Ilmenauer Discovery Tool

1

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

by Peña-Gallego, Angeles
Published in Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods

electronic Article

2

A DFT study of the Boulton-Katritzky rearrangement of (5R)-4-nitrosobenz[c]isoxazole and its anion : pseudopericyclic reactions with aromatic transition states

by Peña-Gallego, Angeles
Published in The Journal of organic chemistry

Article

3

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

by Peña-Gallego, Angeles
Published in Journal of molecular modeling

electronic Article

4

Study of the interaction between aniline and CH 3 | CN, CH 3 | Cl and CH 3 | F

by Cabaleiro-Lago, M.
Published in Theoretical Chemistry Accounts : Theory, Computation, and Modeling

Other Involved Persons: “...Peña-Gallego, Ángeles...”
electronic Article

5

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

by Cabaleiro-Lago, Enrique M
Published in The Journal of chemical physics

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

6

Effect of microhydration on the guanidinium···benzene interaction

by Cabaleiro-Lago, Enrique M
Published in The Journal of chemical physics

Other Involved Persons: “...Peña-Gallego, Ángeles...”
electronic Article

7

Computational study of the interaction of indole-like molecules with water and hydrogen sulfide

by Cabaleiro-Lago, Enrique M
Published in The Journal of chemical physics

Other Involved Persons: “...Peña-Gallego, Ángeles...”
electronic Article

8

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

by Cabaleiro-Lago, Enrique M
Published in The Journal of chemical physics

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

9

Computational study on the characteristics of the interaction in naphthalene...(H2X)n=1,2 (X = O,S) clusters

by Cabaleiro-Lago, Enrique M
Published in The journal of physical chemistry. A

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

10

Comment on "a theoretical investigation of the interactions between water molecules and ionic liquids"

by Rodríguez-Otero, Jesús
Published in The journal of physical chemistry. B

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

11

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

by Josa, Daniela
Published in Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

12

Nonstatistical effects in the unimolecular dissociation of the acetyl radical

Published in The Journal of Chemical Physics : bridges a gap between journals of physics and journals of chemistry

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

13

The role of aromaticity in the planarity of lumiflavin

by Rodríguez-Otero, Jesús
Published in The Journal of organic chemistry

Other Involved Persons: “...Peña-Gallego, Angeles...”
Article

14

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

by Erastova, Valentina
Published in Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods

Other Involved Persons: “...Peña-Gallego, Ángeles...”
electronic Article

15

The unimolecular dissociation of the propionyl radical: A classical dynamics study

Published in The Journal of Chemical Physics : bridges a gap between journals of physics and journals of chemistry

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

16

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

by Josa, Daniela
Published in Journal of Molecular Modeling : Computational Chemistry - Life Science - Advanced Materials - New Methods

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

17

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

by Josa, Daniela
Published in Journal of molecular modeling

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

18

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

by Erastova, Valentina
Published in Journal of molecular modeling

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

19

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

by Josa, Daniela
Published in Journal of molecular modeling

Other Involved Persons: “...Peña-Gallego, Angeles...”
electronic Article

20

Chiroptical Symmetry Analysis : Exciton Chirality-Based Formulae to Understand the Chiroptical Responses of Cn and Dn Symmetric Systems

by Castro-Fernández, Silvia
Published in Molecules (Basel, Switzerland)

Other Involved Persons: “...Peña-Gallego, Ángeles...”
electronic Article

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