherm

A. Klamt, F. Eckert, 2007 .

Prediction of halocarbon thermodynamics with COSMO-RS

A. Klamt, F. Eckert, 2003 .

A Comparison between the Two General Sets of Linear Free Energy Descriptors of Abraham and Klamt

Andreas Klamt, Michael H. Abraham, Frank Eckert, 2002, J. Chem. Inf. Comput. Sci..

COSMO-RS: A novel view to physiological solvation and partition questions

Andreas Klamt, Martin Hornig, Frank Eckert, 2001, J. Comput. Aided Mol. Des..

Application of the conductor‐like screening model for real solvents for prediction of the aqueous solubility of chlorobenzenes depending on temperature and salinity

E. Shibata, F. Eckert, Sylwia Oleszek-Kudlak, 2005, Environmental toxicology and chemistry.

Prediction of vapour pressures of chlorobenzenes and selected polychlorinated biphenyls using the COSMO-RS model

Takashi Nakamura, E. Shibata, F. Eckert, 2009 .

Ab initio geometry optimization for large molecules

Peter Pulay, Hans-Joachim Werner, Frank Eckert, 1997, Journal of Computational Chemistry.

COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge

M. Diedenhofen, F. Eckert, Selman Terzi, 2023, Journal of Computer-Aided Molecular Design.

Prediction of infinite dilution activity coefficients using COSMO-RS

A. Klamt, M. Schiller, F. Eckert, 2003 .

Validation of the COSMO-RS Method: Six Binary Systems

Andreas Klamt, Frank Eckert, A. Klamt, 2001 .

Towards computational insights into the large-scale structure of spin foams

F. Eckert, B. Dittrich, 2011, 1111.0967.

Prediction of acidity in acetonitrile solution with COSMO‐RS

A. Klamt, I. Leito, M. Diedenhofen, 2009, J. Comput. Chem..

Prediction of cyclohexane-water distribution coefficients with COSMO-RS on the SAMPL5 data set

Andreas Klamt, Frank Eckert, Jens Reinisch, 2016, Journal of Computer-Aided Molecular Design.

Prediction of vapor liquid equilibria using COSMOtherm

A. Klamt, F. Eckert, 2004 .

Prediction of soil sorption coefficients with a conductor‐like screening model for real solvents

A. Klamt, M. Diedenhofen, F. Eckert, 2002, Environmental toxicology and chemistry.

Reaction path following by quadratic steepest descent

Hans-Joachim Werner, Frank Eckert, H. Werner, 1998 .