Carolina Garau

Universitat de les Illes Balears — Spain

Chemistry · Physical Sciences

28h-index3.3kcitations42works0.02yr avg
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Research Topics

Crystallography and molecular interactions(28), Molecular Sensors and Ion Detection(17), Synthesis and Properties of Aromatic Compounds(9), Molecular spectroscopy and chirality(7), Advanced Chemical Physics Studies(6)

Publications42 total

RI-MP2 and MPWB1K Study of π–Anion−π′ Complexes: MPWB1K Performance and Some Additivity Aspects
Journal of Chemical Theory and Computation·2011· 29 cited
Dual Cation and Anion Acceptor Molecules. The Case of the (η<sup>6</sup>-C<sub>6</sub>H<sub>6</sub>)(η<sup>6</sup>C<sub>6</sub>F<sub>6</sub>)Cr(0) Complex
The Journal of Physical Chemistry A·2007· 31 cited
MP2 study of anion–π complexes of trifluoro-s-triazine with tetrahedral and octahedral anions
Chemical Physics Letters·2007· 30 cited
Interplay Between Cation–π, Anion–π and π–π Interactions
ChemPhysChem·2006· 157 cited
MP2 Study of Cation−(π)<i><sub>n</sub></i>−π Interactions (<i>n</i> = 1−4)
The Journal of Physical Chemistry A·2006· 52 cited
Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations
Chemical Physics Letters·2006· 4 cited
Ab Initio Study of [<i>n</i>.<i>n</i>]Paracyclophane (<i>n</i> = 2, 3) Complexes with Cations:  Unprecedented Through-Space Substituent Effects
The Journal of Physical Chemistry A·2006· 70 cited
A theoretical ab initio study of [n.n]paracyclophane complexes with cations
Chemical Physics Letters·2005· 12 cited
Approximate Additivity of Anion−π Interactions:  An Ab Initio Study on Anion−π, Anion−π<sub>2</sub>and Anion−π<sub>3</sub>Complexes
The Journal of Physical Chemistry A·2005· 105 cited
Anion–π Interactions in Cyanuric Acids: A Combined Crystallographic and Computational Study
Chemistry - A European Journal·2005· 168 cited
Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes
Chemical Physics Letters·2005· 25 cited
Structure and Binding Energy of Anion−π and Cation−π Complexes:  A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods
The Journal of Physical Chemistry A·2005· 192 cited
Counterintuitive affinity of [2.2]paracyclophane to cations
Chemical Physics Letters·2005· 15 cited
Preparation, Solid-State Characterization, and Computational Study of a Crown Ether Attached to a Squaramide
Organic Letters·2005· 43 cited
A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of Anions
European Journal of Organic Chemistry·2004· 79 cited
Applicability of the 1H NMR chemical shifts computed by the ab initio/GIAO-HF methodology to the study of geometrical features of Zn-porphyrin dimers
Tetrahedron Letters·2004· 9 cited
Cation-π vs anion-π interactions: a complete π-orbital analysis
Chemical Physics Letters·2004· 42 cited
Cation−π versus Anion−π Interactions:  Energetic, Charge Transfer, and Aromatic Aspects
The Journal of Physical Chemistry A·2004· 174 cited
Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study
Chemical Physics·2004· 19 cited
Cation-π versus anion-π interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features
Chemical Physics Letters·2004· 77 cited
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Frequent Co-authors

David Quiñonero(42), Antonio Frontera(42), Pere M. Deyà(41), Pablo Ballester(37), Antoni Costa(36), Carmen Rotger(5), Rosa M. Gomila(3), Fabio Pichierri(3), Guillem A. Suñer(2), Franciszek Sączewski(1), М. Gdaniec(1), E. Dziemidowicz-Borys(1), A. Kurland(1), Rafel Prohens(1), Maria Orell(1), Elı́es Molins(1), I. Mata(1), Jeroni Morey(1), Ibón Alkorta(1), José Elguero(1)