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

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

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

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

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

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