The SAMPL6 challenge on predicting octanol–water partition coefficients from EC-RISM theory

Octanol–water partition coefficient measurements for the SAMPL6 blind prediction challenge

(2020) Mehtap Işık et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach

(2019) Nicolas Tielker et al.   JOURNAL OF MOLECULAR MODELING

Pressure-dependent electronic structure calculations using integral equation-based solvation models

(2019) Tim Pongratz et al.   BIOPHYSICAL CHEMISTRY

The SAMPL6 challenge on predicting aqueous pKa values from EC-RISM theory

(2018) Nicolas Tielker et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

(2018) Mehtap Işık et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Chemical Shift Baseline for High-Pressure NMR Spectra of Proteins

(2016) Roland Frach et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Toward Extreme Biophysics: Deciphering the Infrared Response of Biomolecular Solutions at High Pressures

(2016) Sho Imoto et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Design principles for high–pressure force fields: Aqueous TMAO solutions from ambient to kilobar pressures

(2016) Christoph Hölzl et al.   JOURNAL OF CHEMICAL PHYSICS

Blind prediction of cyclohexane–water distribution coefficients from the SAMPL5 challenge

(2016) Caitlin C. Bannan et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The SAMPL5 challenge for embedded-cluster integral equation theory: solvation free energies, aqueous pK a, and cyclohexane–water log D

(2016) Nicolas Tielker et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Hydration Free Energies of Molecular Ions from Theory and Simulation

(2016) Maksim Misin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure and thermodynamics of nondipolar molecular liquids and solutions from integral equation theory

(2016) Roland Frach et al.   MOLECULAR PHYSICS

Solvation Thermodynamics of Organic Molecules by the Molecular Integral Equation Theory: Approaching Chemical Accuracy

(2015) Ekaterina L. Ratkova et al.   CHEMICAL REVIEWS

3D RISM theory with fast reciprocal-space electrostatics

(2015) Jochen Heil et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation free-energy pressure corrections in the three dimensional reference interaction site model

(2015) Volodymyr Sergiievskyi et al.   JOURNAL OF CHEMICAL PHYSICS

Octanol–Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction

(2015) WenJuan Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Acidity in DMSO from the embedded cluster integral equation quantum solvation model

(2014) Jochen Heil et al.   JOURNAL OF MOLECULAR MODELING

Solvation Effects on Chemical Shifts by Embedded Cluster Integral Equation Theory

(2014) Roland Frach et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Three-Dimensional RISM Integral Equation Theory for Polarizable Solute Models

(2013) Franziska Hoffgaard et al.   Journal of Chemical Theory and Computation

A modern solvation theory: quantum chemistry and statistical chemistry

(2013) Hirofumi Sato   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Solubility of Water in Octan-1-ol from (275 to 369) K

(2012) Brian E. Lang   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

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

Closed-form expressions of the chemical potential for integral equation closures with certain bridge functions

(2008) Stefan M. Kast et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry in Solution by Combining 3D Integral Equation Theory with a Cluster Embedding Approach

(2008) Thomas Kloss et al.   JOURNAL OF PHYSICAL CHEMISTRY B