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- Density functional theory (5)
- DFT (4)
- Microkinetic modeling (3)
- Three-phase boundary (3)
- Water-gas shift reaction (3)
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- Ab initio (2)
- Adsorbate-induced changes (2)
- Adsorption (2)
- Bromine (2)
- Doped SrTiO3 (2)
- Electron donor-acceptor complexes (2)
- Interface reaction (2)
- Mixed ionic/electronic conductivity (2)
- Redox pathway (2)
- Solid oxide fuel cell anode (2)
- UVPES (2)
- Water–gas shift reaction (2)
- 3-nitroformazan (1)
- Ab initio calculations (1)
- Ab initio molecular orbital studies (1)
- Ab initio molecular orbital study (1)
- Acetylene (1)
- Anodic solid oxide (1)
- Anodic solid oxide fuel cell (1)
- Apparent activation barrier (1)
- Associative carboxyl mechanism (1)
- Aziridines (1)
- Basis sets (1)
- Beckmann reaction (1)
Articles 1 - 30 of 36
Full-Text Articles in Physical Sciences and Mathematics
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, Suwit Suthirakun, Salai Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Nature Of PtN/Ceo2 (111) Surface Under Water–Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, S. Aranifard, Salai Ammal, Andreas Heyden
Nature Of PtN/Ceo2 (111) Surface Under Water–Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Origin Of The Unique Activity Of Pt/Tio2 Catalysts For The Water–Gas Shift Reaction, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Ab Initio Study Of Formazan And 3-Nitroformazan, G. Buemi, F. Zuccarello, P. Venuvanalingam, M. Ramalingam, Salai Ammal
Salai C. Ammal
Formazan and 3-nitroformazan have been investigated at abinitio level (MP2/6-31G** and B3LYP/6-31G**) in all their possible conformations, for studying the various possibilities of intramolecular hydrogen bonding formation. The trans-syn-s-cis (TSSC), known also asyellowform, has been found to be the most stable conformer (at least in the gas phase) in both compounds. This particular structure is strongly stabilized by a N–H···N hydrogen bridge, which gives rise to a hexatomic chelate ring, with the possibility of a proton transfer process.This closely resembles that of malondialdehyde, previously studied, in the evolution of the potential energy shape but with a greater barrier height. Various …
Structure Of The Benzene···Icl Complex: A Uvpes And Ab Initio Molecular Orbital Study, Salai Ammal, S. Ananthavel, P. Venuvanalingam, M. Hegde
Structure Of The Benzene···Icl Complex: A Uvpes And Ab Initio Molecular Orbital Study, Salai Ammal, S. Ananthavel, P. Venuvanalingam, M. Hegde
Salai C. Ammal
No abstract provided.
Ring Cleavage Of Aziridines By Difluoroamine: Mechanistic Insights From Ab Initio And Dft Study, A. Kalaiselvan, Salai Ammal, P. Venuvanalingam, H. Yamataka
Ring Cleavage Of Aziridines By Difluoroamine: Mechanistic Insights From Ab Initio And Dft Study, A. Kalaiselvan, Salai Ammal, P. Venuvanalingam, H. Yamataka
Salai C. Ammal
No abstract provided.
Origin And Nature Of Lithium And Hydrogen Bonds To Oxygen, Sulfur, And Selenium, Salai Ammal, P. Venuvanalingam
Origin And Nature Of Lithium And Hydrogen Bonds To Oxygen, Sulfur, And Selenium, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
No abstract provided.
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Theoretical Investigation Of H2 Oxidation On The Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface Under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Ammal, A. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad Zur Loye, E. Carter, Andreas Heyden
Salai C. Ammal
No abstract provided.
Uvpes And Ab Initio Molecular Orbital Studies On The Electron Donor−Acceptor Complexes Of Bromine With Methylamines, Salai Ammal, S. Ananthavel, P. Venuvanalingam, M. Hegde
Uvpes And Ab Initio Molecular Orbital Studies On The Electron Donor−Acceptor Complexes Of Bromine With Methylamines, Salai Ammal, S. Ananthavel, P. Venuvanalingam, M. Hegde
Salai C. Ammal
No abstract provided.
