Predicting hydration energies for multivalent ions

Alternative Metals for Homogeneous Catalyzed Hydroformylation Reactions

(2013) Jola Pospech et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical calculations of stability constants and pKa values of metal complexes in solution: application to pyridoxamine–copper(ii) complexes and their biological implications in AGE inhibition

(2013) Rodrigo Casasnovas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination

(2012) Peter Deglmann et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How acidic is water on calcite?

(2012) M. P. Andersson et al.   Journal of Physical Chemistry C

Sensitivity Analysis of Cluster Models for Calculating Adsorption Energies for Organic Molecules on Mineral Surfaces

(2011) M. P. Andersson et al.   Journal of Physical Chemistry C

Blind prediction test of free energies of hydration with COSMO-RS

(2010) Andreas Klamt et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A performance study of density functional theory with empirical dispersion corrections and spin-component scaled second-order Møller−Plesset perturbation theory on adsorbate–zeolite interactions

(2010) Pornthip Tongying et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures

(2010) Andreas Klamt et al.   Annual Review of Chemical and Biomolecular Engineering

Quantum Chemical Study of Arsenic (III, V) Adsorption on Mn-Oxides: Implications for Arsenic(III) Oxidation

(2009) Mengqiang Zhu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Biaryl Phosphane Ligands in Palladium-Catalyzed Amination

(2008) David S. Surry et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mineral Carbonation of CO2

(2008) E. H. Oelkers et al.   Elements

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B