Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO₃, Suwit Suthirakun, Salai Cheettu Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Conrad zur Loye, 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

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

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

Modeling the noble metal/TiO₂ (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study, Salai Cheettu Ammal, Andreas Heyden
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

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

Density Functional Theory Calculations of Molecular Nitrogen on a Ruthenium Cluster, K. N. Shrivastavaa, Salai Cheettu Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
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

π-systems as lithium/hydrogen bond acceptors: Some theoretical observations, Salai Cheettu Ammal, P. Venuvanalingam
Faculty Publications

Lithium bonding interaction in H₂CY⋯LiF (Y=O,S) complexes: A theoretical probe, Salai Cheettu Ammal, P. Venuvanalingam, S. Pal
Faculty Publications

Electron Donor-Acceptor Complexes of I₂ with Diethyl Ether and Diethyl Sulphide. An Ab Initio MO Study, Salai Cheettu Ammal, S. P. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. S. Hegde
Faculty Publications

Ultraviolet Photoelectron Spectroscopy of Complexes of Bromine with n-Donors in the Vapor Phase, S. P. Ananthavel, Salai Cheettu Ammal, P. Venuvanalingam, J. Chandrasekhar, M. S. Hegde
Faculty Publications