Paper summaries

Plain-language summaries of the group’s papers, each with the full citation and a link to the published article. They are written by a language model from the papers and collected in a knowledge base, so read the paper itself before relying on a detail. The Ask button searches these summaries too.

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Papers

Year Title Journal
2026 A simultaneous approach for training neural differential-algebraic systems of equations Computational Optimization and Applications (2026)
2025 Science acceleration and accessibility with self-driving labs Nature Communications (2025)
2025 A classification-based methodology for the estimation of binary surfactant critical micelle concentrations Digital Discovery (2025)
2025 Multiscale Perturbation Methods for Dynamic/Programmable Catalysis Industrial & Engineering Chemistry Research (2025)
2025 Beyond the fourth paradigm of modeling in chemical engineering Nature Chemical Engineering (2025)
2025 Solving an inverse problem with generative models Digital Discovery (2025)
2025 The evolving role of programming and LLMs in the development of self-driving laboratories APL Machine Learning (2025)
2025 Hyperplane decision trees as piecewise linear surrogate models for chemical process design Computers & Chemical Engineering (2025)
2025 Uncertainty quantification in graph neural networks with shallow ensembles Machine Learning: Science and Technology (2025)
2025 Accessing Numerical Energy Hessians with Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis The Journal of Physical Chemistry C (2025)
2025 CatTSunami: Accelerating Transition State Energy Calculations with Pretrained Graph Neural Networks ACS Catalysis (2025)
2025 Towards agentic science for advancing scientific discovery Nature Machine Intelligence (2025)
2024 Structure Sensitive Reaction Kinetics of Chiral Molecules on Intrinsically Chiral Surfaces The Journal of Physical Chemistry C (2024)
2024 Investigating the error imbalance of large-scale machine learning potentials in catalysis Catalysis Science & Technology (2024)
2024 Pourbaix Machine Learning Framework Identifies Acidic Water Oxidation Catalysts Exhibiting Suppressed Ruthenium Dissolution Journal of the American Chemical Society (2024)
2024 The Potential of Zero Total Charge Predicts Cation Effects for the Oxygen Reduction Reaction ACS Energy Letters (2024)
2024 Surface Segregation Studies in Ternary Noble Metal Alloys: Comparing DFT and Machine Learning with Experimental Data ChemPhysChem (2024)
2024 Unifying theory of electronic descriptors of metal surfaces upon perturbation Physical Review B (2024)
2024 Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances The Journal of Physical Chemistry C (2024)
2024 Controlling Bond Scission Pathways of Isopropanol on Fe- and Pt-Modified Mo2N Model Surfaces and Powder Catalysts ACS Catalysis (2024)
2024 Circumventing data imbalance in magnetic ground state data for magnetic moment predictions Machine Learning: Science and Technology (2024)
2024 Generalization of graph-based active learning relaxation strategies across materials Machine Learning: Science and Technology (2024)
2023 An inverse mapping approach for process systems engineering using automatic differentiation and the implicit function theorem AIChE Journal (2023)
2023 High throughput discovery of ternary Cu-Fe-Ru alloy catalysts for photo-driven hydrogen production Reaction Chemistry & Engineering (2023)
2023 Sequential Sampling Methods for Finding Classification Boundaries in Engineering Applications Industrial & Engineering Chemistry Research (2023)
2023 Identifying limitations in screening high-throughput photocatalytic bimetallic nanoparticles with machine-learned hydrogen adsorptions Applied Catalysis B: Environmental (2023)
2023 Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Data Set Journal of Chemical Information and Modeling (2023)
2023 Beyond independent error assumptions in large GNN atomistic models The Journal of Chemical Physics (2023)
2023 WhereWulff: A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions Journal of Chemical Information and Modeling (2023)
2023 Chemical Properties from Graph Neural Network-Predicted Electron Densities The Journal of Physical Chemistry C (2023)
2022 Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen production Reaction Chemistry & Engineering (2022)
2022 Open Challenges in Developing Generalizable Large-Scale Machine-Learning Models for Catalyst Discovery ACS Catalysis (2022)
2022 Ligand Enhanced Activity of In Situ Formed Nanoparticles for Photocatalytic Hydrogen Evolution ChemCatChem (2022)
2022 Simulating Segregation in a Ternary Cu-Pd-Au Alloy with Density Functional Theory, Machine Learning, and Monte Carlo Simulations The Journal of Physical Chemistry C (2022)
2022 Neural network embeddings based similarity search method for atomistic systems Digital Discovery (2022)
