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Ionization energy reductions in small 2,5-dihydroxybenzoic acid-proline clusters

Journal of mass spectrometry., 2002-11, Vol.37 (11), p.1131-1140

2002

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An investigation of the MAM angle in compounds of general formula [ML n] 2(μ-A)

Polyhedron, 1996-06, Vol.15 (18), p.3045-3074

1996

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Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)

Inorganic chemistry, 2000-08, Vol.39 (17), p.3894-3901

2000

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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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Ability of fullerenes to act as η6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study

Journal of computational chemistry, 2001-12, Vol.22 (16), p.1881-1886

2001

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

Theoretical chemistry accounts, 1998-05, Vol.99 (3), p.197-206

1998

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The Carbonylation Reaction of CH3Co(CO)4: A Detailed Density Functional Study

Organometallics, 2002-05, Vol.21 (11), p.2262-2267

2002

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The Carbonylation Reaction of CH 3 Co(CO) 4 : A Detailed Density Functional Study

Organometallics, 2002-05, Vol.21 (11), p.2262-2267

2002

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Ability of fullerenes to act as η 6 ligands in transition metal complexes. A comparative PM3(tm)–density functional theory study

Journal of computational chemistry, 2001-12, Vol.22 (16), p.1881-1886

2001

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Electronic structure of AlP3 and AlP-3

Chemical physics letters, 2002, Vol.361 (3-4), p.214-218

2002

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Structure and Electron Detachment Energies of Al 3 P - and Al 3 P 3

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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On the structure and electron photodetachment spectra of Ga 3P − and Ga 3As

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

2002

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Electronic structure of AlP3 and AlP3

Chemical physics letters, 2002-07, Vol.361 (3-4), p.214-218

2002

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Electronic structure of AlP 3 and AlP 3

Chemical physics letters, 2002, Vol.361 (3), p.214-218

2002

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

Chemical physics letters, 1997-01, Vol.264 (1), p.9-16

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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New algorithms for electronic structure calculations on large molecules

Goh, Sor Koon

1999

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

Theoretical and Computational Chemistry, 1996, Vol.4, p.465-495

1996

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A comparative DFT-MP2 study of the Creutz–Taube ion and related systems

Journal of molecular structure. Theochem, 2002-07, Vol.588 (1), p.223-226

2002

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Ionization energy reductions in small 2,5-dihydroxybenzoic acid-proline clusters

An investigation of the MAM angle in compounds of general formula [ML n] 2(μ-A)

Copper and Silver Complexes Containing Organic Azide Ligands: Syntheses, Structures, and Theoretical Investigation of [HB(3,5-(CF3)2Pz)3]CuNNN(1-Ad) and [HB(3,5-(CF3)2Pz)3]AgN(1-Ad)NN (Where Pz = Pyrazolyl and 1-Ad = 1-Adamantyl)

Structure and Electron Detachment Energies of Al3P - and Al3P3

Ability of fullerenes to act as η6 ligands in transition metal complexes. A comparative PM3(tm)-density functional theory study

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

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

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

The Carbonylation Reaction of CH3Co(CO)4: A Detailed Density Functional Study

The Carbonylation Reaction of CH 3 Co(CO) 4 : A Detailed Density Functional Study

Ability of fullerenes to act as η 6 ligands in transition metal complexes. A comparative PM3(tm)–density functional theory study

Electronic structure of AlP3 and AlP-3

Structure and Electron Detachment Energies of Al 3 P - and Al 3 P 3

On the structure and electron photodetachment spectra of Ga 3P − and Ga 3As

Electronic structure of AlP3 and AlP3

Electronic structure of AlP 3 and AlP 3

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

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

New algorithms for electronic structure calculations on large molecules

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

A comparative DFT-MP2 study of the Creutz–Taube ion and related systems

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