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1

A DFT Study of the Boulton−Katritzky Rearrangement of (5 R )-4-Nitrosobenz[ c ]isoxazole and Its Anion: Pseudopericyclic Reactions with Aromatic Transition States

Peña-Gallego, Angeles, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Journal of Organic Chemistry

Year:

2004

Language:

english

File:

PDF, 354 KB

english, 2004

2

A Density Functional Theory Study on the Electrocyclization of 1,2,4,6-Heptatetraene Analogues: Converting a Pericyclic to a Pseudopericyclic Reaction

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Rosa M. García-López, Angeles Peña-Gallego, Jose M. Hermida-Ramón

Journal:

Chemistry - A European Journal

Year:

2005

Language:

english

File:

PDF, 340 KB

english, 2005

3

A DFT study of the [4+2] cycloadditions of conjugated ketenes (vinylketene, imidoylketene and formylketene) with formaldimine. The pericyclic or pseudopericyclic character from magnetic properties

Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

Year:

2007

Language:

english

File:

PDF, 766 KB

english, 2007

4

S-Cysteinylated and S-glutathionylated thiol precursors in grapes. A review

Almudena Peña-Gallego, Purificación Hernández-Orte, Juan Cacho, Vicente Ferreira

Journal:

Year:

2012

Language:

english

File:

PDF, 560 KB

english, 2012

5

DFT conformational study of cysteine in gas phase and aqueous solution

A. Fernández-Ramos, E. Cabaleiro-Lago, J.M. Hermida-Ramón, E. Martı́nez-Núñez, A. Peña-Gallego

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 419 KB

english, 2000

6

Biogenic amine determination in wine fermented in oak barrels: Factors affecting formation

P. Hernández-Orte, A.C. Lapeña, A. Peña-Gallego, J. Astrain, C. Baron, I. Pardo, L. Polo, S. Ferrer, J. Cacho, V. Ferreira

Journal:

Food Research International

Year:

2008

Language:

english

File:

PDF, 275 KB

english, 2008

7

A Comparative Theoretical Study of the Pericyclic-pseudopericyclic Character in a Group of Cyclizations of Dienylketenes to Cyclohexadienones

Peña-Gallego, A., Rodríguez-Otero, J., Cabaleiro-Lago, E. M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 457 KB

english, 2007

8

A DFT Study of the Concerted Cyclisation of 3-Azidopropenal to Isoxazole:Is it a Pseudopericyclic Reaction According to Its Magnetic Properties?

Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

European Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 109 KB

english, 2005

9

Determination of the biogenic amines in musts and wines before and after malolactic fermentation using 6-aminoquinolyl-N-hydroxysuccinimidyl carbamate as the derivatizing agent

Purificación Hernández-Orte, Almudena Peña-Gallego, Maria Jesus Ibarz, Juan Cacho, Vicente Ferreira

Journal:

Journal of Chromatography A

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

10

Biogenic amine determination in wines using solid-phase extraction: A comparative study

A. Peña-Gallego, P. Hernández-Orte, J. Cacho, V. Ferreira

Journal:

Journal of Chromatography A

Year:

2009

Language:

english

File:

PDF, 234 KB

english, 2009

11

Cation-π and anion-π interactions: Changes in aromaticity upon complexation

Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Angeles Peña-Gallego

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 144 KB

english, 2008

12

Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide

Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Ángeles Peña-Gallego

Journal:

Year:

2007

Language:

english

File:

PDF, 1.32 MB

english, 2007

13

A theoretical study of the influence of BF3 on the reaction path of the [4+2] cycloaddition of vinylketene with formaldimine

Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

Year:

2007

Language:

english

File:

PDF, 467 KB

english, 2007

14

Study of the ferrocene–lithium cation interaction by DFT calculations: an in-depth analysis of the existence of a planetary system

Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Ángeles Peña-Gallego, M. Merced Montero-Campillo

Journal:

Year:

2009

Language:

english

File:

PDF, 331 KB

english, 2009

15

A computational study of the electrocyclization of o-divinylbenzene and derivatives

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Angeles Peña-Gallego

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 1.58 MB

english, 2007

16

Direct dynamics simulation of the methanethiol cation decomposition

E. Martínez-Núñez, A. Peña-Gallego, R. Rodríguez-Fernández, S.A. Vázquez

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 142 KB

english, 2000

17

Dissociation of ethylene and several deuterated derivatives at 193 and 157 nm by direct classical trajectories