2022 Uncertainty quantification in machine learning and nonlinear least squares regression models AIChE Journal (2022)
2022 Model-Specific to Model-General Uncertainty for Physical Properties Industrial & Engineering Chemistry Research (2022)
2022 Origin of the Stokes–Einstein deviation in liquid Al–Si Molecular Simulation (2022)
2021 Semi-grand canonical Monte Carlo simulation of the acrolein induced surface segregation and aggregation of AgPd with machine learning surrogate models The Journal of Chemical Physics (2021)
2021 Machine-learning accelerated geometry optimization in molecular simulation The Journal of Chemical Physics (2021)
2020 SingleNN: Modified Behler-Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability The Journal of Physical Chemistry C (2020)
2020 Parallelized Screening of Characterized and DFT-Modeled Bimetallic Colloidal Cocatalysts for Photocatalytic Hydrogen Evolution ACS Catalysis (2020)
2018 Modeling palladium surfaces with density functional theory, neural networks and molecular dynamics Catalysis Today (2018)
2018 Machine learning in catalysis Nature Catalysis (2018)
2018 Investigating the Reactivity of Single Atom Alloys Using Density Functional Theory Topics in Catalysis (2018)
2018 A density functional theory parameterised neural network model of zirconia Molecular Simulation (2018)
2017 Modeling Segregation on AuPd(111) Surfaces with Density Functional Theory and Monte Carlo Simulations The Journal of Physical Chemistry C (2017)
2017 Neural network predictions of oxygen interactions on a dynamic Pd surface Molecular Simulation (2017)
2017 First-principles study of the Cu-Pd phase diagram Calphad (2017)
2017 Competitive Growth of Scrutinyite (α-PbO2) and Rutile Polymorphs of SnO2 on All Orientations of Columbite CoNb2O6 Substrates Crystal Growth & Design (2017)
2017 First-Principles Investigation of the Epitaxial Stabilization of Oxide Polymorphs: TiO2 on (Sr,Ba)TiO3 ACS Applied Materials & Interfaces (2017)
2016 Neural network and ReaxFF comparison for Au properties International Journal of Quantum Chemistry (2016)
2016 Property prediction of crystalline solids from composition and crystal structure AIChE Journal (2016)
2016 High-throughput methods using composition and structure spread libraries AIChE Journal (2016)
2016 Data sharing in Surface Science Surface Science (2016)
2015 Core level shifts in Cu-Pd alloys as a function of bulk composition and structure Surface Science (2015)
2015 Estimating Bulk-Composition-Dependent H2 Adsorption Energies on CuxPd1-x Alloy (111) Surfaces ACS Catalysis (2015)
2015 Correlation of Electronic Structure with Catalytic Activity: H2-D2 Exchange across CuxPd1-x Composition Space ACS Catalysis (2015)
2015 Examples of Effective Data Sharing in Scientific Publishing ACS Catalysis (2015)
2015 Alkaline Electrolyte and Fe Impurity Effects on the Performance and Active-Phase Structure of NiOOH Thin Films for OER Catalysis Applications The Journal of Physical Chemistry C (2015)
2015 Redox-Mediated Separation of Carbon Dioxide from Flue Gas Energy & Fuels (2015)
2015 A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides The Journal of Physical Chemistry C (2015)
2015 Tuning oxide activity through modification of the crystal and electronic structure: from strain to potential polymorphs Physical Chemistry Chemical Physics (2015)
2015 Relationships between the surface electronic and chemical properties of doped 4d and 5d late transition metal dioxides The Journal of Chemical Physics (2015)
2015 Accurate electronic and chemical properties of 3d transition metal oxides using a calculated linear response U and a DFT + U(V) method The Journal of Chemical Physics (2015)
2014 Effects of Concentration, Crystal Structure, Magnetism, and Electronic Structure Method on First-Principles Oxygen Vacancy Formation Energy Trends in Perovskites The Journal of Physical Chemistry C (2014)
2014 Electrocatalytic Oxygen Evolution with an Immobilized TAML Activator Journal of the American Chemical Society (2014)
2014 Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates ACS Applied Materials & Interfaces (2014)
2014 Simulating Temperature Programmed Desorption of Oxygen on Pt(111) Using DFT Derived Coverage Dependent Desorption Barriers Topics in Catalysis (2014)
2014 Probing the effect of electron donation on CO2 absorbing 1,2,3-triazolide ionic liquids RSC Advances (2014)
2014 Relating the electronic structure and reactivity of the 3d transition metal monoxide surfaces Catalysis Communications (2014)
2014 Probing the Coverage Dependence of Site and Adsorbate Configurational Correlations on (111) Surfaces of Late Transition Metals The Journal of Physical Chemistry C (2014)
2013 Number of Outer Electrons As Descriptor for Adsorption Processes on Transition Metals and Their Oxides Chemical Science (2013)
2013 Effects of O2 and SO2 on the Capture Capacity of a Primary-Amine Based Polymeric CO2 Sorbent Industrial & Engineering Chemistry Research (2013)
