A. St.-Amant

发表

Methane oxidation mechanism on Pt(111): a cluster model DFT study.

M. Ternan, G. Psofogiannakis, A. St.-Amant, 2006, The journal of physical chemistry. B.

Toward linear scaling with fitted exchange–correlation terms in the LCGTO‐DF method via a divide‐and‐conquer approach

A. St.-Amant, S. Goh, Roger T. Gallant, 1998 .

On the Structure of Al2O3 and Photoelectron Spectra of Al2O2- and Al2O3-

Alain St-Amant, Edet F. Archibong, A. St.-Amant, 1999 .

Ab initio and B3LYP–DFT calculations of GaP− and GaP2−: the electron affinities and vibrational frequencies of GaP and GaP2

A. St.-Amant, E. Archibong, 2000 .

On the photoelectron spectrum of Ga2P2

A. St.-Amant, E. Archibong, 2000 .

Using a fitted electronic density to improve the efficiency of a linear combination of Gaussian-type orbitals calculation

A. St.-Amant, S. Goh, 1997 .

A divide-and-conquer implementation of the linear combination of gaussian-type orbitals density functional (LCGTO-DF) method

A. St.-Amant, S. Goh, Roger T. Gallant, 1996 .

Monte Carlo free energy calculations using electronic structure methods.

A. St.-Amant, D. R. Matusek, S. Osborne, 2008, The Journal of chemical physics.

A computational study of the water-catalyzed formation of NH2CH2OH

C. Minot, A. St.-Amant, F. Gardebien, 2005 .

The cyclic MO2 (M=Al, Ga) systems: CCSD(T) and DFT studies of their structures, harmonic vibrational frequencies, and dissociation energies

Alain St-Amant, Edet F. Archibong, A. St.-Amant, 1998 .

Vibrational analysis of formate adsorbed on Ni(110) : LCGTO-MCP-LSD study

D. Salahub, I. Pápai, J. Ushio, 1992 .

A study of Gen− and Gen (n=2–6) using B3LYP-DFT and CCSD(T) methods: The structures and electron affinities of small germanium clusters

A. St.-Amant, E. Archibong, 1998 .

New algorithm for the optimization of geometries in local density functional theory

D. Salahub, A. St.-Amant, 1990 .

On the structure and electron photodetachment spectra of Ga3P− and Ga3As−

D. Marynick, A. St.-Amant, S. Goh, 2002 .

Molecular structure of mono- and dicarbonyls of rhodium and palladium

I. Pápai, D. Salahub, I. Pápai, 1992 .

Propane Fuel Cells: Selectivity for Partial or Complete Reaction

M. Ternan, A. St.-Amant, Shadi Vafaeyan, 2014 .

Calculation of molecular geometries, relative conformational energies, dipole moments, and molecular electrostatic potential fitted charges of small organic molecules of biochemical interest by density functional theory

Peter A. Kollman, Thomas A. Halgren, Wendy D. Cornell, 1995, J. Comput. Chem..

Electron detachment energies of AlAs− and AlAs2−

A. St.-Amant, E. Archibong, 2002 .

Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method

A. St.-Amant, Roger T. Gallant, 1996 .

A scalable divide-and-conquer algorithm combining coarse and fine-grain parallelization

Alain St-Amant, Carlos P. Sosa, Sor Koon Goh, 1998 .