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

A Case Study in the Pre-Calculation of Henry Coefficients

(2010) R. Franke et al.   CHEMICAL ENGINEERING & TECHNOLOGY

Fallstudie zur Vorausberechnung Henryscher Koeffizienten

(2010) R. Franke et al.   CHEMIE INGENIEUR TECHNIK

Ionization energies of water from PNO-CI calculations

(2010) Wilfried Meyer   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

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

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of Propagation Rate Coefficients in Free Radical Solution Polymerization Based on Accurate Quantum Chemical Methods: Vinylic and Related Monomers, Including Acrylates and Acrylic Acid

(2009) Peter Deglmann et al.   Macromolecular Reaction Engineering

On the solution of the integral equation of the conductor-like screening model for real solvents

(2008) Robert Franke et al.   CHEMICAL PHYSICS