Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

Estimating successive pKa values of polyprotic acids from ab initio molecular dynamics using metadynamics: the dissociation of phthalic acid and its isomers

(2015) Anil Kumar Tummanapelli et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Are thermodynamic cycles necessary for continuum solvent calculation of pKas and reduction potentials?

(2015) Junming Ho   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

(2014) Jun Cheng et al.   ACCOUNTS OF CHEMICAL RESEARCH

Predicting pKa in Implicit Solvents: Current Status and Future Directions

(2014) Junming Ho   AUSTRALIAN JOURNAL OF CHEMISTRY

The Protoelectric Potential Map (PPM): An Absolute Two-Dimensional Chemical Potential Scale for a Global Understanding of Chemistry

(2014) Valentin Radtke et al.   CHEMISTRY-A EUROPEAN JOURNAL

An Overview of Electrostatic Free Energy Computations for Solutions and Proteins

(2014) Yen-Lin Lin et al.   Journal of Chemical Theory and Computation

Extensive all-atom Monte Carlo sampling and QM/MM corrections in the SAMPL4 hydration free energy challenge

(2014) Samuel Genheden et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile

(2014) Caroline C. Zanith et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Composite Method for Implicit Representation of Solvent in Dimethyl Sulfoxide and Acetonitrile

(2014) Anna Pomogaeva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Simulated Solvation of Organic Ions: Protonated Methylamines in Water Nanodroplets. Convergence toward Bulk Properties and the Absolute Proton Solvation Enthalpy

(2014) Céline Houriez et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Theoretical Prediction of pKa in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines

(2014) Elizabeth L. M. Miguel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational electrochemistry: prediction of liquid-phase reduction potentials

(2014) Aleksandr V. Marenich et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The influence of water interfacial potentials on ion hydration in bulk water and near interfaces

(2013) Thomas L. Beck   CHEMICAL PHYSICS LETTERS

Length scales and interfacial potentials in ion hydration

(2013) Yu Shi et al.   JOURNAL OF CHEMICAL PHYSICS

Born-Oppenheimer molecular dynamics and electronic properties of chlorophyll-c2 in liquid methanol

(2013) Benedito J. C. Cabral et al.   JOURNAL OF CHEMICAL PHYSICS

Solvation Energies of the Proton in Methanol

(2013) Jean Jules Fifen et al.   Journal of Chemical Theory and Computation

Correspondence between Cluster-Ion and Bulk Solution Thermodynamic Properties: On the Validity of the Cluster-Pair-Based Approximation

(2013) Lukas Vlcek et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

(2013) Josefredo R. Pliego et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

(2013) Stephen J. Klippenstein et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydration free energies of cyanide and hydroxide ions from molecular dynamics simulations with accurate force fields

(2013) Myung Won Lee et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination

(2012) Josefredo R. Pliego et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Calculation of solvation free energies of Li+ and O2 − ions and neutral lithium–oxygen compounds in acetonitrile using mixed cluster/continuum models

(2012) Vyacheslav S. Bryantsev   THEORETICAL CHEMISTRY ACCOUNTS

A Study of the Hydration of the Alkali Metal Ions in Aqueous Solution

(2011) Johan Mähler et al.   INORGANIC CHEMISTRY

Computation of methodology-independent single-ion solvation properties from molecular simulations. III. Correction terms for the solvation free energies, enthalpies, entropies, heat capacities, volumes, compressibilities, and expansivities of solvated ions

(2011) Maria M. Reif et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Assessing the accuracy of approximate treatments of ion hydration based on primitive quasichemical theory

(2010) Benoît Roux et al.   JOURNAL OF CHEMICAL PHYSICS

An Improved Cluster Pair Correlation Method for Obtaining the Absolute Proton Hydration Energy and Enthalpy Evaluated with an Expanded Data Set

(2010) William A. Donald et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ab initio molecular dynamics calculations of ion hydration free energies

(2009) Kevin Leung et al.   JOURNAL OF CHEMICAL PHYSICS

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 the Generalized Born Approximation with Asymmetric Descreening

(2009) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Performance of SM6, SM8, and SMD on the SAMPL1 Test Set for the Prediction of Small-Molecule Solvation Free Energies

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Towards a first principles prediction of pKa: COSMO-RS and the cluster-continuum approach

(2009) Frank Eckert et al.   MOLECULAR PHYSICS

A universal approach for continuum solvent pK a calculations: are we there yet?

(2009) Junming Ho et al.   THEORETICAL CHEMISTRY ACCOUNTS

A Universal Approach to Solvation Modeling

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

Single ion hydration free energies: A consistent comparison between experiment and classical molecular simulation

(2008) Henry S. Ashbaugh et al.   JOURNAL OF CHEMICAL PHYSICS

On the origin of the electrostatic potential difference at a liquid-vacuum interface

(2008) Edward Harder et al.   JOURNAL OF CHEMICAL PHYSICS

Prediction of acidity in acetonitrile solution with COSMO-RS

(2008) Frank Eckert et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

First Solvation Shell Effects on Ionic Chemical Reactions: New Insights for Supramolecular Catalysis

(2008) Josefredo R. Pliego   JOURNAL OF PHYSICAL CHEMISTRY B

Absolute Standard Hydrogen Electrode Potential Measured by Reduction of Aqueous Nanodrops in the Gas Phase

(2008) William A. Donald et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Ionic Work Function and its Role in Estimating Absolute Electrode Potentials

(2008) W. Ronald Fawcett   LANGMUIR

Effects of ion-pairing and hydration on the SNAr reaction of the F−with p-chlorobenzonitrile in aprotic solvents

(2008) Josefredo R. Pliego et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS