CheKiPEUQ Intro 1: Bayesian Parameter Estimation Considering Uncertainty or Error from both Experiments and Theory

Surface Reactions and Catalytic Activities for Small Alcohols over LaMnO3(100) and La0.7Sr0.3MnO3(100): Dehydrogenation, Dehydration, and Oxidation

(2020) Yafen Zhang et al.   Journal of Physical Chemistry C

Microkinetic simulation and fitting of the temperature programmed reaction of methanol on CeO2(111): H2 and H2O + V production

(2020) Aditya Savara   Reaction Kinetics Mechanisms and Catalysis

Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling

(2020) Saurabh Bhandari et al.   ACS Catalysis

Ethylene and Water Co-Adsorption on Ag/SSZ-13 Zeolites: A Theoretical Study

(2020) Caitlin Horvatits et al.   Journal of Physical Chemistry C

Characterizing Adsorption Sites on Ag/SSZ-13 Zeolites: Experimental Observations and Bayesian Inference

(2020) Caitlin Horvatits et al.   Journal of Physical Chemistry C

Beyond Scaling Relations for the Description of Catalytic Materials

(2019) Mie Andersen et al.   ACS Catalysis

Engineering a Seven Enzyme Biotransformation using Mathematical Modelling and Characterized Enzyme Parts

(2019) William Finnigan et al.   ChemCatChem

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

(2019) Sebastian Matera et al.   ACS Catalysis

CO adsorption on Fe3O4(1 1 1) with regular and biphase terminations

(2019) Joanna Wojas et al.   APPLIED SURFACE SCIENCE

A kinetic model for propylene oxidation on a mixed metal oxide catalyst

(2018) Linh Bui et al.   APPLIED CATALYSIS A-GENERAL

SQERT-T: alleviating kinetic Monte Carlo (KMC)-stiffness in transient KMC simulations

(2018) Aditya Savara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Identifying Active Sites of the Water–Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty

(2018) Eric A. Walker et al.   ACS Catalysis

Extracting Knowledge from Data through Catalysis Informatics

(2018) Andrew J. Medford et al.   ACS Catalysis

A strategy to apply machine learning to small datasets in materials science

(2018) Ying Zhang et al.   npj Computational Materials

Exploration of Reaction Pathways and Chemical Transformation Networks

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

Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces Using Machine Learning

(2018) Asif J. Chowdhury et al.   Journal of Physical Chemistry C

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Surface Termination of Fe3O4(111) Films Studied by CO Adsorption Revisited

(2017) X. Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems

(2017) Srinivas Rangarajan et al.   Journal of Physical Chemistry C

Below-Room-Temperature C–H Bond Breaking on an Inexpensive Metal Oxide: Methanol to Formaldehyde on CeO2(111)

(2017) Jonathan E. Sutton et al.   Journal of Physical Chemistry Letters

Learning physical descriptors for materials science by compressed sensing

(2017) Luca M Ghiringhelli et al.   NEW JOURNAL OF PHYSICS

Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts

(2017) Xianfeng Ma et al.   PHYSICAL REVIEW LETTERS

To address surface reaction network complexity using scaling relations machine learning and DFT calculations

(2017) Zachary W. Ulissi et al.   Nature Communications

Effect of errors in linear scaling relations and Brønsted–Evans–Polanyi relations on activity and selectivity maps

(2016) Jonathan E. Sutton et al.   JOURNAL OF CATALYSIS

Uncertainty Quantification Framework Applied to the Water–Gas Shift Reaction over Pt-Based Catalysts

(2016) Eric Walker et al.   Journal of Physical Chemistry C

Effects of correlated parameters and uncertainty in electronic-structure-based chemical kinetic modelling

(2016) Jonathan E. Sutton et al.   Nature Chemistry

Simulation and fitting of complex reaction network TPR: The key is the objective function

