List of works - Carolina Garau

A Topological Analysis of the Electron Density in Anion-π Interactions

scientific article published on 01 December 2003

A theoretical ab initio study of [n.n]paracyclophane complexes with cations

A theoretical study of aromaticity in squaramide complexes with anions

A topological analysis of charge density in complexes between derivatives of squaric acid and ammonium cation

Ab Initio Study of [n.n]Paracyclophane (n= 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects

scientific article published on 01 April 2006

Ab initio investigations of lithium diffusion in single-walled carbon nanotubes

Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes

Affinity of ferrocene and (1,1′)(3,3′)[3,3]ferrocenophane to cations

Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study

scientific article published in November 2005

Anion-π interactions in five-membered rings: a combined crystallographic and ab initio study

Anion–π Interactions: Do They Exist?

scientific article published on 01 September 2002

Anion–π interactions: must the aromatic ring be electron deficient?

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

Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2and Anion−π3Complexes

scientific article published on 01 October 2005

Cation-π versus anion-π interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features

Cation-π vs anion-π interactions: a complete π-orbital analysis

article by Carolina Garau et al published November 2004 in Chemical Physics Letters

Cation−π versus Anion−π Interactions: Energetic, Charge Transfer, and Aromatic Aspects

Counterintuitive affinity of [2.2]paracyclophane to cations

Counterintuitive interaction of anions with benzene derivatives

Dual Binding Mode ofs-Triazine to Anions and Cations

scientific article published on 01 June 2003

Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex

scientific article published on 31 March 2007

Interplay Between Cation-π, Anion-π and π-π Interactions

scientific article published on 01 December 2006

Lithium diffusion in single-walled carbon nanotubes: a theoretical study

MP2 study of anion–π complexes of trifluoro-s-triazine with tetrahedral and octahedral anions

MP2 study of cation-(pi)n-pi interactions (n = 1-4).

scientific article published on August 2006

OPLS all-atom force field for squaramides and squaric acid

Predicting Experimental Complexation-Induced Changes in1H NMR Chemical Shift for Complexes between Zinc-Porphyrins and Amines Using the ab Initio/GIAO-HF Methodology

scientific article published on 01 February 2002

Predicting experimental complexation-induced changes in NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology

Preparation, Solid-State Characterization, and Computational Study of a Crown Ether Attached to a Squaramide

scientific article published on 01 April 2005

Quantification of Aromaticity in Oxocarbons: The Problem of the Fictitious “Nonaromatic” Reference System

RI-MP2 and MPWB1K Study of π–Anion−π′ Complexes: MPWB1K Performance and Some Additivity Aspects

scientific article published on 16 August 2011

Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods

scientific article published on 01 May 2005

The resonance model in amides: a combined crystallographic and ab initio investigation

Weak C−H/π Interaction Participates in the Diastereoselectivity of a Host−Guest Complex in the Presence of Six Strong Hydrogen Bonds

scientific article published on 01 April 2003

List of works by Carolina Garau