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51

Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Giuliano Alagona, Raffaello Lazzaroni, Caterina Ghio

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 435 KB

english, 2011

52

Caco-2 cell permeability modelling: a neural network coupled genetic algorithm approach

Armida Di Fenza, Giuliano Alagona, Caterina Ghio, Riccardo Leonardi, Alessandro Giolitti, Andrea Madami

Journal:

Journal of Computer-Aided Molecular Design

Year:

2007

Language:

english

File:

PDF, 325 KB

english, 2007

53

The effect of intramolecular H-bonds on the aqueous solution continuum description of the N-protonated form of dopamine

Giuliano Alagona, Caterina Ghio

Journal:

Chemical Physics

Year:

1996

Language:

english

File:

PDF, 950 KB

english, 1996

54

Ab Initio Studies on N-Methylacetamide

Vincenzo Villani, Giuliano Alagona, Caterina Ghio

Journal:

Molecular Engineering

Year:

1998

Language:

english

File:

PDF, 171 KB

english, 1998

55

Theoretical Studies on the Continuum Solvation of Some N,N‘-Dimethyl- and N-Methyl,N‘-acetyl-Guanidine and Guanidinium Conformers

Alagona, Giuliano, Ghio, Caterina, Nagy, Peter I., Durant, Graham J.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 239 KB

english, 1999

56

4-Diazinyl- and 4-Pyridinylimidazoles: Potent Angiotensin II Antagonists. A Study of Their Activity and Computational Characterization

Nicholas, J. S. Harmat, Giorgi, Raffaello, Bonaccorsi, Fabrizio, Cerbai, Guido, Colombani, Spartaco M., Renzetti, Anna R., Cirillo, Rocco, Subissi, Alessandro, Alagona, Giuliano

Journal:

Journal of Medicinal Chemistry

Year:

1995

Language:

english

File:

PDF, 1.46 MB

english, 1995

57

Erratum to: Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls

Giuliano Alagona, Raffaello Lazzaroni, Caterina Ghio

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 62 KB

english, 2012

58

Theoretical calculations on the 1:1 complexes of N-aromatics with water

Giuliano Alagona, Caterina Ghio, Peter Nagy

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1989

Language:

english

File:

PDF, 798 KB

english, 1989

59

An appraisal of solvation effects on chemical functional groups: The amidic and the esteric linkages

Giuliano Alagona, Caterina Ghio, Juan Igual, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1990

Language:

english

File:

PDF, 1.94 MB

english, 1990

60

Conformational properties of ethanediol in aqueous solution as described by the continuous model of the solvent

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1019 KB

english, 1992

61

The role of electrostatics in solute-solvent interactions with the continuum

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1992

Language:

english

File:

PDF, 1.78 MB

english, 1992

62

Theoretical study in vacuo of the first step of the reversible aldol cleavage catalyzed by aldolase from rabbit muscle

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 590 KB

english, 1993

63

Basis set superposition errors for Slater vs. gaussian basis functions in H-bond interactions

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 566 KB

english, 1995

64

Corrigendum to “Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches” [Coord. Chem. Rev. 254 (2010) 696–706]

Raffaello Lazzaroni, Roberta Settambolo, Giuliano Alagona, Caterina Ghio

Journal:

Coordination Chemistry Reviews

Year:

2011

Language:

english

File:

PDF, 92 KB

english, 2011

65

High linear regioselectivity in the rhodium-catalyzed hydro(deuterio)formylation of 3,4,4-trimethylpent-1-ene: The role of β-hydride elimination

Raffaello Lazzaroni, Roberta Settambolo, Giuliano Alagona, Caterina Ghio

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2012

Language:

english

File:

PDF, 1.39 MB

english, 2012

66

Chemical reaction mechanisms in vacuo, in solution and in enzyme fields: isomerization catalyzed by triose phosphate isomerase (TIM)

Giuliano Alagona, Caterina Ghio, Peter A. Kollman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 891 KB

english, 1996

67

Ab initio explorative survey of the mechanism catalyzed by mandelate racemase

Giuliano Alagona, Caterina Ghio, Peter A. Kollman

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1997

Language:

english

File:

PDF, 616 KB

english, 1997

68

Stability of a constrained peptide-based antagonist of neurokinin A, as described by ab initio, semiempirical and empirical calculations

Giuliano Alagona, Caterina Ghio, Susanna Monti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 781 KB

english, 1998

69

The effect of small substituents on the properties of indole. An ab initio 6-31G* study

Giuliano Alagona, Caterina Ghio, Susanna Monti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1998

Language:

english

File:

PDF, 372 KB

english, 1998

70

The catalytic effect of water on the keto–enol tautomerism. Pyruvate and acetylacetone: a computational challenge

Alagona, Giuliano, Ghio, Caterina, Nagy, Peter I.

