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51

Ab Initio and DFT Study of the Reaction Mechanism of Diformylketene with Formamide

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

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 155 KB

english, 2004

52

Theoretical Study of the [2+2+2+1] Cycloaddition Mechanism of Enediynes and Carbon Monoxide Catalyzed by Rhodium

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

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 233 KB

english, 2008

53

Comment on “A Theoretical Investigation of the Interactions between Water Molecules and Ionic Liquids”

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

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 182 KB

english, 2008

54

An ab Initio Study of M + (CH 3 OH) n Clusters (M = K, Rb, Cs). Competition between Interior and Surface Structures

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 111 KB

english, 2002

55

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

56

Substituted Corannulenes and Sumanenes as Fullerene Receptors. A Dispersion-Corrected Density Functional Theory Study

Josa, Daniela, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M., Santos, Lucas A., Ramalho, Teodorico C.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

57

Ring-annelated corannulenes as fullerene receptors. A DFT-D study

Josa, Daniela, Azevedo dos Santos, Lucas, González-Veloso, Iván, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M., de Castro Ramalho, Teodorico

Journal:

Year:

2014

Language:

english

File:

PDF, 542 KB

english, 2014

58

Interaction between the guanidinium cation and aromatic amino acids

Rodríguez-Sanz, Ana A., Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.16 MB

english, 2014

59

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

60

A Potential Function for Describing Intermolecular Interactions in the Hydroxylamine Dimer

Cabaleiro-Lago, Enrique M., Ríos, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

1998

Language:

english

File:

PDF, 83 KB

english, 1998

61

A Density Functional Theory Study of Rhodium-Catalyzed Hetero-[5+2]-cycloaddition of Cyclopropyl Imine Derivatives and Alkynes

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

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 962 KB

english, 2008

62

Computational Study on the Characteristics of the Interaction in Naphthalene···(H 2 X) n =1,2 (X = O, S) Clusters

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

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 931 KB

english, 2008

63

A Theoretical Study of Pericyclic Rearrangements Catalyzed by Lithium

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

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.57 MB

english, 2008

64

Cation⋯π interaction and microhydration effects in complexes formed by pyrrolidinium cation and aromatic species in amino acid side chains

Rodríguez-Sanz, Ana A., Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Organic & Biomolecular Chemistry

Year:

2014

Language:

english

File:

PDF, 2.30 MB

english, 2014

65

DFT Study of the Interaction between Alkaline Cations and Molecular Bowls Derived from Fullerene

Carrazana-García, Jorge A., Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

66

Computational Study of the Interaction in X - (CH 3 NH 2 ) n Clusters (X = F, Cl; n = 1−4). The Balance between Ion−Molecule and Molecule−Molecule Interactions

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

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 104 KB

english, 2003

67

A theoretical study of ternary indole–cation–anion complexes

Carrazana-García, Jorge A., Cabaleiro-Lago, Enrique M., Campo-Cacharrón, Alba, Rodríguez-Otero, Jesús

Journal:

Organic & Biomolecular Chemistry

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

68

Intermolecular potential for acetonitrile based on ab initio calculations

CABALEIRO-LAGO, ENRIQUE M., RÍOS, MIGUEL A.

Journal:

Molecular Physics

Year:

1999

Language:

english

File:

PDF, 1.06 MB

english, 1999

69

Ab Initio and density functional theory study of the interaction in formamide and thioformamide dimers and trimers

Cabaleiro-Lago, Enrique M., Otero, Jesús Rodrı́guez

Journal:

The Journal of Chemical Physics

Year:

2002

Language:

english

File:

PDF, 509 KB

english, 2002

70

Theoretical characterization of structures and energies of benzene–(H[sub 2]S)[sub n] and (H[sub 2]S)[sub n] (n=1–4) clusters

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

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 333 KB

english, 2005

71

NCI analysis of the interaction cation⋯π in complexes with molecular bowls derived from fullerene

González-Veloso, Iván, Carrazana-García, Jorge A., Josa, Daniela, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Computational and Theoretical Chemistry

Year:

2015

Language:

english

File:

PDF, 2.61 MB

english, 2015

72

Potential functions for describing intermolecular interactions in cyanoacetylene clusters

Cabaleiro-Lago, Enrique M., Rı́os, Miguel A.

Journal:

The Journal of Chemical Physics

Year:

1998

Language:

english

File:

PDF, 380 KB

english, 1998

73

Development of an intermolecular potential function for interactions in formamide clusters based on ab initio calculations

Cabaleiro-Lago, Enrique M., Rı́os, Miguel A.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 386 KB

english, 1999

74

Ab initio study of interactions in methylamine clusters. The significance of cooperative effects

Cabaleiro-Lago, Enrique M., Rı́os, Miguel A.

