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A computational study of solvent effects on the conformation of dopamine

Journal of the American Chemical Society, 1992-10, Vol.114 (21), p.8226-8231

1992

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Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices

Journal of medicinal chemistry, 1991-05, Vol.34 (5), p.1668-1674

1991

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Conformational Preferences of 2-Phenethylamines. A Computational Study of Substituent and Solvent Effects on the Intramolecular Amine−Aryl Interactions in Charged and Neutral 2-Phenethylamines

Journal of the American Chemical Society, 1997-12, Vol.119 (50), p.12292-12299

1997

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Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships

Accounts of chemical research, 1993-11, Vol.26 (11), p.599-605

1993

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Analysis of Solute/Solvent Interactions for the Acidity of Acetic Acids by Theoretical Descriptors

Journal of organic chemistry, 1994-12, Vol.59 (26), p.8040-8046

1994

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Using the theoretical linear energy solvation energy relationship to correlate and predict nasal pungency thresholds

Journal of molecular graphics & modelling, 2002, Vol.20 (4), p.277-280

2002

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Linear Free Energy Relationships Using Quantum Mechanical Descriptors

Reviews in Computational Chemistry, 2002-01, p.211-255

2002

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Using theoretical descriptions in quantitative structure activity relationships: Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates

Chemosphere (Oxford), 1997-11, Vol.35 (10), p.2417-2447

1997

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Using theoretical descriptors in quantitative structure–activity relationships: gas phase acidity

J. Chem. Soc., Perkin Trans. 2, 1993 (4), p.773-782

1993

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Solubility Properties in Polymers and Biological Media 5: An Analysis of the Physicochemical Properties Which Influence Octanol–Water Partition Coefficients of Aliphatic and Aromatic Solutes

Journal of pharmaceutical sciences, 1985-08, Vol.74 (8), p.807-814

1985

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Effect of Fluorine Substitution on Phenol Acidities in the Gas Phase and in Aqueous Solution. A Computational Study Using Continuum Solvation Models

Journal of organic chemistry, 1994-09, Vol.59 (18), p.5239-5245

1994

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Using theoretical descriptors in structure-activity relationships: Solubility in supercritical CO2

Journal of physical organic chemistry, 1993-10, Vol.6 (10), p.539-544

1993

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Using theoretical descriptions in structure activity relationships: retention indices of sulfur vesicants and related compounds

Journal of the Chemical Society, Perkin Transactions 2, 1996 (1), p.83

1996

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Using theoretical descriptors in quantitative structure–property relationships: 3-carboxybenzisoxazole decarboxylation kinetics

J. Chem. Soc., Perkin Trans. 2, 1994 (7), p.1641-1650

1994

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Using theoretical descriptors in quantitative structure activity relationships : Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates

Chemosphere (Oxford), 1997-11, Vol.35 (10), p.2417-2447

1997

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Computational studies of open-shell phosphorus oxyacids. 1. Phosphorus-hydrogen bond homolysis in dehydrodioxophosphoranyl (H2PO2)

Journal of the American Chemical Society, 1990-07, Vol.112 (14), p.5460-5464

1990

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Using theoretical descriptors in linear free energy relationships: characterizing several polarity, acid and basicity scales

Journal of physical organic chemistry, 1999-08, Vol.12 (8), p.645-653

1999

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Conformational Analysis of Sulfur Mustard from Molecular Mechanics, Semiempirical, and ab Initio Methods

Journal of physical chemistry (1952), 1994-04, Vol.98 (14), p.3669-3674

1994

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Using theoretical descriptors in quantitative structure activity relationships: Some physicochemical properties

Journal of physical organic chemistry, 1992-07, Vol.5 (7), p.395-408

1992

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Computational Modeling to Predict Human Toxicity

Chemical Warfare Agents, 2019, p.723-747

3, 2019

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Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution

Journal of computational chemistry, 1993-03, Vol.14 (3), p.353-362

1993

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Using theoretical descriptors in quantitative structure-activity relationships: HPLC capacity factors for energetic materials

Structural chemistry, 1995-08, Vol.6 (4-5), p.357-365

1995

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An improved eikonal treatment of rotationally inelastic HeH2 scattering

International journal of quantum chemistry, 1993-03, Vol.48 (S27), p.527-545

1993

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Using theoretical descriptors in structure–activity relationships: Solubility in supercritical CO 2

Journal of physical organic chemistry, 1993-10, Vol.6 (10), p.539-544

1993

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Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

Collection of Czechoslovak chemical communications, 1999, Vol.64 (11), p.1727-1747

1999

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A computational study of solvent effects on the conformation of dopamine

Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices

Conformational Preferences of 2-Phenethylamines. A Computational Study of Substituent and Solvent Effects on the Intramolecular Amine−Aryl Interactions in Charged and Neutral 2-Phenethylamines

Use of calculated quantum chemical properties as surrogates for solvatochromic parameters in structure-activity relationships

Analysis of Solute/Solvent Interactions for the Acidity of Acetic Acids by Theoretical Descriptors

Using the theoretical linear energy solvation energy relationship to correlate and predict nasal pungency thresholds

Linear Free Energy Relationships Using Quantum Mechanical Descriptors

Using theoretical descriptions in quantitative structure activity relationships: Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates

Using theoretical descriptors in quantitative structure–activity relationships: gas phase acidity

Solubility Properties in Polymers and Biological Media 5: An Analysis of the Physicochemical Properties Which Influence Octanol–Water Partition Coefficients of Aliphatic and Aromatic Solutes

Effect of Fluorine Substitution on Phenol Acidities in the Gas Phase and in Aqueous Solution. A Computational Study Using Continuum Solvation Models

Using theoretical descriptors in structure-activity relationships: Solubility in supercritical CO2

Using theoretical descriptions in structure activity relationships: retention indices of sulfur vesicants and related compounds

Using theoretical descriptors in quantitative structure–property relationships: 3-carboxybenzisoxazole decarboxylation kinetics

Using theoretical descriptors in quantitative structure activity relationships : Application to partition properties of alkyl (1-phenylsulfonyl)cycloalkane-carboxylates

Computational studies of open-shell phosphorus oxyacids. 1. Phosphorus-hydrogen bond homolysis in dehydrodioxophosphoranyl (H2PO2)

Using theoretical descriptors in linear free energy relationships: characterizing several polarity, acid and basicity scales

Conformational Analysis of Sulfur Mustard from Molecular Mechanics, Semiempirical, and ab Initio Methods

Using theoretical descriptors in quantitative structure activity relationships: Some physicochemical properties

Computational Modeling to Predict Human Toxicity

Conformational dependence of the electrostatic potential-derived charges of dopamine: Ramifications in molecular mechanics force field calculations in the gas phase and in aqueous solution

Using theoretical descriptors in quantitative structure-activity relationships: HPLC capacity factors for energetic materials

An improved eikonal treatment of rotationally inelastic HeH2 scattering

Using theoretical descriptors in structure–activity relationships: Solubility in supercritical CO 2

Computational Parameters in Correlation Analysis: Gas-Water Distribution Coefficient

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