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.58 MB

english, 2010

71

Simple model for the effect of Glu165 → Asp165 mutation on the rate of catalysis in triose phosphate isomerase

Giuliano Alagona, Caterina Ghio, Peter A. Kollman

Journal:

Journal of Molecular Biology

Year:

1986

Language:

english

File:

PDF, 551 KB

english, 1986

72

Semiclassical models in theoretical chemistry. Some results and future prospects

Giuliano Alagona, Rosanna Bonaccorsi, Caterina Ghio, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1986

Language:

english

File:

PDF, 2.05 MB

english, 1986

73

Theoretical Studies on the Conformation of Protonated Dopamine in the Gas Phase and in Aqueous Solution

Nagy, Peter I., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 141 KB

english, 1999

74

Conformational Landscape of ( R , R )-Pterocarpans with Biological Activity in Vacuo and in Aqueous Solution (PCM and/or Water Clusters) †

Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 383 KB

english, 2006

75

Cholic Acid Derivatives Containing Both 2-Naphthylcarbamate and 3,5-Dinitrophenylcarbamate Groups: A Combined Circular Dichroism−Molecular Mechanics Approach to the Definition of Their Molecular Conformation

Alagona, Giuliano, Ghio, Caterina, Iuliano, Anna, Monti, Susanna, Pieraccini, Ilaria, Salvadori, Piero

Journal:

Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 365 KB

english, 2003

76

A theoreticalab initiostudy of the reaction of formation of 2-fluoroethanol from oxirane and HF

Giuliano Alagona, Eolo Scrocco, Jacopo Tomasi

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1979

Language:

english

File:

PDF, 1.33 MB

english, 1979

77

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Serotonin

Alagona, Giuliano, Ghio, Caterina, Nagy, Peter I.

Journal:

Journal of Chemical Theory and Computation

Year:

2005

Language:

english

File:

PDF, 407 KB

english, 2005

78

Theoretical studies of the 2- and 4-hydroxybenzoic acid with competing hydrogen bonds in the gas phase and aqueous solution

Nagy, Peter I., Dunn, William J., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Physical Chemistry

Year:

1993

Language:

english

File:

PDF, 2.12 MB

english, 1993

79

Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalyzed Reduction of Acetophenone

Alagona, Giuliano, Ghio, Caterina, Persico, Maurizio, Tomasi, Simone

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 574 KB

english, 2003

80

Continuum solvent effects on various isomers of bilirubin

Alagona, Giuliano, Ghio, Caterina, Monti, Susanna

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 295 KB

english, 2000

81

Ab Initio Investigation of the Methylimidazole−Indole Complexes as Models of the Histidine−Tryptophan Pair

Alagona, Giuliano, Ghio, Caterina, Monti, Susanna

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 183 KB

english, 1998

82

Structure and Dynamics of the Hydrogen-Bond Network around ( R , R )-Pterocarpans with Biological Activity in Aqueous Solution

Alagona, Giuliano, Ghio, Caterina, Monti, Susanna

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 456 KB

english, 2005

83

Theoretical Investigation of Tautomeric Equilibria for Isonicotinic Acid, 4-Pyridone, and Acetylacetone in Vacuo and in Solution

Nagy, Peter I., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 164 KB

english, 2007

84

Ab initio study of the amidic bond cleavage by hydroxide(1-) ion in formamide

Alagona, Giuliano, Scrocco, Eolo, Tomasi, Jacopo

Journal:

Journal of the American Chemical Society

Year:

1975

Language:

english

File:

PDF, 914 KB

english, 1975

85

Theoretical calculations on 1,2-ethanediol. 2. Equilibrium of the gauche conformers with and without an intramolecular hydrogen bond in aqueous solution

Nagy, Peter I., Dunn, William J., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of the American Chemical Society

Year:

1992

Language:

english

File:

PDF, 851 KB

english, 1992

86

Bifurcated vs. linear hydrogen bonds: dimethyl phosphate and formate anion interactions with water