Journal:

The Journal of Chemical Physics

Year:

2000

Language:

english

File:

PDF, 323 KB

english, 2000

75

Tailoring buckybowls for fullerene recognition. A dispersion-corrected DFT study

Josa, Daniela, González-Veloso, Iván, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.34 MB

english, 2015

76

Study of the interaction between water and hydrogen sulfide with polycyclic aromatic hydrocarbons

Cabaleiro-Lago, Enrique M., Carrazana-García, Jorge A., Rodríguez-Otero, Jesús

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.27 MB

english, 2009

77

Fullerene recognition with molecular tweezers made up of efficient buckybowls: a dispersion-corrected DFT study

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

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.59 MB

english, 2015

78

On the interaction between the imidazolium cation and aromatic amino acids. A computational study

Rodríguez-Sanz, Ana A., Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Organic & Biomolecular Chemistry

Year:

2015

Language:

english

File:

PDF, 1.53 MB

english, 2015

79

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

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

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

80

Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6 , 2746

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, Gil, Adrià

Journal:

Chemical Science

Year:

2016

Language:

english

File:

PDF, 322 KB

english, 2016

81

The Through-Space Description of Substituent Effects Leads to Unsuitable Molecular Electrostatic Potentials and Cation···π Interactions in Extended Aromatic Systems

Cabaleiro-Lago, Enrique M., Rodriguez-Otero, Jesus

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 998 KB

english, 2016

82

Synthesis and reactivity of thiosemicarbazone palladacycles. Crystal structure analysis and theoretical calculations

Martínez, Javier, Cabaleiro-Lago, Enrique M., Ortigueira, Juan M., Pereira, M. Teresa, Frieiro, Pablo, Lucio, Fátima, Vila, José M.

Journal:

Inorganica Chimica Acta

Year:

2016

Language:

english

File:

PDF, 1.55 MB

english, 2016

83

Carbon-nanorings ([10]CPP and [6]CPPA) as Fullerene (C 60 and C 70 ) Receptors. A comprehensive dispersion-corrected DFT study

Gonzalez-Veloso, Ivan, Rodriguez-Otero, Jesus, Cabaleiro-Lago, Enrique M.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.09 MB

english, 2016

84

A theoretical study of complexes formed between cations and curved aromatic systems: electrostatics does not always control cation–π interaction

Carrazana-García, Jorge A., Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.36 MB

english, 2017

85

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

86

σ-σ, σ-π, and π-π Stacking Interactions between Six-Membered Cyclic Systems. Dispersion Dominates and Electrostatics Commands

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

ChemistrySelect

Year:

2017

Language:

english

File:

PDF, 7.66 MB

english, 2017

87

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

88

Theoretical study of complexes between fullerenes and concave receptors with interest in photovoltaics

Cabaleiro-Lago, Enrique M., Rodriguez-Otero, Jesus, Carrazana-García, Jorge A.

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 2.82 MB

english, 2017

89

Dissecting the concave-convex π-π interaction in corannulene and sumanene dimers: SAPT(DFT) analysis and performance of DFT dispersion-corrected methods

Cabaleiro-Lago, Enrique M., Fernández, Berta, Rodríguez-Otero, Jesús

Journal:

Journal of Computational Chemistry

Year:

2017

Language:

english

File:

PDF, 1.19 MB

english, 2017

90

Fullerene Size Controls the Selective Complexation of [11]CPP with Pristine and Endohedral Fullerenes

Gonzalez-veloso, Ivan, Cabaleiro-Lago, Enrique M., Rodriguez-Otero, Jesus

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.42 MB

english, 2018

91

Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

Ferro-Costas, David, Martínez-Núñez, Emilio, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique, Estévez, Carlos M., Fernández, Berta, Fernández-Ramos, Antonio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 928 KB

english, 2018

92

On the Nature of σ–σ, σ–π, and π–π Stacking in Extended Systems

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Year:

2018

Language:

english

File:

PDF, 2.11 MB

english, 2018

93

Rational Design of Efficient Environmental Sensors: Ring-Shaped Nanostructures Can Capture Quat Herbicides

Vidal-Vidal, Ángel, Cabaleiro-Lago, Enrique M., Silva López, Carlos, Faza, Olalla Nieto

Journal:

Year:

2018

Language:

english

File:

PDF, 4.59 MB

english, 2018

94

Assessment of electronic transitions involving intermolecular charge transfer in complexes formed by fullerenes and donor–acceptor nanohoops

González-Veloso, Iván, Rodríguez-Otero, Jesús, Cabaleiro-Lago, Enrique M.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 4.58 MB

english, 2018

95

Endohedral alkali cations promote charge transfer transitions in complexes of C60 with [10]cycloparaphenylenes

Gonzalez-veloso, Ivan, Rodriguez-Otero, Jesus, Cabaleiro-Lago, Enrique M.

Journal:

Physical Chemistry Chemical Physics

Year:

2019

Language:

english

File:

PDF, 2.56 MB

english, 2019

96

The relative position of Ï-Ï interacting rings notably changes the nature of the substituent effect

Cabaleiro-Lago, Enrique M., Rodriguez-Otero, Jesus, Vazquez, Saulo

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 3.24 MB

2020

97

Curvature and Size Effects Hinder Halogen Bonds with Extended Ï Systems

Cabaleiro-Lago, Enrique M., Rodriguez-Otero, Jesus

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 2.30 MB

2020