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 Cheettu Ammal, Ana B. Muñoz-García, Guoliang Xiao, Fanglin Chen, Hans-Conrad zur Loye, Emily A. Carter, Andreas Heyden
Faculty Publications

Water–Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO₂ (110) Support Surface, Salai Cheettu Ammal, 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

On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO₂ Interface Sites, 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

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 Cheettu Ammal, Fanglin Chen, Hans-Conrad zur Loye, 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

Nucleation, Growth, and Adsorbate-Induced Changes in Composition for Co–Au Bimetallic Clusters on TiO₂, R. P. Galhenage, Salai Cheettu Ammal, H. Yan, A. S. Duke, S. A. Tenney, Andreas Heyden, Donna A. Chen
Faculty Publications

Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells, 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 Pt_n/CeO₂ (111) Surface under Water–Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study, S. Aranifard, Salai Cheettu 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, Suwit Suthirakun, Salai Cheettu Ammal, Guoliang Xiao, Fanglin Chen, Andreas Heyden, Hans-Conrad zur Loye
Faculty Publications

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

Dynamic path bifurcation for the Beckmann reaction: observation and implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Cheettu Ammal
Faculty Publications

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

Enols of Substituted Cyanomalonamides, A. Basheer, H. Yamataka, Salai Cheettu Ammal, Z. Rappoport
Faculty Publications

Computation Revealed a Case Where Kinetic Selectivity Is Controlled by Dynamics: Isomerization of Benzylideneanilines, Salai Cheettu Ammal, H. Yamataka
Faculty Publications

Thermal Isomerization at a C=N Double Bond: How Does the Mechanism Vary with the Substituent?, H. Yamataka, Salai Cheettu Ammal, T. Asana, Y. Ohga
Faculty Publications

Linear Free Energy Relationship and Kinetic Isotope Effects as Measures for the Transition-State Variation: A Case of the Neophyl System, Salai Cheettu Ammal, H. Yamataka
Faculty Publications

Synergistic Dimetallic Effects in Propargylic Substitution Reaction Catalyzed by Thiolate-Bridged Diruthenium Complex, Salai Cheettu Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Faculty Publications

Ring Cleavage of Aziridines by Difluoroamine:  Mechanistic Insights from ab Initio and DFT Study, A. Kalaiselvan, Salai Cheettu Ammal, P. Venuvanalingam, H. Yamataka
Faculty Publications

L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Cheettu Ammal, E. Nakamura
Faculty Publications

Linear Free Energy Relationship and Kinetic Isotope Effects as Measures for the Transition State Variation. A Computational Study, Salai Cheettu Ammal, M. Mishima, H. Yamataka
Faculty Publications

Nitroalkane Anomaly: Computational Study with Cluster and Continuum Modeling, H. Yamataka, Salai Cheettu Ammal
Faculty Publications

Chemical Interaction of NF₃ with Si (Part II): Density Functional Calculation Studies, A. Endou, T. W. Little, A. Yamada, K. Teraishi, M. Kubo, Salai Cheettu Ammal, A. Miyamoto, M. Kitajima, F. S. Ohuchi
Faculty Publications

Computer-Aided Design of Novel Heterogeneous Catalysts—A Combinatorial Computational Chemistry Approach, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Cheettu Ammal, S. Takami, M. Kubo, A. Miyamoto
Faculty Publications

Combinatorial Computational Chemistry Approach to the Design of Metal Oxide Electronics Materials, B. Rodion, Salai Cheettu Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Faculty Publications

Origin and Nature of Lithium and Hydrogen Bonds to Oxygen, Sulfur, and Selenium, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications

Combinatorial Computational Chemistry Approach to the Design of deNO_x Catalysts, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Cheettu Ammal, S. Takami, M. Kubo, A. Miyamoto
Faculty Publications

Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface, A. Yamada, A. Endou, H. Takaba, K. Teraishi, Salai Cheettu Ammal, M. Kubo, K. G. Nakamura, M. Kitajima, A. Miyamoto
Faculty Publications

Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials, Y. Oumi, H. Takaba, Salai Cheettu Ammal, M. Kubo, K. Teraishi, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Faculty Publications

Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics, T. Onozu, I. Gunji, R. Miura, Salai Cheettu Ammal, M. Kubo, K. Teraishi, A. Miyamoto, Y. Iyechika, T. Maeda
Faculty Publications

NH₃ Adsorption on the Brönsted and Lewis Acid Sites of V₂O₅ (010):  A Periodic Density Functional Study, X. Yin, H. Han, I. Gunji, A. Endou, Salai Cheettu Ammal, M. Kubo, A. Miyamoto
Faculty Publications

Adsorption of H₂O on the V₂O₅ (010) Surface Studied by Periodic Density Functional Calculations, X. Yin, A. Fahmi, H. Han, A. Endou, Salai Cheettu Ammal, M. Kubo, K. Teraishi, A. Miyamoto
Faculty Publications

Structure of the Benzene···ICl Complex:  A UVPES and ab Initio Molecular Orbital Study, Salai Cheettu Ammal, S. P. Ananthavel, P. Venuvanalingam, M. S. Hegde
Faculty Publications

Ab Initio and DFT Investigations of Lithium/Hydrogen Bonded Complexes of Trimethylamine, Dimethyl Ether and Dimethyl Sulfide, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications

Ab Initio Study of Formazan and 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Cheettu Ammal
Faculty Publications

UVPES and ab Initio Molecular Orbital Studies on the Electron Donor−Acceptor Complexes of Bromine with Methylamines, Salai Cheettu Ammal, S. P. Ananthavel, P. Venuvanalingam, M. S. Hegde
Faculty Publications