Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme

Abraham model correlations for describing the thermodynamic properties of solute transfer into pentyl acetate based on headspace chromatographic and solubility measurements

(2018) Igor A. Sedov et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Solubilities of sulfuryl fluoride in propylene carbonate, tributyl phosphate and N-methylpyrrolidone

(2018) Xiaojiang Liang et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Determination of Abraham Model Correlations for Solute Transfer into Propyl Acetate Based on Experimental Activity Coefficient and Solubility Data

(2018) Igor A. Sedov et al.   JOURNAL OF SOLUTION CHEMISTRY

Abraham model linear free energy relationships for describing the partitioning and solubility behavior of nonelectrolyte organic solutes dissolved in pyridine at 298.15 K

(2017) Igor A. Sedov et al.   FLUID PHASE EQUILIBRIA

Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common Text-Mining Approach

(2017) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Transferable ionic parameters for first-principles Poisson-Boltzmann solvation calculations: Neutral solutes in aqueous monovalent salt solutions

(2017) Stefan Ringe et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents

(2017) Jin Zhang et al.   Journal of Chemical Theory and Computation

Efficient Implicit Solvation Method for Full Potential DFT

(2017) Markus Sinstein et al.   Journal of Chemical Theory and Computation

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

(2017) Giuseppe Fisicaro et al.   Journal of Chemical Theory and Computation

Abraham Model Correlations for Triethylene Glycol Solvent Derived from Infinite Dilution Activity Coefficient, Partition Coefficient and Solubility Data Measured at 298.15 K

(2017) Igor A. Sedov et al.   JOURNAL OF SOLUTION CHEMISTRY

Solvation behavior of carbonate-based electrolytes in sodium ion batteries

(2017) Arthur V. Cresce et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Updated Abraham model correlations for correlating solute transfer into dry butanone and dry cyclohexanone solvents

(2017) Xin Tong et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Development of Abraham model correlations for describing the transfer of molecular solutes into propanenitrile and butanenitrile from water and from the gas phase

(2017) Erin Hart et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

The factors that influence solubility in perfluoroalkane solvents

(2016) Michael H. Abraham et al.   FLUID PHASE EQUILIBRIA

Function-Space-Based Solution Scheme for the Size-Modified Poisson–Boltzmann Equation in Full-Potential DFT

(2016) Stefan Ringe et al.   Journal of Chemical Theory and Computation

Assessing a First-Principles Model of an Electrochemical Interface by Comparison with Experiment

(2016) Stephan N. Steinmann et al.   Journal of Physical Chemistry C

pH in Grand Canonical Statistics of an Electrochemical Interface

(2016) Martin Hangaard Hansen et al.   Journal of Physical Chemistry C

Thermodynamic study of tetrachloromethane or heptane + cycloalkane mixtures

(2016) Luciano Lepori et al.   JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY

Abraham model expressions for describing water-to-organic solvent and gas-to-organic solvent partition coefficients for solute transfer into anhydrous poly(ethylene glycol) dialkyl ether solvents at 298.15 K

(2016) Erin Hart et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Electric Field Effects in Electrochemical CO2 Reduction

(2016) Leanne D. Chen et al.   ACS Catalysis

Thermodynamic study of heptane+amine mixtures. V. Excess and solvation Gibbs energies

(2015) L. Lepori et al.   FLUID PHASE EQUILIBRIA

Solubility of Hydrogen Sulfide in N-Methylacetamide and N,N-Dimethylacetamide: Experimental Measurement and Modeling

(2015) Mohammad Shokouhi et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Solubility of Hydrogen Sulfide in Ethanediol, 1,2-Propanediol, 1-Propanol, and 2-Propanol: Experimental Measurement and Modeling

(2015) Mohammad Shokouhi et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Abraham model correlations for describing solute transfer into 2-butoxyethanol from both water and the gas phase at 298K

(2015) Igor A. Sedov et al.   JOURNAL OF MOLECULAR LIQUIDS

Abraham model correlations for solute transfer into 2-ethoxyethanol from water and from the gas phase

(2015) Igor A. Sedov et al.   JOURNAL OF MOLECULAR LIQUIDS

Abraham model correlations for estimating solute transfer of neutral molecules into anhydrous acetic acid from water and from the gas phase

(2015) Dawn M. Stovall et al.   JOURNAL OF MOLECULAR LIQUIDS

The transfer of neutral molecules from water and from the gas phase to solvents acetophenone and aniline

(2015) Michael H. Abraham et al.   JOURNAL OF MOLECULAR LIQUIDS

Abraham model correlations for solute transfer into 2-methoxyethanol from water and from the gas phase

