Giuliano Alagona: search on Z-Library

The world's largest scientific articles store. 70,000,000+ articles for free.

1

Keto-enol tautomerism in linear and cyclic β-diketones: A DFT study in vacuo and in solution

Giuliano Alagona, Caterina Ghio

Journal:

International Journal of Quantum Chemistry

Year:

2008

Language:

english

File:

PDF, 1.60 MB

english, 2008

2

Rhodium-Catalyzed Hydroformylation of Ketal-Masked β-Isophorone: Computational Explanation for the Unexpected Reaction Evolution of the Tertiary Rh-Alkyl via an Exocyclic β-Elimination Derivative

Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 6.66 MB

english, 2015

3

Graphical description on the solute surface of the solvation energy and solvent transfer energy

Giuliano Alagona, Rosanna Bonaccorsi, Caterina Ghio, Jacopo Tomasi

Journal:

Journal of Molecular Graphics

Year:

1989

Language:

english

File:

PDF, 206 KB

english, 1989

4

The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the stephen, gatterman and Houben—Hoesch reactions

Giuliano Alagona, Jacopo Tomasi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1983

Language:

english

File:

PDF, 1.20 MB

english, 1983

5

Reaction mechanisms between methylamine and a few Schiff bases: Ab initio potential energy surfaces of a catalytic step in semicarbazide sensitive amino oxidases (SSAO)

Giuliano Alagona, Caterina Ghio

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 645 KB

english, 2001

6

The mechanism of addition to a CN triple bond. An ab initio study of the first stages of the Stephen, Gatterman and Houben-Hoesch reactions

Giuliano Alagona, Jacopo Tomasi

Journal:

Journal of Molecular Structure

Year:

1982

Language:

english

File:

PDF, 1.26 MB

english, 1982

7

The fate of branched and linear isomers in the rhodium-catalyzed hydroformylation of 3,4,4-trimethylpent-1-ene

Giuliano Alagona, Caterina Ghio

Journal:

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

Year:

2012

Language:

english

File:

PDF, 1.35 MB

english, 2012

8

Contracted and uncontracted oscillator orbitals in CI calculations on two electron systems

Giuliano Alagona, Jacopo Tomasi

Journal:

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

Year:

1972

Language:

english

File:

PDF, 436 KB

english, 1972

9

The catalytic effect of BF3on the electrophilic hydrogen exchange reaction in benzene

Giuliano Alagona, Eolo Scrocco, Estanislao Silla, Jacopo Tomasi

Journal:

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

Year:

1977

Language:

english

File:

PDF, 472 KB

english, 1977

10

The effect of “full” and “limited” counterpoise corrections with different basis sets on the energy and the equilibrium distance of hydrogen bonded dimers

Giuliano Alagona, Caterina Ghio, Roberto Cammi, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 1004 KB

english, 1987

11

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

12

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

13

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

14

Force field parameters for molecular mechanical simulation of dehydroamino acid residues

Giuliano Alagona, Caterina Ghio, Claudio Pratesi

Journal:

Journal of Computational Chemistry

Year:

1991

Language:

english

File:

PDF, 876 KB

english, 1991

15

Force field parameters for dehydroamino acids: application to Ac-Δphe-NHCH3 and Ac-ΔPhe-Ala-ΔPhe- NHCH3

Giuliano Alagona, Caterina Ghio, Claudio Pratesi

Journal:

Journal of Molecular Graphics

Year:

1991

Language:

english

File:

PDF, 131 KB

english, 1991

16

The decomposition of the SCF interaction energy in hydrogen bonded dimers corrected for basis set superposition errors: An examination of the basis set dependence

Giuliano Alagona, Caterina Ghio, Roberto Cammi, Jacopo Tomasi

Journal:

International Journal of Quantum Chemistry

Year:

1987

Language:

english

File:

PDF, 999 KB

english, 1987

17

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

18

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

19

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

20

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

21

Effect of counterpoise corrections on the components of the interaction energy in the formate-, acetate-, and phosphate-water dimers: a study of basis set effects

Alagona, Giuliano, Ghio, Caterina, Tomasi, Jacopo

Journal:

Journal of Physical Chemistry

Year:

1989

Language:

english

File:

