Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods

Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods

(2017) Jan H. Jensen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Confidence limits, error bars and method comparison in molecular modeling. Part 2: comparing methods

(2016) A. Nicholls   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces

(2016) Yoshio Nishimoto   JOURNAL OF PHYSICAL CHEMISTRY A

Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems

(2014) Maximilian Kubillus et al.   Journal of Chemical Theory and Computation

Parameterization of DFTB3/3OB for Sulfur and Phosphorus for Chemical and Biological Applications

(2014) Michael Gaus et al.   Journal of Chemical Theory and Computation

Confidence limits, error bars and method comparison in molecular modeling. Part 1: The calculation of confidence intervals

(2014) A. Nicholls   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Parametrization of DFTB3/3OB for Magnesium and Zinc for Chemical and Biological Applications

(2014) Xiya Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interface of the Polarizable Continuum Model of Solvation with Semi-Empirical Methods in the GAMESS Program

(2013) Casper Steinmann et al.   PLoS One

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Continuous and smooth potential energy surface for conductorlike screening solvation model using fixed points with variable areas

(2009) Peifeng Su et al.   JOURNAL OF CHEMICAL PHYSICS

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

A Universal Approach to Solvation Modeling

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