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Isotopic dietary reconstruction of humans from Middle Bronze Age Lerna, Argolid, Greece

Journal of archaeological science, 2008-11, Vol.35 (11), p.3028-3034

2008

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A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

The Journal of chemical physics, 2000-06, Vol.112 (22), p.9874-9880

2000

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Molecular Dimensions for Adsorptives

Journal of the American Chemical Society, 1998-06, Vol.120 (22), p.5509-5516

1998

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A theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from Rhodopseudomonas viridis

Journal of the American Chemical Society, 1991-10, Vol.113 (22), p.8210-8215

1991

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Binuclear 1,2,4,5-Tetraimino-3,6-diketocyclohexane Bis[bis(Bipyridine)ruthenium(II)] Redox Series

Inorganic chemistry, 2000-01, Vol.39 (1), p.141-152

2000

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Solvent effect on the first hyperpolarizabilities of conjugated organic molecules

The Journal of chemical physics, 1994-05, Vol.100 (10), p.7487-7494

1994

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A Method for Characterizing Effective Pore Sizes of Catalysts

The journal of physical chemistry. B, 1999-02, Vol.103 (8), p.1242-1249

1999

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Electronic Excitations in Aggregates of Bacteriochlorophylls

The journal of physical chemistry. B, 1998-09, Vol.102 (39), p.7640-7650

1998

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Effect of Height on the Competitive Ability of Wheat with Oats

Agronomy journal, 2008-11, Vol.100 (6), p.1729-1734

2008

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Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

The Journal of chemical physics, 2000-05, Vol.112 (17), p.7293-7299

2000

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Reconsideration of solvent effects calculated by semiempirical quantum chemical methods

Journal of computational chemistry, 1993-03, Vol.14 (3), p.371-377

1993

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Calculated spectra of hydrated ions of the first transition-metal series

Inorganic chemistry, 1986-07, Vol.25 (16), p.2728-2732

1986

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A Theoretical Model for the Active Site of Nitrogenase

Chemistry : a European journal, 1996-01, Vol.2 (1), p.83-87

1996

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On the n-.pi. blue shift accompanying solvation

Journal of the American Chemical Society, 1990-12, Vol.112 (25), p.9405-9406

1990

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Theoretical treatment of solvent effects on electronic spectroscopy

Journal of physical chemistry (1952), 1992-08, Vol.96 (17), p.6949-6957

1992

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Conformational Analysis of the Anhydrotetracycline Molecule: A Toxic Decomposition Product of Tetracycline

Journal of pharmaceutical sciences, 1998-02, Vol.87 (2), p.190-195

1998

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Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1997-03, Vol.101 (13), p.2478-2488

1997

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Investigating the Structural and Electronic Properties of Nitrile Hydratase Model Iron(III) Complexes Using Projected Unrestricted Hartree−Fock (PUHF) Calculations

Inorganic chemistry, 2001-04, Vol.40 (8), p.1837-1845

2001

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A Theoretical Examination of the Solvent Dependence of the Metal-to-Ligand Charge-Transfer Band in Amino Ruthenium Complexes

Journal of the American Chemical Society, 1999-01, Vol.121 (2), p.399-404

1999

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A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

Chemical physics letters, 1985-01, Vol.122 (3), p.264-270

1985

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Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species

Inorganic chemistry, 1990-01, Vol.29 (1), p.1-3

1990

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Crystal field and molecular orbital calculation of the optical transitions in Ce doped alkaline earth sulfide (MgS, CaS, SrS, and BaS) phosphors

Journal of luminescence, 1998-06, Vol.78 (4), p.245-257

1998

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Calculated Structures and Electronic Absorption Spectroscopy for Magnesium Phthalocyanine and Its Anion Radical

Inorganic chemistry, 1995-05, Vol.34 (11), p.2969-2979

1995

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Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 1999-06, Vol.103 (23), p.4553-4559

1999

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On the reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase

Theoretical chemistry accounts, 1997-08, Vol.96 (3), p.141-145

1997

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Isotopic dietary reconstruction of humans from Middle Bronze Age Lerna, Argolid, Greece

A Monte Carlo-quantum mechanics study of the solvatochromic shifts of the lowest transition of benzene

Molecular Dimensions for Adsorptives

A theoretical examination of the electronic structure and spectroscopy of the photosynthetic reaction center from Rhodopseudomonas viridis

Binuclear 1,2,4,5-Tetraimino-3,6-diketocyclohexane Bis[bis(Bipyridine)ruthenium(II)] Redox Series

Solvent effect on the first hyperpolarizabilities of conjugated organic molecules

A Method for Characterizing Effective Pore Sizes of Catalysts

Electronic Excitations in Aggregates of Bacteriochlorophylls

Effect of Height on the Competitive Ability of Wheat with Oats

Including dispersion in configuration interaction-singles calculations for the spectroscopy of chromophores in solution

Reconsideration of solvent effects calculated by semiempirical quantum chemical methods

Calculated spectra of hydrated ions of the first transition-metal series

A Theoretical Model for the Active Site of Nitrogenase

On the n-.pi. blue shift accompanying solvation

Theoretical treatment of solvent effects on electronic spectroscopy

Conformational Analysis of the Anhydrotetracycline Molecule: A Toxic Decomposition Product of Tetracycline

Development of a Hybrid Quantum Chemical and Molecular Mechanics Method with Application to Solvent Effects on the Electronic Spectra of Uracil and Uracil Derivatives

Investigating the Structural and Electronic Properties of Nitrile Hydratase Model Iron(III) Complexes Using Projected Unrestricted Hartree−Fock (PUHF) Calculations

A Theoretical Examination of the Solvent Dependence of the Metal-to-Ligand Charge-Transfer Band in Amino Ruthenium Complexes

A Broyden—Fletcher—Goldfarb—Shanno optimization procedure for molecular geometries

Utility of the semiempirical INDO/1 method for the calculation of the geometries of second-row transition-metal species

Crystal field and molecular orbital calculation of the optical transitions in Ce doped alkaline earth sulfide (MgS, CaS, SrS, and BaS) phosphors

Calculated Structures and Electronic Absorption Spectroscopy for Magnesium Phthalocyanine and Its Anion Radical

Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules

On the reduced and oxidized forms of the FeMo- cofactor of Azotobacter vinelandii nitrogenase

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