(2016) Aditya Savara   SURFACE SCIENCE

Simulated Temperature Programmed Desorption of Acetaldehyde on CeO2(111): Evidence for the Role of Oxygen Vacancy and Hydrogen Transfer

(2016) Chuanlin Zhao et al.   TOPICS IN CATALYSIS

Mechanistic Origins of Unselective Oxidation Products in the Conversion of Propylene to Acrolein on Bi2Mo3O12

(2016) Linh Bui et al.   ACS Catalysis

Bayesian inference of chemical kinetic models from proposed reactions

(2015) Nikhil Galagali et al.   CHEMICAL ENGINEERING SCIENCE

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

(2015) Federico Calle-Vallejo et al.   Nature Chemistry

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

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

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Benzyl Alcohol Oxidation on Carbon-Supported Pd Nanoparticles: Elucidating the Reaction Mechanism

(2014) Aditya Savara et al.   ChemCatChem

Uncertainty quantification in thermochemistry, benchmarking electronic structure computations, and Active Thermochemical Tables

(2014) Branko Ruscic   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Vibrational spectra of CO adsorbed on oxide thin films: A tool to probe the surface defects and phase changes of oxide thin films

(2014) Aditya Savara   JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A

Temperature dependence of the 2-butene hydrogenation over supported Pd nanoparticles and Pd(111)

(2013) Aditya Savara et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Standard States for Adsorption on Solid Surfaces: 2D Gases, Surface Liquids, and Langmuir Adsorbates

(2013) Aditya Savara   Journal of Physical Chemistry C

Oxygen Vacancy-Assisted Coupling and Enolization of Acetaldehyde on CeO2(111)

(2012) Florencia C. Calaza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Defects and inhomogeneities in Fe3O4(111) thin film growth on Pt(111)

(2012) A. Sala et al.   PHYSICAL REVIEW B

CatApp: A Web Application for Surface Chemistry and Heterogeneous Catalysis

(2011) Jens S. Hummelshøj et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Combustion kinetic modeling using multispecies time histories in shock-tube oxidation of heptane

(2011) David A. Sheen et al.   COMBUSTION AND FLAME

The method of uncertainty quantification and minimization using polynomial chaos expansions

(2011) David A. Sheen et al.   COMBUSTION AND FLAME

Effect of multiscale model uncertainty on identification of optimal catalyst properties

(2011) Z. Ulissi et al.   JOURNAL OF CATALYSIS

Adsorption and Reaction of Acetaldehyde over CeOX(111) Thin Films

(2011) T.-L. Chen et al.   Journal of Physical Chemistry C

Universal transition state scaling relations for (de)hydrogenation over transition metals

(2011) S. Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Role of Low-Coordinated Surface Sites in Olefin Hydrogenation: A Molecular Beam Study on Pd Nanoparticles and Pd(111)

(2010) Wiebke Ludwig et al.   CHEMPHYSCHEM

Kinetics of NO + H+ + NO3− → NO2 + HNO2 on BaNa−Y: Evidence for a Diffusion-Limited A + B → 0 Reaction on a Surface

(2010) Aditya Savara et al.   Journal of Physical Chemistry C

Identification of Descriptors for the CO Interaction with Metal Nanoparticles

(2010) Giannis Mpourmpakis et al.   NANO LETTERS

Why are Nonlinear Fits to Data so Challenging?

(2010) Mark K. Transtrum et al.   PHYSICAL REVIEW LETTERS

Adsorption Entropies and Enthalpies and Their Implications for Adsorbate Dynamics

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

TPD of nitric acid from BaNa–Y: evidence that a nanoscale environment can alter a reaction mechanism

(2008) Aditya Savara et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

CO adsorption on transition metal clusters: Trends from density functional theory

(2008) Constantinos D. Zeinalipour-Yazdi et al.   SURFACE SCIENCE

Catalytic reduction of NH4NO3 by NO: Effects of solid acids and implications for low temperature DeNOx processes

(2007) Aditya Savara et al.   APPLIED CATALYSIS B-ENVIRONMENTAL