List of works - Pere M Deyà

A Combined Experimental and Theoretical Study of Anion-π Interactions in N6- and N9-Decyladenine Salts

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts

A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

scientific article published on 01 June 2007

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

scientific article published on 01 December 2003

A methodological analysis for the assessment of non-covalent π interactions

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

A theoretical study of aromaticity in squaramide and oxocarbons

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 bisadenine derivatives: a combined crystallographic and theoretical study

scientific article published on 14 November 2007

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 involving [MX(n)](m-) anions: a comprehensive theoretical study

scientific article published on 10 October 2012

Anion–π Interactions: Do They Exist?

scientific article published on 01 September 2002

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

Anion−π Interactions in Four-Membered Rings

scientific article published on 01 May 2009

Anionπ Interactions in Flavoproteins

article

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

Can lone pair-π and cation-π interactions coexist? A theoretical study

Cation-π and anion-π interactions

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

Conformational preferences and self-template macrocyclization of squaramide-based foldable modules.

scientific article published in April 2004

Cooperativity in multiple unusual weak bonds

Coordination complexes exhibiting anion...pi interactions: synthesis, structure, and theoretical studies

scientific article published on 28 May 2008

Counterintuitive affinity of [2.2]paracyclophane to cations

Counterintuitive interaction of anions with benzene derivatives

Counterintuitive substituent effect of the ethynyl group in ion-pi interactions

scientific article published in September 2009

Crystallographic and Theoretical Evidence of Anion–π and Hydrogen-Bonding Interactions in a Squaramide–Nitrate Salt

DABCO-Induced Self-Assembly of a Trisporphyrin Double-Decker Cage: Thermodynamic Characterization and Guest Recognition

scientific article published on 01 April 2006

DABCO-directed self-assembly of bisporphyrins (DABCO=1,4-diazabicyclo[2.2.2]octane).

scientific article published in March 2005

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

Energetic vs Synergetic Stability: A Theoretical Study

scientific article published on 01 April 2009

Estimating ring strain energies in small carbocycles by means of the Bader’s theory of ‘atoms-in-molecules’

article

Evidence of anion-induced dimerization of a squaramide-based host in protic solvents.

scientific article

Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.

scientific article published on 18 November 2009

Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

High-level Ab initio study of anion-pi interactions in pyridine and pyrazine rings coordinated to Ag(I).

scientific article published in February 2008

Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π Complexes

scientific article published on 01 November 2007

Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

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

scientific article published on 01 December 2006

Interplay between Edge-to-Face Aromatic and Hydrogen-Bonding Interactions

scientific article published on 11 June 2008

Interplay between anion-π and hydrogen bonding interactions

scientific article published on 01 January 2009

Interplay between cation-π and hydrogen bonding interactions

Interplay between cation–π and hydrogen bonding interactions: Are non-additivity effects additive?

Interplay between ion–π and Ar/π Van der Waals interactions

Is the Use of Diffuse Functions Essential for the Properly Description of Noncovalent Interactions Involving Anions? ⬇️

scientific article published on March 19, 2013

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

Long-Range Effects in Anion-π Interactions: Their Crucial Role in the Inhibition Mechanism ofMycobacterium TuberculosisMalate Synthase

scientific article published on 16 April 2014

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

MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.

scientific article

New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6-Substituted Adenines - Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers

scholarly article by Angel García-Raso et al published 12 November 2010 in European Journal of Inorganic Chemistry

New [2 × 2] copper(i) grids as anion receptors. Effect of ligand functionalization on the ability to host counteranions by hydrogen bonds.

scientific article published on October 2010

OPLS all-atom force field for squaramides and squaric acid

On the directionality of anion-π interactions.

scientific article

On the importance of anion-π interactions in the mechanism of sulfide:quinone oxidoreductase

scientific article published on 31 July 2013

On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes

Pnicogen–π complexes: theoretical study and biological implications

scientific article published on 19 September 2012

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

Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes

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

Radical cation (C˙+–π) and radical anion (A˙−–π) interactions with aromatic rings: energetic, orbitalic and spin density considerations

scientific article published on 19 August 2011

Rational Design, Synthesis, and Application of a New Receptor for the Molecular Recognition of Tricarboxylate Salts in Aqueous Media

scientific article published on 01 September 2006

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

scientific article published on 01 January 2011

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

Self-assembly of [2]rotaxane exploiting reversible Pt(II)- pyridine coordinate bonds.

scientific article published on 30 April 2004

Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles.

scientific article published in August 2005

Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study

scientific article published on 01 April 2009

Squaramide as a binding unit in molecular recognition

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

Substituent effects in cation–π interactions revisited: a general approach based on intrinsic properties of the arenes

scientific article published on 01 January 2014

Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study ⬇️

scientific article published on October 13, 2011

Substituent effects in ion-pi interactions: fine-tuning via the ethynyl group

scientific article published on 01 February 2010

Synthesis, X-ray characterization and computational studies of Cu(ii) complexes of N-pyrazolyl pyrimidine

scientific article published on 01 August 2012

Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent S⋯N and S⋯S interactions