2013 Comparisons of Amine Solvents for Post-Combustion CO2 Capture: A Multi-Objective Analysis Approach International Journal of Greenhouse Gas Control (2013)
2013 Interactions in 1-ethyl-3-methyl imidazolium tetracyanoborate ion pair: Spectroscopic and density functional study Journal of Molecular Structure (2013)
2012 Effects of Strain, d-Band Filling, and Oxidation State on the Surface Electronic Structure and Reactivity of 3d Perovskite Surfaces The Journal of Chemical Physics (2012)
2012 Evaluation of a Primary Amine-Functionalized Ion-Exchange Resin for CO2 Capture Industrial & Engineering Chemistry Research (2012)
2012 Structure and Relative Thermal Stability of Mesoporous (La,Sr)MnO3 Powders Prepared Using Evaporation-Induced Self-Assembly Methods Journal of the American Ceramic Society (2012)
2012 Preface: Trends in Computational Catalysis Topics in Catalysis (2012)
2012 Spectroscopic Characterization of Mixed Fe-Ni Oxide Electrocatalysts for the Oxygen Evolution Reaction in Alkaline Electrolytes ACS Catalysis (2012)
2012 Chemical and Molecular Descriptors for the Reactivity of Amines with CO2 Industrial & Engineering Chemistry Research (2012)
2012 The Outlook for Improved Carbon Capture Technology Progress in Energy and Combustion Science (2012)
2011 Effects of strain, d-band filling, and oxidation state on the bulk electronic structure of cubic 3d perovskites The Journal of Chemical Physics (2011)
2011 Identification of Sulfur-Tolerant Bimetallic Surfaces Using DFT Parametrized Models and Atomistic Thermodynamics ACS Catalysis (2011)
2011 Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces ChemCatChem (2011)
2011 Configurational Correlations in the Coverage Dependent Adsorption Energies of Oxygen Atoms on Late Transition Metal fcc(111) Surfaces The Journal of Chemical Physics (2011)
2010 CO2 Adsorption on Supported Molecular Amidine Systems on Activated Carbon ChemSusChem (2010)
2010 Simple Model Explaining and Predicting Coverage-Dependent Atomic Adsorption Energies on Transition Metal Surfaces Physical Review B (2010)
2010 New Solid-State Table: Estimating d-Band Characteristics for Transition Metal Atoms Molecular Simulation (2010)
2010 Electrochemical Concentration of Carbon Dioxide from an Oxygen/Carbon Dioxide Containing Gas Stream Journal of The Electrochemical Society (2010)
2010 Separation of CO2 from flue gas using electrochemical cells Fuel (2010)
2009 Step decoration of chiral metal surfaces The Journal of Chemical Physics (2009)
2009 Atomistic Thermodynamics Study of the Adsorption and the Effects of Water-Gas Shift Reactants on Cu Catalysts Under Reaction Conditions Journal of Catalysis (2009)
2009 Sulphur Poisoning of Water-Gas Shift Catalysts: Site Blocking and Electronic Structure Modification Molecular Simulation (2009)
2009 Correlations in Coverage-Dependent Atomic Adsorption Energies on Pd(111) Physical Review B (2009)
2009 Relating the Coverage Dependence of Oxygen Adsorption on Au and Pt Fcc(111) Surfaces Through Adsorbate-Induced Surface Electronic Structure Effects Surface Science (2009)
2009 Uncertainty and figure selection for DFT based cluster expansions for oxygen adsorption on Au and Pt (111) surfaces Molecular Simulation (2009)
2009 Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms Physical Review Letters (2009)
2008 Alloy surface segregation in reactive environments: First-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres Physical Review B (2008)
2006 Response to “Comment on ‘Trends in the Exchange Current for Hydrogen Evolution’ [J. Electrochem. Soc., 152, J23 (2005)]” Journal of The Electrochemical Society (2006)
2005 Trends in the Chemical Properties of Early Transition Metal Carbide Surfaces: A Density Functional Study Catalysis Today (2005)
2005 Trends in the Exchange Current for Hydrogen Evolution Journal of The Electrochemical Society (2005)
2004 Modification of the Surface Electronic and Chemical Properties of Pt(111) by Subsurface 3d Transition Metals The Journal of Chemical Physics (2004)
2004 Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of Bimetallic Surfaces Physical Review Letters (2004)
2004 Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode The Journal of Physical Chemistry B (2004)
2003 Elucidation of the active surface and origin of the weak metal-hydrogen bond on Ni/Pt(111) bimetallic surfaces: a surface science and density functional theory study Surface Science (2003)
2003 A comparison of gold and molybdenum nanoparticles on TiO2(110) 1x2 reconstructed single crystal surfaces Surface Science (2003)
2003 A four-point probe correlation of oxygen sensitivity to changes in surface resistivity of TiO2(001) and Pd-modified TiO2(001) Surface Science (2003)
2002 H3PW12O40-functionalized tip for scanning tunneling microscopy Proceedings of the National Academy of Sciences (2002)
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