Alagona, Giuliano, Ghio, Caterino, Kollman, Peter

Journal:

Journal of the American Chemical Society

Year:

1983

Language:

english

File:

PDF, 552 KB

english, 1983

87

Monte Carlo simulations of the solvation of the dimethyl phosphate anion

Alagona, Giuliano, Ghio, Caterina, Kollman, Peter

Journal:

Journal of the American Chemical Society

Year:

1985

Language:

english

File:

PDF, 1.28 MB

english, 1985

88

Monte Carlo simulation studies of the solvation of ions. 1. Acetate anion and methylammonium cation

Alagona, Giuliano., Ghio, Caterina., Kollman, Peter.

Journal:

Journal of the American Chemical Society

Year:

1986

Language:

english

File:

PDF, 806 KB

english, 1986

89

Appraisal of solvation effects on chemical functional groups: amides and esters in terms of transferable subgroup contributions

Alagona, Giuliano, Ghio, Caterina, Igual, Juan, Tomasi, Jacopo

Journal:

Journal of the American Chemical Society

Year:

1989

Language:

english

File:

PDF, 515 KB

english, 1989

90

Theoretical Conformational Analysis for Neurotransmitters in the Gas Phase and in Aqueous Solution. Norepinephrine

Nagy, Peter I., Alagona, Giuliano, Ghio, Caterina, Takács-Novák, Krisztina

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 273 KB

english, 2003

91

Basis Set, Level, and Continuum Solvation Effects on the Stability of a Synthetic Dipeptide: PIDOTIMOD

Alagona, Giuliano, Ghio, Caterina, Villani, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 244 KB

english, 1999

92

Olefin Insertion into the Rhodium−Hydrogen Bond as the Step Determining the Regioselectivity of Rhodium-Catalyzed Hydroformylation of Vinyl Substrates: Comparison between Theoretical and Experimental Results

Alagona, Giuliano, Ghio, Caterina, Lazzaroni, Raffaello, Settambolo, Roberta

Journal:

Organometallics

Year:

2001

Language:

english

File:

PDF, 143 KB

english, 2001

93

Ab Initio and Density Functional Evaluations of the Molecular Conformations of β-Caryophyllene and 6-Hydroxycaryophyllene

Clericuzio, Marco, Alagona, Giuliano, Ghio, Caterina, Toma, Lucio

Journal:

Journal of Organic Chemistry

Year:

2000

Language:

english

File:

PDF, 103 KB

english, 2000

94

Do Enzymes Stabilize Transition States by Electrostatic Interactions or pKa Balance: The Case of Triose Phosphate Isomerase (TIM)?

Alagona, Giuliano, Ghio, Caterina, Kollman, Peter A.

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 937 KB

english, 1995

95

Theoretical calculations on 1,2-ethanediol. Gauche-trans equilibrium in gas-phase and aqueous solution

Nagy, Peter I., Dunn, William J., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of the American Chemical Society

Year:

1991

Language:

english

File:

PDF, 1.27 MB

english, 1991

96

Theoretical Studies on the Relative Stability of Neutral and Protonated N,N'-Diarylguanidines in Aqueous Solution Using Continuum Solvent Models

Alagona, Giuliano, Ghio, Caterina, Nagy, Peter I., Durant, Graham J.

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 1.03 MB

english, 1994

97

B3LYP/6-31G* conformational landscape in vacuo of some pterocarpan stereoisomers with biological activity

Alagona, Giuliano, Ghio, Caterina, Monti, Susanna

Journal:

Physical Chemistry Chemical Physics

Year:

2004

Language:

english

File:

PDF, 832 KB

english, 2004

98

Structure of a dilute aqueous solution of argon. A Monte Carlo simulation

Alagona, Giuliano, Tani, Alessandro

Journal:

The Journal of Chemical Physics

Year:

1980

Language:

english

File:

PDF, 900 KB

english, 1980

99

Antioxidant Properties of Pterocarpans through Their Copper(II) Coordination Ability. A DFT Study in Vacuo and in Aqueous Solution †

Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.65 MB

english, 2009

100

Ab initio calculations as a source of intermolecular potential functions. Ethanol–water with a minimal basis set

Alagona, Giuliano

Journal:

The Journal of Chemical Physics

Year:

1981

Language:

english

File:

PDF, 845 KB

english, 1981