The Role of the Ethynyl Substituent on the π–π Stacking Affinity of Benzene: A Theoretical Study ⬇️

scientific article published on December 22, 2010

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

Theoretical Study on Cooperativity Effects between Anion-π and Halogen-Bonding Interactions

scientific article published on 18 August 2011

Theoretical ab initio study of anion–π interactions in inorganic rings

Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones

Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions

Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions

Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation

scientific article published on 01 November 2008

Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene

Tuning of the anion–π interaction

Understanding the Forces That Govern Packing: A Density Functional Theory and Structural Investigation of Anion−π–Anion and Nonclassical C–H···Anion Interactions

scientific article published on 13 September 2012

Unexpected Nonadditivity Effects in Anion−π Complexes

scientific article published on 13 June 2011

Very Long-Range Effects: Cooperativity between Anion-π and Hydrogen-Bonding Interactions

scientific article published on 01 September 2009

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 Pere M Deyà

A Combined Experimental and Theoretical Study of Anion-π Interactions in N6- and N9-Decyladenine Salts

A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts

A Theoretical Study of Anion–π Interactions in Seven-Membered Rings

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

A methodological analysis for the assessment of non-covalent π interactions

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

A theoretical study of aromaticity in squaramide and oxocarbons

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

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 bisadenine derivatives: a combined crystallographic and theoretical study

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

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

Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study

Anion–π Interactions: Do They Exist?

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

Anion−π Interactions in Four-Membered Rings

Anionπ Interactions in Flavoproteins

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

Can lone pair-π and cation-π interactions coexist? A theoretical study

Cation-π and anion-π interactions

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

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

Conformational preferences and self-template macrocyclization of squaramide-based foldable modules.

Cooperativity in multiple unusual weak bonds

Coordination complexes exhibiting anion...pi interactions: synthesis, structure, and theoretical studies

Counterintuitive affinity of [2.2]paracyclophane to cations

Counterintuitive interaction of anions with benzene derivatives

Counterintuitive substituent effect of the ethynyl group in ion-pi interactions

Crystallographic and Theoretical Evidence of Anion–π and Hydrogen-Bonding Interactions in a Squaramide–Nitrate Salt

DABCO-Induced Self-Assembly of a Trisporphyrin Double-Decker Cage: Thermodynamic Characterization and Guest Recognition

DABCO-directed self-assembly of bisporphyrins (DABCO=1,4-diazabicyclo[2.2.2]octane).

Dual Binding Mode ofs-Triazine to Anions and Cations

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

Energetic vs Synergetic Stability: A Theoretical Study

Estimating ring strain energies in small carbocycles by means of the Bader’s theory of ‘atoms-in-molecules’

Evidence of anion-induced dimerization of a squaramide-based host in protic solvents.

Experimental and computational study of the interplay between C-H/pi and anion-pi interactions.

Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study

Halogen bonding versuschalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study

High-level Ab initio study of anion-pi interactions in pyridine and pyrazine rings coordinated to Ag(I).

Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π Complexes

Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators

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

Interplay between Edge-to-Face Aromatic and Hydrogen-Bonding Interactions

Interplay between anion-π and hydrogen bonding interactions

Interplay between cation-π and hydrogen bonding interactions

Interplay between cation–π and hydrogen bonding interactions: Are non-additivity effects additive?

Interplay between ion–π and Ar/π Van der Waals interactions

Is the Use of Diffuse Functions Essential for the Properly Description of Noncovalent Interactions Involving Anions? ⬇️

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

Long-Range Effects in Anion-π Interactions: Their Crucial Role in the Inhibition Mechanism ofMycobacterium TuberculosisMalate Synthase

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).

MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides.

New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6-Substituted Adenines - Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers

New [2 × 2] copper(i) grids as anion receptors. Effect of ligand functionalization on the ability to host counteranions by hydrogen bonds.

OPLS all-atom force field for squaramides and squaric acid

On the directionality of anion-π interactions.

On the importance of anion-π interactions in the mechanism of sulfide:quinone oxidoreductase

On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes

Pnicogen–π complexes: theoretical study and biological implications

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

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

Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes

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

Radical cation (C˙+–π) and radical anion (A˙−–π) interactions with aromatic rings: energetic, orbitalic and spin density considerations

Rational Design, Synthesis, and Application of a New Receptor for the Molecular Recognition of Tricarboxylate Salts in Aqueous Media

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

Relevant Anion-π Interactions in Biological Systems: The Case of Urate Oxidase

Self-assembly of [2]rotaxane exploiting reversible Pt(II)- pyridine coordinate bonds.

Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles.

Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study