Related references
Note: Only part of the references are listed.The COSMO and COSMO-RS solvation models
Andreas Klamt
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Extension of the D3 dispersion coefficient model
Eike Caldeweyher et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z=1-86)
Stefan Grimme et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Automated and Efficient Quantum Chemical Determination and Energetic Ranking of Molecular Protonation Sites
Philipp Pracht et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra
Stefan Grimme et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups
Art D. Bochevarov et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge
Caitlin C. Bannan et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2016)
Prediction of pKa values using the PM6 semiempirical method
Jimmy C. Kromann et al.
PEERJ (2016)
Benefit of Retraining pKa Models Studied Using Internally Measured Data
Peter Gedeck et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Calculation of Solvation Free Energies with DCOSMO-RS
Andreas Klamt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Blind prediction of solvation free energies from the SAMPL4 challenge
David L. Mobley et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2014)
Turbomole
Filipp Furche et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)
Toward the accurate calculation of pKa values in water and acetonitrile
James T. Muckerman et al.
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2013)
Predicting pKa for proteins using COSMO-RS
Martin Peter Andersson et al.
PEERJ (2013)
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
Stefan Grimme
CHEMISTRY-A EUROPEAN JOURNAL (2012)
The SAMPL3 blind prediction challenge: transfer energy overview
Matthew T. Geballe et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
The SAMPL2 blind prediction challenge: introduction and overview
Matthew T. Geballe et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Prediction of SAMPL2 aqueous solvation free energies and tautomeric ratios using the SM8, SM8AD, and SMD solvation models
Raphael F. Ribeiro et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
Predicting hydration free energies using all-atom molecular dynamics simulations and multiple starting conformations
Pavel V. Klimovich et al.
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN (2010)
DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction
Sebastian Kozuch et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
In silico pK(a) Prediction and ADME Profiling
Gabriele Cruciani et al.
CHEMISTRY & BIODIVERSITY (2009)
Thermodynamic cycle for the calculation of ab initio pKa values for hydroxamic acids
Dhammike P. Dissanayake et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2009)
Predictions of Hydration Free Energies from All-Atom Molecular Dynamics Simulations
David L. Mobley et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
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
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Predicting small-molecule solvation free energies: An informal blind test for computational chemistry
Anthony Nicholls et al.
JOURNAL OF MEDICINAL CHEMISTRY (2008)
New and original pKa prediction method using grid molecular interaction fields
Francesca Milletti et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2007)
Accurate prediction of basicity in aqueous solution with COSMO-RS
F Eckert et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Integrated modeling program, applied chemical theory (IMPACT)
JL Banks et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
First principles calculations of aqueous pKa values for organic and inorganic acids using COSMO-RS reveal an inconsistency in the slope of the pKa scale
A Klamt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Ab initio calculations of pKa values of some organic acids in aqueous solution
M Namazian et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2003)
Thermodynamic cycles and the calculation of pKa
JR Pliego
CHEMICAL PHYSICS LETTERS (2003)
Accurate prediction of acidity constants in aqueous solution via density functional theory and self-consistent reaction field methods
JJ Klicic et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Fast solvent screening via quantum chemistry: COSMO-RS approach
F Eckert et al.
AICHE JOURNAL (2002)
Evaluation and reparametrization of the OPLS-AA force field for proteins via comparison with accurate quantum chemical calculations on peptides
GA Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)
Share Paper