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Modeling The Noble Metal/Tio2 (110) Interface With Hybrid Dft Functionals: A Periodic Electrostatic Embedded Cluster Model Study, Salai Ammal, Andreas Heyden
Salai C. Ammal
The interaction of Aun and Ptn (n=2,3) clusters with the stoichiometric and partially reduced rutile TiO2 (110) surfaces has been investigated using periodic slab and periodic electrostatic embedded cluster models. Compared to Au clusters, Pt clusters interact strongly with both stoichiometric and reduced TiO2 (110) surfaces and are able to enhance the reducibility of the TiO2 (110) surface, i.e., reduce the oxygen vacancy formation energy. The focus of this study is the effect of Hartree–Fock exchange on the description of the strength of chemical bonds at the interface of Au/Pt clusters and the TiO2 (110) surface. Hartree–Fock exchange helps describing …
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Obtaining Mixed Ionic/Electronic Conductivity In Perovskite Oxides In A Reducing Environment: A Computational Prediction For Doped Srtio3, S. Suthirakun, Salai Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad Zur Loye, Andreas Heyden
Salai C. Ammal
No abstract provided.
Computer-Aided Design Of Novel Heterogeneous Catalysts—A Combinatorial Computational Chemistry Approach, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Computer-Aided Design Of Novel Heterogeneous Catalysts—A Combinatorial Computational Chemistry Approach, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Salai C. Ammal
No abstract provided.
Thermal Isomerization At A C=N Double Bond: How Does The Mechanism Vary With The Substituent?, H. Yamataka, Salai Ammal, T. Asana, Y. Ohga
Thermal Isomerization At A C=N Double Bond: How Does The Mechanism Vary With The Substituent?, H. Yamataka, Salai Ammal, T. Asana, Y. Ohga
Salai C. Ammal
No abstract provided.
Combinatorial Computational Chemistry Approach To The Design Of DenoX Catalysts, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Combinatorial Computational Chemistry Approach To The Design Of DenoX Catalysts, K. Yajima, Y. Ueda, H. Tsuruya, T. Kanougi, Y. Oumi, Salai Ammal, S. Takami, M. Kubo, A. Miyamoto
Salai C. Ammal
No abstract provided.
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
L-Shaped Three-Center Two-Electron (C−C−C)+ Bonding Array, N. Yoshikai, Salai Ammal, E. Nakamura
Salai C. Ammal
No abstract provided.
Adsorbate-Induced Changes In The Surface Composition Of Bimetallic Clusters: Pt−Au On Tio2 (110), S. Tenney, J. Ratliff, C. Roberts, W. He, Salai Ammal, Andreas Heyden, Donna Chen
Adsorbate-Induced Changes In The Surface Composition Of Bimetallic Clusters: Pt−Au On Tio2 (110), S. Tenney, J. Ratliff, C. Roberts, W. He, Salai Ammal, Andreas Heyden, Donna Chen
Salai C. Ammal
No abstract provided.
Nucleation, Growth, And Adsorbate-Induced Changes In Composition For Co–Au Bimetallic Clusters On Tio2, R. Galhenage, Salai Ammal, H. Yan, A. Duke, S. Tenney, Andreas Heyden, Donna Chen
Nucleation, Growth, And Adsorbate-Induced Changes In Composition For Co–Au Bimetallic Clusters On Tio2, R. Galhenage, Salai Ammal, H. Yan, A. Duke, S. Tenney, Andreas Heyden, Donna Chen
Salai C. Ammal
No abstract provided.
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Dynamic Path Bifurcation For The Beckmann Reaction: Observation And Implication, H. Yamataka, M. Sato, H. Hasegawa, Salai Ammal
Salai C. Ammal
The reaction of oximes to amides, known as the Beckmann rearrangement, may undergo fragmentation to form carbocations + nitriles instead of amides when the cations have reasonable stability. The reactions of oxime derivatives of 1-substituted-phenyl-2-propanones and 3-substituted-phenyl-2-butanones in aqueous solvents gave both rearrangement and fragmentation products, the ratio of which was dependent on substituents. Transition state (TS) optimizations and intrinsic reaction coordinate (IRC) calculations for the reaction of 1-phenyl-2-propanone oximes showed that there is a single TS for each substituted compound. The IRC path from the TS either led to a rearrangement product or a fragmentation product depending on the …
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Density Functional Theory Calculations Of Molecular Nitrogen On A Ruthenium Cluster, K. Shrivastavaa, Salai Ammal, H. Tsuruya, S. Takami, A. Endou, M. Kubo, K. Teraishi, A. Miyamoto, A. Ozaki
Salai C. Ammal
No abstract provided.
