An open source COSMO-RS implementation and parameterization supporting the efficient implementation of multiple segment descriptors

Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

(2021) Sebastian Ehlert et al.   Journal of Chemical Theory and Computation

A Benchmark Open-Source Implementation of COSMO-SAC

(2020) Ian H. Bell et al.   Journal of Chemical Theory and Computation

Extended tight‐binding quantum chemistry methods

(2020) Christoph Bannwarth et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Modeling the solubility of CO 2 in aqueous methyl diethanolamine solutions with an electrolyte model based on COSMO-RS

(2018) Thomas Gerlach et al.   FLUID PHASE EQUILIBRIA

A refined cavity construction algorithm for the conductor-like screening model

(2018) Andreas Klamt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

COSMO-RS for aqueous solvation and interfaces

(2016) Andreas Klamt   FLUID PHASE EQUILIBRIA

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

(2014) Tobias Sachsenhauser et al.   FLUID PHASE EQUILIBRIA

Considering the dispersive interactions in the COSMO-SAC model for more accurate predictions of fluid phase behavior

(2014) Chieh-Ming Hsieh et al.   FLUID PHASE EQUILIBRIA

Evaluating the COSMO-RS Method for Modeling Hydrogen Bonding in Solution

(2013) Sofja Tshepelevitsh et al.   CHEMPHYSCHEM

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

(2013) Andreas Klamt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Freely Available Conformer Generation Methods: How Good Are They?

(2012) Jean-Paul Ebejer et al.   Journal of Chemical Information and Modeling

Definition and Computation of Intermolecular Contact in Liquids Using Additively Weighted Voronoi Tessellation

(2012) Rolf E. Isele-Holder et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Extension of COSMO-RS for monoatomic electrolytes: Modeling of liquid–liquid equilibria in presence of salts

(2011) Thomas Ingram et al.   FLUID PHASE EQUILIBRIA

On the influence of basis sets and quantum chemical methods on the prediction accuracy of COSMO-RS

(2011) Robert Franke et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Polarization charge densities provide a predictive quantification of hydrogen bond energies

(2011) Andreas Klamt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Improvements of COSMO-SAC for vapor–liquid and liquid–liquid equilibrium predictions

(2010) Chieh-Ming Hsieh et al.   FLUID PHASE EQUILIBRIA

Prediction of Infinite-Dilution Activity Coefficients Using UNIFAC and COSMO-SAC Variants

(2010) Renan P. Gerber et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package — Part II. COSMO for real solvents

(2009) Cory C. Pye et al.   CANADIAN JOURNAL OF CHEMISTRY

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

(2009) Frank Eckert et al.   MOLECULAR PHYSICS