Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models

A Seamless Grid-Based Interface for Mean-Field QM/MM Coupled with Efficient Solvation Free Energy Calculations

(2016) Hyung-Kyu Lim et al.   Journal of Chemical Theory and Computation

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

Impacts of electrode potentials and solvents on the electroreduction of CO2: a comparison of theoretical approaches

(2015) Stephan N. Steinmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molecular adsorption at Pt(111). How accurate are DFT functionals?

(2015) Sarah Gautier et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why Is Ruthenium an Efficient Catalyst for the Aqueous-Phase Hydrogenation of Biosourced Carbonyl Compounds?

(2015) Carine Michel et al.   ACS Catalysis

Role of water in metal catalyst performance for ketone hydrogenation: a joint experimental and theoretical study on levulinic acid conversion into gamma-valerolactone

(2014) Carine Michel et al.   CHEMICAL COMMUNICATIONS

Implicit solvation model for density-functional study of nanocrystal surfaces and reaction pathways

(2014) Kiran Mathew et al.   JOURNAL OF CHEMICAL PHYSICS

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

(2014) Gerhard König et al.   Journal of Chemical Theory and Computation

Evaluation of CM5 Charges for Condensed-Phase Modeling

(2014) Jonah Z. Vilseck et al.   Journal of Chemical Theory and Computation

A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations

(2014) Stefan Grimme   Journal of Chemical Theory and Computation

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal–Water Interfaces

(2014) Muhammad Faheem et al.   Journal of Chemical Theory and Computation

Influence of oxygen and pH on the selective oxidation of ethanol on Pd catalysts

(2013) David D. Hibbitts et al.   JOURNAL OF CATALYSIS

The importance of nonlinear fluid response in joint density-functional theory studies of battery systems

(2013) Deniz Gunceler et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Density functional theory study on the activation of molecular oxygen on a stepped gold surface in an aqueous environment: a new approach for simulating reactions in solution

(2013) Jialong Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydration of metal surfaces can be dynamically heterogeneous and hydrophobic

(2013) David T. Limmer et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The effect of coadsorbed water on the stability, configuration and interconversion of formyl (HCO) and hydroxymethylidyne (COH) on platinum (111)

(2012) Líney Árnadóttir et al.   CHEMICAL PHYSICS LETTERS

Development of Heterogeneous Catalysts for the Conversion of Levulinic Acid to γ-Valerolactone

(2012) William R. H. Wright et al.   ChemSusChem

Solvent effects in the hydrogenation of 2-butanone

(2012) B.S. Akpa et al.   JOURNAL OF CATALYSIS

Revised self-consistent continuum solvation in electronic-structure calculations

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

A Toolkit for the Analysis of Free-Energy Perturbation Calculations

(2012) Peng Liu et al.   Journal of Chemical Theory and Computation

Generalized Born Solvation Model SM12

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

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

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

New Implicit Solvation Scheme for Solid Surfaces

(2012) Muhammad Faheem et al.   Journal of Physical Chemistry C

Comprehensive Benchmarking of a Density-Dependent Dispersion Correction

(2011) Stephan N. Steinmann et al.   Journal of Chemical Theory and Computation

C–H versus O–H Bond Dissociation for Alcohols on a Rh(111) Surface: A Strong Assistance from Hydrogen Bonded Neighbors

(2011) Carine Michel et al.   ACS Catalysis

Free energy calculations using dual-level Born–Oppenheimer molecular dynamics

(2010) Marius Retegan et al.   JOURNAL OF CHEMICAL PHYSICS

Good Practices in Free-Energy Calculations

(2010) Andrew Pohorille et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Reactivity of the Gold/Water Interface During Selective Oxidation Catalysis

(2010) B. N. Zope et al.   SCIENCE

Advances in Quantum and Molecular Mechanical (QM/MM) Simulations for Organic and Enzymatic Reactions

(2009) Orlando Acevedo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

(2009) Gerhard König et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Calculation of Solvation Free Energies of Charged Solutes Using Mixed Cluster/Continuum Models

(2008) Vyacheslav S. Bryantsev et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A first-principles study of molecular oxygen dissociation at an electrode surface: a comparison of potential variation and coadsorption effects

(2008) Sally A. Wasileski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS