Kinetics Study of the Hydrodeoxygenation of Xylitol over a ReO_x-Pd/CeO₂ Catalyst, Blake Macqueen, Michael Royko, Bradie S. Crandall, Andreas Heyden, Yomaira J. Pagán-Torres, Jochen A. Lauterbach
Faculty Publications

Kinetics Study of the Hydrodeoxygenation of Xylitol over a ReO_x-Pd/CeO₂ Catalyst, Blake Macqueen, Michael Royko, Bradie S. Crandall, Andreas Heyden, Yomaira J. Pagán-Torres, Jochen A. Lauterbach
Faculty Publications

Upcycling Single-Use Polyethylene into High-Quality Liquid Products, Gokhan Celik, Robert M. Kennedy, Ryan A. Hackler, Magali Ferrandon, Akalanka Tennakoon, Smita Patnaik, Anne M. LaPointe, Salai Ammal, Andreas Heyden, Frédéric A. Perras, Marek Pruski, Susannah L. Scott, Kenneth R. Poeppelmeier, Aaron D. Sadow, Massimiliano Delferro
Faculty Publications

Unraveling the Mechanism of Propanoic Acid Hydrodeoxygenation using Deuterium Kinetic Isotope Effects, Yuliana K. Lugo-José, Sina Behtash, Marjorie Nicholson, John R. Monnier, Andreas Heyden, Christopher T. Williams
Faculty Publications

Towards Rational Design of Stable, Supported Metal Catalysts for Aqueous Phase Processing: Insights from the Hydrogenation of Aevulinic Acid, Omar Ali Abdelrahman, Helen Y. Luo, Andreas Heyden, Yuriy Roman-Leshkov, Jesse Q. Bond
Faculty Publications

Theoretical Investigation of the Decarboxylation and Decarbonylation Mechanism of Propanoic Acid over a Ru (0001) Model Surface, Jianmin Lu, Muhammad Faheem, Sina Behtash, Andreas Heyden
Faculty Publications

Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt (111) Catalyst, Jianmin Lu, Sina Behtash, Osman Mamun, Andreas Heyden
Faculty Publications

Theoretical Investigation of the Reaction Mechanism of the Hydrodeoxygenation of Guaiacol over a Ru (0001) Model Surface, Jianmin Lu, Andreas Heyden
Faculty Publications

Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propionic Acid: Identification of Active Sites, Sina Behtash, Jianmin Lu, Christopher T. Williams, John R. Monnier, Andreas Heyden
Faculty Publications

Mechanism of Sulfur Poisoning of Sr₂Fe_1.5Mo_0.5O_6-δ Perovskite Anode under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai C. Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel A. Terejanu, Andreas Heyden
Faculty Publications

Water-Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface, Salai Ammal, Andreas Heyden
Faculty Publications

Mechanism of Sulfur Poisoning of Sr2Fe1.5Mo0.5O6 Perovskite Anode under Solid Oxide Fuel Cell Conditions, Eric Walker, Salai Cheettu Ammal, Suwit Suthirakun, Fanglin Chen, Gabriel A. Terejanu, Andreas Heyden
Faculty Publications

Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites, Soroosh Pezeshki, Christal Davis, Andreas Heyden, Hai Lin
Faculty Publications

Hydrodeoxygenation of Propanoic Acid Over Silica-Supported Palladium: Effect of Metal Particle Size, Yuliana K. Lugo-José, John R. Monnier, Andreas Heyden, Christopher T. Williams
Faculty Publications

Theoretical Investigation of the Hydrodeoxygenation of Methyl Propionate Over Pd (111) Model Surfaces, Sina Behtash, Jianmin Lu, Andreas Heyden
Faculty Publications

Theoretical Investigation of H₂ Oxidation on the Sr₂Fe_1.5Mo_0.5O₆ (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions, Suwit Suthirakun, Salai C. Ammal, Ana B. Munoz-Garcia, Guoliang Xiao, Fanglin Chen, Hans-Conrad zur Loye, Emily A. Carter, Andreas Heyden
Faculty Publications

Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces, Muhammad Faheem, Andreas Heyden
Faculty Publications

Investigation of the High-Temperature Redox Chemistry of Sr₂Fe_1.5Mo_0.5O_6-δ via In Situ Neutron Diffraction, Daniel E. Bugaris, Jason P. Hodges, Ashfia Hug, W. Michael Chance, Andreas Heyden, Fanglin Chen, Hans-Conrad zur Loye
Faculty Publications

Investigation of the High-Temperature Redox Chemistry of Sr2Fe1.5Mo0.5O6−δvia In Situ Neutron Diffraction, Daniel E. Bugaris, Jason P. Hodges, Ashfia Huq, W. Michael Chance, Andreas Heyden, Fanglin Chen, Hans-Conrad zur Loye
Faculty Publications

Analysis of Kinetics and Reaction Pathways in the Aqueous-Phase Hydrogenation of Levulinic Acid to form γ-Valerolactone over Ru/C, Omar Ali Abdelrahman, Andreas Heyden, Jesse Q. Bond
Faculty Publications

Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO₃, Suwit Suthirakun, Guoliang Xiao, Salai C. Ammal, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Theoretical Investigation of H₂ Oxidation on the Sr₂Fe_1.5Mo_0.5O₆ (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, A. B. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad zur Loye, E. A. Carter, Andreas Heyden
Faculty Publications

On the Importance of Metal–Oxide Interface Sites for the Water–Gas Shift Reaction over Pt/CeO2 Catalysts, S. Aranifard, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO3, S. Suthirakun, G. Xiao, Salai Cheettu Ammal, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Microkinetic Modeling of the Decarboxylation and Decarbonylation of Propanoic Acid over Pd(111) Model Surfaces based on Parameters Obtained from First Principles, Jianmin Lu, Sina Behtash, Muhammad Faheem, Andreas Heyden
Faculty Publications

Enhanced Reducibility and Conductivity of Na/K-Doped SrTi_0.8Nb_0.2O₃, Guoliang Xiao, Sirikanda Nuansaeng, Lei Zhang, Suwit Suthirakun, Andreas Heyden, Hans-Conrad zur Loye, Fanglin Chen
Faculty Publications

Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces, Sina Behtash, Jianmin Lu, Muhammad Faheem, Andreas Heyden
Faculty Publications

Origin of the Unique Activity of Pt/TiO2 Catalysts for the Water–Gas Shift Reaction, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

New Implicit Solvation Scheme for Solid Surfaces, Muhammad Faheem, Suwit Suthirakun, Andreas Heyden
Faculty Publications

Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd (111) Model Surfaces, Jianmin Lu, Sina Behtash, Andreas Heyden
Faculty Publications

Ni Modified Ceramic Anodes for Solid Oxide Fuel Cells, Guoliang Xiao, Chao Jin, Qiang Liu, Andreas Heyden, Fanglin Chen
Faculty Publications

Synthesis and Characterization of Mo-Doped SrFeO_3-δ as Cathode Materials for Solid Oxide Fuel Cells, Guoliang Xiao, Qiang Liu, Siwei Wang, Vasileios G. Komvokis, Michael D. Amiridis, Andreas Heyden, Shuguo Ma, Fanglin Chen
Faculty Publications

Synthesis and Characterization of Mo-Doped SrFeO3-δ as Cathode Materials for Solid Oxide Fuel Cells, Guoliang Xiao, Qiang Liu, Siwei Wang, Vasileios G. Komvokis, Michael D. Amiridis, Andreas Heyden, Shuguo Ma, Fanglin Chen
Faculty Publications

Nature of Ptn/CeO2 (111) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study, Sara Aranifard, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO3, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Nature of Ptn/TiO2(110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study, Salai Ammal, Andreas Heyden
Faculty Publications

Density functional theory study on the electronic structure of n- and p-type doped SrTiO₃ at anodic solid oxide fuel cell conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Adsorbate-Induced Changes in the Surface Composition of Bimetallic Clusters: Pt−Au on TiO2(110), Samuel A. Tenney, Jay S. Ratliff, Christopher C. Roberts, Wei He, Salai Ammal, Andreas Heyden, Donna A. Chen
Faculty Publications

Solving the Equations of Motion for Mixed Atomistic and Coarsegrained Systems, Jong Hyuk Park, Andreas Heyden
Faculty Publications

Tight-Binding Configuration Interaction (TBCI): A Noniterative Approach to Incorporating Electrostatics into Tight Binding, Mark A. Iron, Andreas Heyden, Grażyna Staszewska, Donald G. Truhlar
Faculty Publications

Microkinetic Modeling of Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5, Niels Hansen, Andreas Heyden, Alexis T. Bell, Frerich J. Keil
Faculty Publications

Adaptive Partitioning in Combined Quantum Mechanical and Molecular Mechanical Calculations of Potential Energy Functions for Multiscale Simulations, Andreas Heyden, Hai Lin, Donald G. Truhlar
Faculty Publications

A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-ZSM-5, Niels Hansen, Andreas Heyden, Alexis T. Bell, Frerich J. Keil
Faculty Publications

Nitrous Oxide Decomposition over Fe-ZSM-5 in the Presence of Nitric Oxide: A Comprehensive DFT Study, Andreas Heyden, Niels Hansen, Alexis T. Bell, Frerich J. Keil
Faculty Publications

Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package, Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T B Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O’Neill, Robert A. DiStasio Jr, Rohini C. Lochan, Tao Wang, Gregory J O Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex Sodt, Ryan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F C Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R. Gwaltney, Andreas Heyden, So Hirata, Chao-Ping Hsu, Gary Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, WanZhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I. Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C David Sherrill, Andrew C. Simmonett, Joseph E Subotnik, H. Lee Woodcock III, Weimin Zhang, Alexis T. Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer III, Jing Kong, Anna I. Krylov, Peter M W Gill, Martin Head-Gordon
Faculty Publications

Kinetic Modeling of Nitrous Oxide Decomposition over Fe-ZSM-5 Based on Parameters obtained from First-Principles Calculations, Andreas Heyden, Alexis T. Bell, Frerich J. Keil
Faculty Publications

Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Modified Dimer Method and Partitioned Rational Function Optimization Method, Andreas Heyden, A. T. Bell, F. J. Keil
Faculty Publications

Comprehensive DFT Study of Nitrous Oxide Decomposition over Fe-ZSM-5, Andreas Heyden, Baron Peters, Alexis T. Bell, Frerich J. Keil
Faculty Publications

A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods, Peters Baron, Andreas Heyden, Alexis T. Bell, Arup Chakraborty
Faculty Publications

Study of Molecular Shape and Non-Ideality Effects on Mixture Adsorption Isotherms of Small Molecules in Carbon Nanotubes: A Grand Canonical Monte Carlo Simulation Study, Andreas Heyden, Tina Düren, Frerich J. Keil
Faculty Publications