(2015) Erin Hart et al.   JOURNAL OF MOLECULAR LIQUIDS

Development of Abraham model correlations for solute transfer into both 2-propoxyethanol and 2-isopropoxyethanol at 298.15 K

(2015) Igor A. Sedov et al.   JOURNAL OF MOLECULAR LIQUIDS

Electrochemical Barriers Made Simple

(2015) Karen Chan et al.   Journal of Physical Chemistry Letters

Abraham model correlations for describing solute transfer into anhydrous 1,2-propylene glycol for neutral and ionic species

(2015) Dawn M. Stovall et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides

(2014) S. Siahrostami et al.   Journal of Physical Chemistry C

Abraham model correlations for describing solute transfer into diisopropyl ether

(2014) Michela Brumfield et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Abraham model correlations for solute transfer into tributyl phosphate from both water and the gas phase

(2014) Michela Brumfield et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Self-consistent continuum solvation (SCCS): The case of charged systems

(2013) C. Dupont et al.   JOURNAL OF CHEMICAL PHYSICS

Thermodynamics of solvation and solvophobic effect in formamide

(2013) I.A. Sedov et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Divergence between Organometallic and Single-Electron-Transfer Mechanisms in Copper(II)-Mediated Aerobic C–H Oxidation

(2013) Alison M. Suess et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Thermodynamics of specific interactions of pyridines in aliphatic alcohols: Gibbs energy, entropy, and degree of binding

(2013) K. V. Zaitseva et al.   RUSSIAN JOURNAL OF GENERAL CHEMISTRY

An ab initio study of surface electrochemical disproportionation: The case of a water monolayer adsorbed on a Pd(111) surface

(2012) Jean-Sébastien Filhol et al.   CATALYSIS TODAY

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

Revised self-consistent continuum solvation in electronic-structure calculations

(2012) Oliviero Andreussi et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized Born Solvation Model SM12

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Linear free-energy relationships for water/hexadec-1-ene and water/deca-1,9-diene partitions, and for permeation through lipid bilayers; comparison of permeation systems

(2012) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Metalloenzyme-like catalyzed isomerizations of sugars by Lewis acid zeolites

(2012) R. Bermejo-Deval et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Abraham model correlations for transfer of neutral molecules and ions to sulfolane

(2011) Timothy W. Stephens et al.   FLUID PHASE EQUILIBRIA

Abraham model correlations for solute partitioning into o-xylene, m-xylene and p-xylene from both water and the gas phase

(2011) Timothy W. Stephens et al.   FLUID PHASE EQUILIBRIA

Abraham Model Correlations for Transfer of Neutral Molecules to Tetrahydrofuran and to 1,4-Dioxane, and for Transfer of Ions to Tetrahydrofuran

(2011) Mariam Saifullah et al.   JOURNAL OF SOLUTION CHEMISTRY

The transfer of neutral molecules, ions and ionic species from water to benzonitrile; comparison with nitrobenzene

(2011) Michael H. Abraham et al.   THERMOCHIMICA ACTA

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents

(2010) Laura M. Grubbs et al.   FLUID PHASE EQUILIBRIA

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

(2010) Devleena Shivakumar et al.   Journal of Chemical Theory and Computation

Mechanistic Insights into Alkene Epoxidation with H2O2by Ti- and other TM-Containing Polyoxometalates: Role of the Metal Nature and Coordination Environment

(2010) Nadya S. Antonova et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations

(2010) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase

(2009) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

Development of Abraham model correlations for solvation characteristics of linear alcohols

(2009) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

Development of correlations for describing solute transfer into acyclic alcohol solvents based on the Abraham model and fragment-specific equation coefficients

(2009) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

Development of Abraham model correlations for solvation characteristics of secondary and branched alcohols

(2009) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Partition of compounds from water and from air into amides

(2009) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY

Partition of compounds from water and from air into the wet and dry monohalobenzenes

(2009) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY

A Universal Approach to Solvation Modeling

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

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

Correlation and prediction of partition coefficient between the gas phase and water, and the solvents dry methyl acetate, dry and wet ethyl acetate, and dry and wet butyl acetate

(2008) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

Correlation and prediction of partition coefficients for solute transfer to 1,2-dichloroethane from both water and from the gas phase

(2008) Laura M. Sprunger et al.   FLUID PHASE EQUILIBRIA

The partition of compounds from water and from air into wet and dry ketones

(2008) Michael H. Abraham et al.   NEW JOURNAL OF CHEMISTRY