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Ab Initio And Dft Investigations Of Lithium/Hydrogen Bonded Complexes Of Trimethylamine, Dimethyl Ether And Dimethyl Sulfide, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio and DFT computations have been carried out on LiF and HF complexes of a set of n-donors viz. trimethylamine, dimethyl ether and dimethyl sulfide with a 6-31++G(d,p) basis set. The effect of correlation has been included with MP2, MP4 and DFT calculations. NBO analyses of the wavefunctions have been performed to examine the intermolecular interaction at the orbital level. Calculations reveal that these donors form strong n→σ* complexes and computed binding energies of the (CH3)2O···HF complex agree very well with the experimental binding energies from IR spectroscopy. LiF forms stronger complexes than HF, …
Combined Dft And Microkinetic Modeling Study Of Hydrogen Oxidation At The Ni/Ysz Anode Of Solid Oxide Fuel Cells, Salai Ammal, Andreas Heyden
Combined Dft And Microkinetic Modeling Study Of Hydrogen Oxidation At The Ni/Ysz Anode Of Solid Oxide Fuel Cells, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Π-Systems As Lithium/Hydrogen Bond Acceptors: Some Theoretical Observations, Salai Ammal, P. Venuvanalingam
Salai C. Ammal
Ab initio calculations at the Hartree–Fock and correlated levels and density functional theory calculations have been performed with 6-31++G(d,p) and 6-311++G(d,p)basis sets on LiF and HF complexes of benzene, ethylene, and acetylene. Complex binding energies have been corrected for basis set superposition error, and zero point energy corrections have been done on Hartree–Fock binding energies. Computed results indicate that the complexes exist in different conformations and among them those with π-lithium and π-hydrogen bonds are the most stable. π-lithium bonds are stronger than π-hydrogen bonds. The computed binding energies and geometry of HF complexes correlate well with the available experimental …
Linear Free Energy Relationship And Kinetic Isotope Effects As Measures For The Transition State Variation. A Computational Study, Salai Ammal, M. Mishima, H. Yamataka
Linear Free Energy Relationship And Kinetic Isotope Effects As Measures For The Transition State Variation. A Computational Study, Salai Ammal, M. Mishima, H. Yamataka
Salai C. Ammal
No abstract provided.
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Electron Donor-Acceptor Complexes Of I2 With Diethyl Ether And Diethyl Sulphide. An Ab Initio Mo Study, Salai Ammal, S. Ananthavel, J. Chandrasekhar, P. Venuvanalingam, M. Hegde
Salai C. Ammal
No abstract provided.
On The Importance Of The Associative Carboxyl Mechanism For The Water-Gas Shift Reaction At Pt/Ceo2 Interface Sites, S. Aranifard, Salai Ammal, Andreas Heyden
On The Importance Of The Associative Carboxyl Mechanism For The Water-Gas Shift Reaction At Pt/Ceo2 Interface Sites, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
On The Importance Of Metal–Oxide Interface Sites For The Water–Gas Shift Reaction Over Pt/Ceo2 Catalysts, S. Aranifard, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.
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 Ammal, M. Kubo, A. Miyamoto
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 Ammal, M. Kubo, A. Miyamoto
Salai C. Ammal
No abstract provided.
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Synergistic Dimetallic Effects In Propargylic Substitution Reaction Catalyzed By Thiolate-Bridged Diruthenium Complex, Salai Ammal, N. Yoshikai, Y. Inada, Y. Nishibayashi, E. Nakamura
Salai C. Ammal
No abstract provided.
Linear Free Energy Relationship And Kinetic Isotope Effects As Measures For The Transition-State Variation: A Case Of The Neophyl System, Salai Ammal, H. Yamataka
Linear Free Energy Relationship And Kinetic Isotope Effects As Measures For The Transition-State Variation: A Case Of The Neophyl System, Salai Ammal, H. Yamataka
Salai C. Ammal
No abstract provided.
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Combinatorial Computational Chemistry Approach To The Design Of Metal Oxide Electronics Materials, B. Rodion, Salai Ammal, Y. Inaba, Y. Oumi, S. Takami, M. Kubo, A. Miyamoto, M. Kawasaki, M. Yoshimoto, H. Koinuma
Salai C. Ammal
Combinatorial chemistry has been developed as an experimental method where it is possible to synthesize hundreds of samples all at once and examine their properties. Recently, we introduced the concept of combinatorial approach to computational chemistry for material design and proposed a new method called `a combinatorial computational chemistry'. In this approach, the effects of large number of dopants, substrates, and buffer layers on the structures, electronic states, and properties of metal oxide electronics material is estimated systematically using computer simulations techniques, in order to predict the best dopant, substrate, and buffer layer for each metal oxide electronics materials.