Predicting solvation free energies in non-polar solvents using classical density functional theory based on the PC-SAFT equation of state

Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation

(2020) Sohvi Luukkonen et al.   JOURNAL OF CHEMICAL PHYSICS

Tackling Solvent Effects by Coupling Electronic and Molecular Density Functional Theory

(2020) Guillaume Jeanmairet et al.   Journal of Chemical Theory and Computation

Guide to efficient solution of PC-SAFT classical density functional theory in various coordinate systems using fast fourier and similar transforms

(2019) Rolf Stierle et al.   FLUID PHASE EQUILIBRIA

Prediction of Adsorption Isotherms and Selectivities: Comparison between Classical Density Functional Theory Based on the Perturbed-Chain Statistical Associating Fluid Theory Equation of State and Ideal Adsorbed Solution Theory

(2019) Elmar Sauer et al.   LANGMUIR

A classical density functional theory for vapor-liquid interfaces consistent with the heterosegmented group-contribution perturbed-chain polar statistical associating fluid theory

(2018) Jonas Mairhofer et al.   FLUID PHASE EQUILIBRIA

Surface tension of droplets and Tolman lengths of real substances and mixtures from density functional theory

(2018) Philipp Rehner et al.   JOURNAL OF CHEMICAL PHYSICS

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges

(2018) Maximiliano Riquelme et al.   Journal of Chemical Information and Modeling

Prediction of Contact Angles and Density Profiles of Sessile Droplets using Classical Density Functional Theory based on the PCP-SAFT Equation of State

(2018) Elmar Sauer et al.   LANGMUIR

Classical Density Functional Theory for Liquid–Fluid Interfaces and Confined Systems: A Functional for the Perturbed-Chain Polar Statistical Associating Fluid Theory Equation of State

(2017) Elmar Sauer et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Electrolyte solutions at curved electrodes. II. Microscopic approach

(2017) Andreas Reindl et al.   JOURNAL OF CHEMICAL PHYSICS

Extending the Solvation-Layer Interface Condition Continum Electrostatic Model to a Linearized Poisson–Boltzmann Solvent

(2017) Amirhossein Molavi Tabrizi et al.   Journal of Chemical Theory and Computation

Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions

(2016) Ignacio Soteras Gutiérrez et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Detailed pedagogical review and analysis of Wertheim's thermodynamic perturbation theory

(2016) W. Zmpitas et al.   FLUID PHASE EQUILIBRIA

Molecular density functional theory for water with liquid-gas coexistence and correct pressure

(2015) Guillaume Jeanmairet et al.   JOURNAL OF CHEMICAL PHYSICS

Guidelines for the analysis of free energy calculations

(2015) Pavel V. Klimovich et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

(2013) Yu Liu et al.   Journal of Chemical Theory and Computation

High-Throughput Prediction of the Hydration Free Energies of Small Molecules from a Classical Density Functional Theory

(2013) Yu Liu et al.   Journal of Physical Chemistry Letters

Molecular Density Functional Theory of Water

(2013) Guillaume Jeanmairet et al.   Journal of Physical Chemistry Letters

Halogen bonding and other σ-hole interactions: a perspective

(2013) Peter Politzer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular Density Functional Theory: Application to Solvation and Electron-Transfer Thermodynamics in Polar Solvents

(2012) Daniel Borgis et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Prediction of then-hexane/water and 1-octanol/water partition coefficients for environmentally relevant compounds using molecular simulation

(2011) Nuno M. Garrido et al.   AICHE JOURNAL

Molecular density functional theory of solvation: From polar solvents to water

(2011) Shuangliang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

A Benchmark Test Set for Alchemical Free Energy Transformations and Its Use to Quantify Error in Common Free Energy Methods

(2011) Himanshu Paliwal et al.   Journal of Chemical Theory and Computation

New Theoretical Method for Rapid Prediction of Solvation Free Energy in Water

(2011) Shuangliang Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Classical density functional theory of solvation in molecular solvents: Angular grid implementation

(2009) Lionel Gendre et al.   CHEMICAL PHYSICS LETTERS

Statistically optimal analysis of samples from multiple equilibrium states

(2008) Michael R. Shirts et al.   JOURNAL OF CHEMICAL PHYSICS