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Methane Oxidation Mechanism on Pt(111): A Cluster Model DFT Study

The journal of physical chemistry. B, 2006-12, Vol.110 (48), p.24593-24605

2006

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Nickel Alloy Catalysts for the Anode of a High Temperature PEM Direct Propane Fuel Cell

Journal of chemistry, 2014-01, Vol.2014, p.1-8

2014

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A computational study of the water-catalyzed formation of NH2CH2OH

Chemical physics letters, 2005-04, Vol.405 (4-6), p.357-363

2005

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

Chemical physics letters, 1990-06, Vol.169 (5), p.387-392

1990

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Gaussian density functional calculations on hydrogen-bonded systems

Journal of the American Chemical Society, 1992-05, Vol.114 (11), p.4391-4400

1992

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Structure and Electron Detachment Energies of Al3P - and Al3P3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-06, Vol.106 (24), p.5932-5937

2002

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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

Journal of computational chemistry, 1995-12, Vol.16 (12), p.1483-1506

1995

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

Chemical physics letters, 2002-08, Vol.361 (5-6), p.411-420

2002

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

Chemical physics letters, 1996-07, Vol.256 (6), p.569-574

1996

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Improving the efficiency and reliability of the divide-and-conquer approach to constructing the electronic density

Chemical physics letters, 1997-08, Vol.274 (5), p.429-438

1997

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

International journal of quantum chemistry, 1998, Vol.69 (3), p.405-421

1998

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An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (32), p.7390-7398

2002

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Propane Fuel Cells: Selectivity for Partial or Complete Reaction

Journal of Fuels, 2014-01, Vol.2014, p.1-9

2014

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

Chemical physics letters, 2000-01, Vol.316 (1-2), p.151-159

2000

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On the photoelectron spectrum of Ga2P2

Chemical physics letters, 2000-11, Vol.330 (1-2), p.199-206

2000

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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

The Journal of chemical physics, 1998-07, Vol.109 (3), p.962-972

1998

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Calculation of equilibrium geometries and harmonic frequencies by the LCGTO-MCP-local spin density method

International journal of quantum chemistry, 1990-01, Vol.38 (S24), p.29-39

1990

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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

Chemical physics letters, 1998-03, Vol.284 (5-6), p.331-338

1998

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Electron detachment energies of AlAs− and AlAs2

Chemical physics letters, 2002-04, Vol.355 (3-4), p.249-256

2002

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Monte Carlo free energy calculations using electronic structure methods

The Journal of chemical physics, 2008-04, Vol.128 (15), p.154110-154110-13

2008

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An ab initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

ChemInform, 2002-11, Vol.33 (45), p.2-2

2002

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A computational study of the water-catalyzed formation of NH 2CH 2OH

Chemical physics letters, 2005, Vol.405 (4), p.357-363

2005

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An ab Initio and Density Functional Study of Al 3 As, Al 3 As - , AlAs 3 , and AlAs 3

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2002-08, Vol.106 (32), p.7390-7398

2002

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Molecular Structure of the AlO2 Dimer, Al2O4

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1998-08, Vol.102 (34), p.6877-6882

1998

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Electron detachment energies of AlAs − and AlAs 2

Chemical physics letters, 2002, Vol.355 (3), p.249-256

2002

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Methane Oxidation Mechanism on Pt(111): A Cluster Model DFT Study

Nickel Alloy Catalysts for the Anode of a High Temperature PEM Direct Propane Fuel Cell

A computational study of the water-catalyzed formation of NH2CH2OH

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

Gaussian density functional calculations on hydrogen-bonded systems

Structure and Electron Detachment Energies of Al3P - and Al3P3

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

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

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

Improving the efficiency and reliability of the divide-and-conquer approach to constructing the electronic density

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

An ab Initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

Propane Fuel Cells: Selectivity for Partial or Complete Reaction

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

On the photoelectron spectrum of Ga2P2

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

Calculation of equilibrium geometries and harmonic frequencies by the LCGTO-MCP-local spin density method

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

Electron detachment energies of AlAs− and AlAs2

Monte Carlo free energy calculations using electronic structure methods

An ab initio and Density Functional Study of Al3As, Al3As-, AlAs3, and AlAs3

A computational study of the water-catalyzed formation of NH 2CH 2OH

An ab Initio and Density Functional Study of Al 3 As, Al 3 As - , AlAs 3 , and AlAs 3

Molecular Structure of the AlO2 Dimer, Al2O4

Electron detachment energies of AlAs − and AlAs 2

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