PDF, 1.30 MB

english, 1989

22

The effect of diffuse functions on minimal basis set superposition errors for H-bonded dimers

Giuliano Alagona, Caterina Ghio

Journal:

Journal of Computational Chemistry

Year:

1990

Language:

english

File:

PDF, 1003 KB

english, 1990

23

Ab initio modeling of competitive drug–drug interactions: 5-fluorouracil dimers in the gas phase and in solution

Giuliano Alagona, Caterina Ghio, Susanna Monti

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 474 KB

english, 2001

24

Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process

Giuliano Alagona, Caterina Ghio, Silvia Rocchiccioli

Journal:

Journal of Molecular Modeling

Year:

2007

Language:

english

File:

PDF, 987 KB

english, 2007

25

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

26

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

27

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

28

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.

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

Journal:

Year:

2003

File:

PDF, 52 KB

2003

29

A theoretical study on reaction pathways to carbanions

Giuliano Alagona, Caterina Ghio, Alessandro Agresti

Journal:

Computers & Chemistry

Year:

2000

Language:

english

File:

PDF, 747 KB

english, 2000

30

Dependence of the wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide

Giuliano Alagona, Caterina Ghio

Journal:

International Journal of Quantum Chemistry

Year:

2010

Language:

english

File:

PDF, 455 KB

english, 2010

31

On a possible catalytic effect of water on some nucleophilic substitution reactions in “Inert” solvents

Giuliano Alagona, Eolo Scrocco, Jacopo Tomasi

Journal:

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

Year:

1978

Language:

english

File:

PDF, 662 KB

english, 1978

32

Theoretical investigation on the oxazaborolidine-ketone interaction in small model systems

Giuliano Alagona, Caterina Ghio, Simone Tomasi

Journal:

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

Year:

2004

Language:

english

File:

PDF, 1.03 MB

english, 2004

33

Ab initio studies of free and monohydrated carboxylic acids in the gas phase

Nagy, Peter I., Smith, Douglas A., Alagona, Giuliano, Ghio, Caterina

Journal:

Journal of Physical Chemistry

Year:

1994

Language:

english

File:

PDF, 1024 KB

english, 1994

34

Basis set validation for polyatomic cation-water interactions

Giuliano Alagona, Andrea Biagi, Caterina Ghio

Journal:

Molecular Engineering

Year:

1992

Language:

english

File:

PDF, 1.04 MB

english, 1992

35

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

36

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

37

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

38

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

39

Investigation of alkyl metal intermediate formation in the rhodium-catalyzed hydroformylation: Experimental and theoretical approaches

Raffaello Lazzaroni, Roberta Settambolo, Giuliano Alagona, Caterina Ghio

Journal:

Coordination Chemistry Reviews

Year:

2010

Language:

english

File:

PDF, 1.38 MB

english, 2010

40

An analysis of the interaction energy in some SN2 reactions

Giuliano Alagona, Caterina Ghio, Jacopo Tomasi

Journal:

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

Year:

1981

Language:

english

File:

PDF, 454 KB

english, 1981

41

A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

Giuliano Alagona, Caterina Ghio, Susanna Monti

Journal:

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

Year:

2007

Language:

english

File:

PDF, 710 KB

english, 2007

42

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

43

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

44

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

45

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

46

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

47

Markedly different selectivity in the rhodium catalyzed hydroformylation of vinyl olefins containing a chiral alkoxy or alkyl group: good agreement between theory and experiment

Giuliano Alagona, Caterina Ghio, Raffaello Lazzaroni, Roberta Settambolo

Journal:

Inorganica Chimica Acta

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

48

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

49

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

50

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

To build up a library is to create a life. It’s never just a random collection of books.

— Carlos María Domínguez

Official channel

Z-Library Desktop Launcher

Z-Library Since 2009 support@1delivery.pm

EnglishРусскийEspañolItalianoελληνικάاللغة العربيةBahasa IndonesiaBahasa Malaysiaहिन्दीDeutschFrançaisPortuguêsУкраїнськаPolski中文繁體中文日本語Tiếng ViệtAzərbaycan DiliՀայոց լեզուภาษาไทยTürk Diliქართველიবাংলাپښتوతెలుగుاردو한국어SrpskiБългарски