Related references
Note: Only part of the references are listed.Transfer learning for solvation free energies: From quantum chemistry to experiments
Florence H. Vermeire et al.
CHEMICAL ENGINEERING JOURNAL (2021)
Hydration free energies from kernel-based machine learning: Compound-database bias
Clemens Rauer et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Solvent-Specific Featurization for Predicting Free Energies of Solvation through Machine Learning
Samuel T. Hutchinson et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)
Accurate and transferable multitask prediction of chemical properties with an atoms-in-molecules neural network
Roman Zubatyuk et al.
SCIENCE ADVANCES (2019)
Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs
Tohid N. Borhani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)
Breaking the polar-nonpolar division in solvation free energy prediction
Bao Wang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
Strategies to develop robust neural network models: Prediction of flash point as a case study
Amin Alibakshi
ANALYTICA CHIMICA ACTA (2018)
Globally Optimal Catalytic Fields - Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration
Mark Dittner et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Solvation Effects for Oxygen Evolution Reaction Catalysis on IrO2(110)
Joseph A. Gauthier et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
The Importance of the Electrochemical Environment in the Electro-Oxidation of Methanol on Pt(111)
Sung Sakong et al.
ACS CATALYSIS (2016)
A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach
A. Klamt et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)
Calculation of Solvation Free Energies with DCOSMO-RS
Andreas Klamt et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Generalized Born Solvation Model SM12
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Entropy Calculations of Single Molecules by Combining the Rigid-Rotor and Harmonic-Oscillator Approximations with Conformational Entropy Estimations from Molecular Dynamics Simulations
Ernesto Suarez et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
Sebastian Kozuch et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Good Practices in Free-Energy Calculations
Andrew Pohorille et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
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)
A universal approach to solvation modeling
Christopher J. Cramer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Coupling hydrophobicity, dispersion, and electrostatics in continuum solvent models
J Dzubiella et al.
PHYSICAL REVIEW LETTERS (2006)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (2005)
Feature selection based on mutual information: Criteria of max-dependency, max-relevance, and min-redundancy
HC Peng et al.
IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE (2005)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)