Angeles Peña-Gallego, Emilio Martı́nez-Núñez, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 241 KB

english, 2002

18

Product energy distributions from ethylene photodissociation at 193 nm: a DFT direct classical trajectory study

Emilio Martı́nez-Núñez, Antonio Fernández-Ramos, Angeles Peña-Gallego, Saulo A. Vázquez

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 144 KB

english, 2003

19

Study of the interaction between aniline and CH3CN, CH3Cl and CH3F

Enrique M. Cabaleiro-Lago, Jesús Rodríguez-Otero, Ángeles Peña-Gallego

Journal:

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

Year:

2011

Language:

english

File:

PDF, 566 KB

english, 2011

20

A computational study of the mechanism of the unimolecular elimination ofα,β-unsaturated aldehydes in the gas phase

Valentina Erastova, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Ángeles Peña-Gallego

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 209 KB

english, 2011

21

A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration?

Daniela Josa, Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 267 KB

english, 2011

22

Biogenic amine synthesis in high quality Tempranillo wines. Relationship with lactic acid bacteria and vinification conditions

Lucía Polo, Sergi Ferrer, Almudena Peña-Gallego, Purificación Hernández-Orte, Isabel Pardo

Journal:

Annals of Microbiology

Year:

2011

Language:

english

File:

PDF, 420 KB

english, 2011

23

High-Performance Liquid Chromatography Analysis of Amines in Must and Wine: A Review

Peña-Gallego, Almudena, Hernández-Orte, Purificación, Cacho, Juan, Ferreira, Vicente

Journal:

Food Reviews International

Year:

2012

Language:

english

File:

PDF, 398 KB

english, 2012

24

A DFT study of a model compound of vitamin D

E Martı́nez-Núñez, E.M Cabaleiro-Lago, A Fernández-Ramos, J.M Hermida-Ramón, A Peña-Gallego

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 229 KB

english, 1999

25

An ab initio study of a model compound of penicillins

A. Peña-Gallego, E.M. Cabaleiro-Lago, A. Fernández-Ramos, J.M. Hermida-Ramón, E. Martı́nez-Núñez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1999

Language:

english

File:

PDF, 121 KB

english, 1999

26

A quantum chemical study of aniline/ammonia clusters. Thermodynamic properties and frequency analysis

J.M Hermida-Ramón, A Peña-Gallego, E Martı́nez-Núñez, A Fernández-Ramos, E.M Cabaleiro-Lago

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 172 KB

english, 2000

27

Intermolecular interactions and cooperative effects in acetonitrile clusters. An ab initio molecular orbital study

E.M Cabaleiro-Lago, J.M Hermida-Ramón, A Peña-Gallego, E Martı́nez-Núñez, A Fernández-Ramos

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2000

Language:

english

File:

PDF, 121 KB

english, 2000

28

A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole

Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

Journal of Molecular Modeling

Year:

2012

Language:

english

File:

PDF, 332 KB

english, 2012

29

Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate

Daniela Josa, Angeles Peña-Gallego, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago

Journal:

Journal of Molecular Modeling

Year:

2013

Language:

english

File:

PDF, 192 KB

english, 2013

30

DFT Study of Pericyclic and Pseudopericyclic Thermal Cheletropic Decarbonylations. Evaluation of Magnetic Properties

Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M., Hermida-Ramón, Jose M., Peña-Gallego, Angeles

Journal:

Journal of Organic Chemistry

Year:

2003

Language:

english

File:

PDF, 396 KB

english, 2003

31

MRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OCl

Peña-Gallego, A., Abreu, P. E., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 69 KB

english, 2000

32

Classical Trajectory Study of the Cis−Trans Isomerization and F−O Dissociation of FONO

Peña-Gallego, Angeles, Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 111 KB

english, 1998

33

Direct accurate analysis of cysteinylated and glutathionylated precursors of 4-mercapto-4-methyl-2-pentanone and 3-mercaptohexan-1-ol in must by ultrahigh performance liquid chromatography coupled to mass spectrometry

Concejero, B., Peña-Gallego, A., Fernandez-Zurbano, P., Hernández–Orte, P., Ferreira, V.

Journal:

Analytica Chimica Acta

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

34

The Role of Aromaticity in the Planarity of Lumiflavin

Rodríguez-Otero, Jesús, Martínez-Núñez, Emilio, Peña-Gallego, Angeles, Vázquez, Saulo A.

