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Articles 1 - 14 of 14
Full-Text Articles in Physical Sciences and Mathematics
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.
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.
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.
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 …
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.
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.
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.
Nature Of PtN/Tio2 (110) Interface Under Water-Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, Salai Ammal, Andreas Heyden
Nature Of PtN/Tio2 (110) Interface Under Water-Gas Shift Reaction Conditions: A Constrained Ab Initio Thermodynamics Study, Salai Ammal, Andreas Heyden
Salai C. Ammal
No abstract provided.