Search Results - "St. Amant, Alain"

Methane Oxidation Mechanism on Pt(111):  A Cluster Model DFT Study by Psofogiannakis, George, St-Amant, Alain, Ternan, Marten

“…The electronic energy barriers of surface reactions pertaining to the mechanism of the electrooxidation of methane on Pt (111) were estimated with density…”
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Nickel Alloy Catalysts for the Anode of a High Temperature PEM Direct Propane Fuel Cell by Vafaeyan, Shadi, Ternan, Marten, St-Amant, Alain

“…High temperature polymer electrode membrane fuel cells that use hydrocarbon as the fuel have many theoretical advantages over those that use hydrogen. For…”
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A computational study of the water-catalyzed formation of NH2CH2OH by Courmier, Delphine, Gardebien, Fabrice, Minot, Christian, St-Amant, Alain

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Gaussian density functional calculations on hydrogen-bonded systems by Sim, Fiona, St. Amant, Alain, Papai, Imre, Salahub, Dennis R

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Structure and Electron Detachment Energies of Al3P - and Al3P3 by Archibong, Edet F, St-Amant, Alain, Goh, Sor Koon, Marynick, Dennis

“…An attempt is made to assign several of the peaks observed in the anion photodetachment photoelectron spectra of Al3P- and Al 3 P 3 - reported by Gómez, Taylor…”
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Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method by Gallant, Roger T., St-Amant, Alain

“…A divide-and-conquer approach to the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method has been…”
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On the structure and electron photodetachment spectra of Ga3P- and Ga3As by ARCHIBONG, Edet F, ST-AMANT, Alain, SOR KOON GOH, MARYNICK, Dennis S

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Improving the efficiency and reliability of the divide-and-conquer approach to constructing the electronic density by Goh, Sor Koon, St-Amant, Alain

“…An analysis of the errors introduced by a divide-and-conquer approach to constructing the electronic density is performed for a series of 6–31G∗∗ density…”
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Toward linear scaling with fitted exchange-correlation terms in the LCGTO-DF method via a divide-and-conquer approach by Goh, Sor Koon, Gallant, Roger T., St-Amant, Alain

“…The conventional linear combination of Gaussian‐type orbitals (LCGTO) density functional (DF) method fits the exchange–correlation (XC) potentials and energy…”
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A computational study of the water-catalyzed formation of NH 2CH 2OH by Courmier, Delphine, Gardebien, Fabrice, Minot, Christian, St-Amant, Alain

“…The reaction of formaldehyde with ammonia to generate NH 2CH 2OH, an amino acid precursor, is studied at the CCSD(T)/6-311+G**//B3LYP/6-311+G** and…”
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An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3 by Archibong, Edet F, St-Amant, Alain

“…The low-lying electronic states of Al3As, AlAs3, and the corresponding anions have been studied at the B3LYP and CCSD(T) levels using the 6-311+G(2df)…”
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An ab Initio and Density Functional Study of Al 3 As, Al 3 As - , AlAs 3 , and AlAs 3 by Archibong, Edet F., St-Amant, Alain

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Molecular Structure of the AlO2 Dimer, Al2O4 by Archibong, Edet F, St-Amant, Alain

“…We report the results of our investigation of some stationary points on the singlet and triplet potential energy surfaces of Al2O4, one of the products…”
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Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2 by Archibong, Edet F, St-Amant, Alain

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On the photoelectron spectrum of Ga2P2 by Archibong, Edet F, St-Amant, Alain

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The cyclic MO2 (M=Al, Ga) systems: CCSD(T) and DFT studies of their structures, harmonic vibrational frequencies, and dissociation energies by Archibong, Edet F, St-Amant, Alain

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Electron detachment energies of AlAs − and AlAs 2 by Archibong, Edet F., St-Amant, Alain

“…The ground and low-lying excited states of AlAs −, AlAs, AlAs 2 −, and AlAs 2 are studied using DFT and CCSD(T) approximation. AlAs − has a 2Σ + ground state…”
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Ab initio and B3LYP–DFT calculations of GaP − and GaP 2−: the electron affinities and vibrational frequencies of GaP and GaP 2 by Archibong, Edet F, St-Amant, Alain

“…CCSD(T) and B3LYP equilibrium geometries, harmonic vibrational frequencies and electron detachment energies are reported for GaP − and GaP 2 −. GaP − has a 2 Σ…”
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On the photoelectron spectrum of Ga 2P 2 by Archibong, Edet F, St-Amant, Alain

“…The experimental photoelectron spectrum of Ga 2P 2 − reported by Taylor, Asmis, Xu and Neumark [Chem. Phys. Lett. 297 (1998) 133] is interpreted using quantum…”
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Electron detachment energies of AlAs− and AlAs2 by Archibong, Edet F., St-Amant, Alain

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