Adsorbate Free Energies from DFT-Derived Translational Energy Landscapes

Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration

(2021) Jonas Amsler et al.   Journal of Chemical Theory and Computation

New Insights into Electrochemical Ammonia Oxidation on Pt(100) from First Principles

(2019) Hemanth Somarajan Pillai et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis

(2019) Sebastian Matera et al.   ACS Catalysis

Estimating vibrational and thermodynamic properties of adsorbates with uncertainty using data driven surrogates

(2019) Huijie Tian et al.   AICHE JOURNAL

Evaluating Thermal Corrections for Adsorption Processes at the Metal/Gas Interface

(2019) Romain Réocreux et al.   Journal of Physical Chemistry C

Microkinetic Analysis and Scaling Relations for Catalyst Design

(2018) Ali Hussain Motagamwala et al.   Annual Review of Chemical and Biomolecular Engineering

Benchmark First-Principles Calculations of Adsorbate Free Energies

(2018) Anshumaan Bajpai et al.   ACS Catalysis

Exploration of Reaction Pathways and Chemical Transformation Networks

(2018) Gregor N. Simm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Adsorbate Entropies with Complete Potential Energy Sampling in Microkinetic Modeling

(2017) Mikkel Jørgensen et al.   Journal of Physical Chemistry C

Equilibrium Constants and Rate Constants for Adsorbates: Two-Dimensional (2D) Ideal Gas, 2D Ideal Lattice Gas, and Ideal Hindered Translator Models

(2016) Charles T. Campbell et al.   Journal of Physical Chemistry C

Hindered Translator and Hindered Rotor Models for Adsorbates: Partition Functions and Entropies

(2016) Lynza H. Sprowl et al.   Journal of Physical Chemistry C

Effect of Anharmonicity on Adsorption Thermodynamics

(2014) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

Quantum Chemical Free Energies: Structure Optimization and Vibrational Frequencies in Normal Modes

(2013) GiovanniMaria Piccini et al.   Journal of Chemical Theory and Computation

The Entropies of Adsorbed Molecules

(2012) Charles T. Campbell et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT determination of ammonia adsorption configurations on the Pt{100}–(1×1) surface at low coverage

(2011) O.L. Cortés Bracho et al.   CHEMICAL PHYSICS LETTERS

Density functional theory in surface chemistry and catalysis

(2011) J. K. Norskov et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Adsorption Entropies and Enthalpies and Their Implications for Adsorbate Dynamics

(2009) Aditya Savara et al.   Journal of Physical Chemistry C

Adsorption and dissociation of ammonia on Au(111) surface: A density functional theory study

(2008) Ruiqiu Liu et al.   APPLIED SURFACE SCIENCE

Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111)

(2008) Rachel B. Getman et al.   Journal of Physical Chemistry C