Journal:

Journal of Organic Chemistry

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

35

A DFT Study of the Pericyclic/Pseudopericyclic Character of Cycloaddition Reactions of Ethylene and Formaldehyde to Buta-1,3-dien-1-one and Derivatives

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, González-López, Iván, Peña-Gallego, Angeles, Hermida-Ramón, Jose M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 571 KB

english, 2005

36

Are Electrocyclization Reactions of (3 Z )-1,3,5-Hexatrienone and Nitrogen Derivatives Pseudopericyclic? A DFT Study

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, Varela-Varela, Santiago M., Peña-Gallego, Angeles, Hermida-Ramón, Jose M.

Journal:

Journal of Organic Chemistry

Year:

2005

Language:

english

File:

PDF, 444 KB

english, 2005

37

Dynamics of the cis–trans isomerization and Cl–O dissociation of chlorine nitrite. Classical trajectory and statistical calculations

Peña-Gallego, Angeles, Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 131 KB

english, 2000

38

Molecular recognition-based catalysis in nucleophilic aromatic substitution: a mechanistic study

Basilio, Nuno, García-Río, Luis, Peña-Gallego, Ángeles, Pérez-Lorenzo, Moisés

Journal:

New Journal of Chemistry

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

39

Kinetic study of the formation of N -chloro compounds using N -chlorosuccinimide

Pastoriza, Cristina, Antelo, Juan Manuel, Crugeiras, Juan, Peña-Gallego, Angeles

Journal:

Journal of Physical Organic Chemistry

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

40

Study of the interaction in clusters formed by phenol and CH3X (X=CN,F,Cl) molecules

Cabaleiro-Lago, Enrique M., Peña-Gallego, Ángeles, Rodríguez-Otero, Jesús

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 634 KB

english, 2008

41

Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, Peña-Gallego, Ángeles

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 579 KB

english, 2008

42

Metallaaromatic Biaryl Atropisomers

Talavera, María, Alonso-Gómez, José Lorenzo, Peña-Gallego, Ángeles, Bolaño, Sandra

Journal:

Chemical Communications

Year:

2018

Language:

english

File:

PDF, 941 KB

english, 2018

43

NMR spectroscopy for assessing cocaine-functional monomer interactions when preparing molecularly imprinted polymers

Sánchez-González, Juan, Peña-Gallego, Ángeles, Sanmartín, Jesús, Bermejo, Ana María, Bermejo-Barrera, Pilar, Moreda-Piñeiro, Antonio

Journal:

Microchemical Journal

Year:

2019

File:

PDF, 748 KB

2019

44

NMR spectroscopy for assessing cocaine-functional monomer interactions when preparing molecularly imprinted polymers

Sánchez-González, Juan, Peña-Gallego, Ángeles, Sanmartín, Jesús, Bermejo, Ana María, Bermejo-Barrera, Pilar, Moreda-Piñeiro, Antonio

Journal:

Microchemical Journal

Year:

2019

Language:

english

File:

PDF, 748 KB

english, 2019

45

Spirobifluorene Metallaaromatics

Arias-Coronado, Vanessa C., Pereira-Cameselle, Raquel, Ozcelik, Ani, Talavera, Maria, Peña-Gallego, Ángeles, Alonso-Gómez, J. Lorenzo, Bolaño, Sandra

Journal:

Chemistry - A European Journal

Year:

2019

Language:

english

File:

PDF, 1.59 MB

english, 2019

46

Assessing the Reversed Exponential Decay of the Electrical Conductance in Molecular Wires: The Undeniable Effect of Static Electron Correlation

Gil-Guerrero, Sara, Peña-Gallego, Ángeles, Ramos-Berdullas, Nicolás, Martín Pendás, Ángel, Mandado, Marcos

Journal:

Year:

2019

Language:

english

File:

PDF, 1.31 MB

english, 2019

47

Chiroptical Symmetry Analysis of Trianglimines: A Case Study

Ozcelik,, Pereira-Cameselle,, Mosquera,, Peña-Gallego,, Alonso-Gómez,

Journal:

Year:

2019

Language:

english

File:

PDF, 1.86 MB

english, 2019

48

Detecting Molecular Plasmons by Means of Electron Density Descriptors

Gil-Guerrero, Sara, Peña-Gallego, Ángeles, Mandado, Marcos

Journal:

The Journal of Physical Chemistry C

Year:

2020

Language:

english

File:

PDF, 2.55 MB

english, 2020

49

Detecting Molecular Plasmons by Means of Electron Density Descriptors

Gil-Guerrero, Sara, Peña-Gallego, Ángeles, Mandado, Marcos

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 2.55 MB

2020

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