P. M. Deyà

发表

MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions

Daniel Escudero, David Quiñonero, Antonio Frontera, 2008 .

Energetic vs synergetic stability: a theoretical study.

D. Quiñonero, J. Elguero, C. Estarellas, 2009, The journal of physical chemistry. A.

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

D. Quiñonero, P. Ballester, A. Frontera, 2003 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

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

D. Quiñonero, C. Estarellas, A. Frontera, 2011 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2011, Physical chemistry chemical physics : PCCP.

Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

D. Quiñonero, C. Estarellas, A. Frontera, 2009 .

A topological analysis of the electron density in anion-pi interactions.

D. Quiñonero, P. Ballester, A. Frontera, 2003, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

D. Quiñonero, J. Elguero, C. Estarellas, 2009, Journal of chemical theory and computation.

A theoretical study of aromaticity in squaramide complexes with anions

D. Quiñonero, A. Frontera, Antoni Costa, 2002 .

Quantification of aromaticity in oxocarbons: the problem of the fictitious "nonaromatic" reference system.

D. Quiñonero, P. Ballester, A. Frontera, 2002, Chemistry.

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

D. Quiñonero, A. Frontera, Antoni Costa, 2002 .

Predicting experimental complexation-induced changes in (1)H NMR chemical shift for complexes between zinc-porphyrins and amines using the ab initio/GIAO-HF methodology.

D. Quiñonero, P. Ballester, A. Frontera, 2002, Organic letters.

Rational design, synthesis, and application of a new receptor for the molecular recognition of tricarboxylate salts in aqueous media.

D. Quiñonero, P. Ballester, J. Morey, 2006, The Journal of organic chemistry.

Cation-π versus anion-π interactions: Energetic, charge transfer, and aromatic aspects

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2 and Anion−π3 Complexes

D. Quiñonero, P. Ballester, A. Frontera, 2005 .

A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of Anions

D. Quiñonero, P. Ballester, A. Frontera, 2005 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

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

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

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

D. Quiñonero, A. Frontera, Antoni Costa, 2003 .

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

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

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

D. Quiñonero, E. Molins, A. Frontera, 2007 .

Relevant anion-π interactions in biological systems: the case of urate oxidase.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Angewandte Chemie.

Anion-pi interactions in four-membered rings.

D. Quiñonero, C. Estarellas, A. Frontera, 2009, Organic letters.

Interplay between edge-to-face aromatic and hydrogen-bonding interactions.

D. Quiñonero, A. Frontera, D. Escudero, 2008, The journal of physical chemistry. A.

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

D. Quiñonero, S. Teat, A. Frontera, 2008, Inorganic chemistry.

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

D. Quiñonero, P. Ballester, J. Morey, 2008, The journal of physical chemistry. A.

Anion−π Interactions in Bisadenine Derivatives: A Combined Crystallographic and Theoretical Study

E. Molins, A. Frontera, D. Escudero, 2007 .

Unexpected Binding Affinity of [ 2 . 2 ] Paracyclophane to Cations

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2001 .

Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory for evaluating the BSSE in ion-π complexes

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

Efficient macrocyclization of preorganized palindromic oligosquaramides.

P. Ballester, Carmen Rotger, Antoni Costa, 2006, Angewandte Chemie.

DABCO-Induced self-assembly of a trisporphyrin double-decker cage: thermodynamic characterization and guest recognition.

A. I. Oliva, C. Hunter, P. Ballester, 2006, Journal of the American Chemical Society.

Thermodynamic characterization of the squaramide–carboxylate interaction in squaramide receptors

P. Ballester, J. Morey, M. Rotger, 2001 .

Dual binding mode of s-triazine to anions and cations.

D. Quiñonero, P. Ballester, A. Frontera, 2003, Organic letters.

s-Tetrazine as a new binding unit in molecular recognition of anions

D. Quiñonero, A. Frontera, Antoni Costa, 2003 .

Squaramide as a binding unit in molecular recognition

D. Quiñonero, J. Morey, A. Frontera, 2000 .

Anion-π interactions in flavoproteins.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemistry, an Asian journal.

Origin of the regioselective lithiation of 1,3-disubstituted heteroatom aromatics. MNDO evidence for bidentate complexation

A. Frontera, P. M. Deyà, J. M. Saa, 1992 .

Synthesis, X-ray characterization and computational Studies of N -imidazolyl and N -pyrazolyl pyrimidine derivatives

E. Molins, C. Estarellas, A. Frontera, 2012 .

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

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2013 .

Complexes of Zinc(II) with N-Imidazolyl- and N-Pyrazolylpyrimidine Donor Ligands: Synthesis, Crystal Structures, and Theoretical Study

E. Molins, A. Frontera, P. M. Deyà, 2012 .

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

E. Molins, A. Frontera, P. M. Deyà, 2012, Dalton transactions.

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

D. Quiñonero, Ana M. Rodríguez, P. M. Deyà, 2010, Dalton transactions.

Metalation of phenols. Synthesis of benzoquinones by the oxidative degradation approach

Antoni Costa, P. M. Deyà, J. M. Saa, 1988 .

Squaramido-based receptors: Molecular recognition of carboxylate anions in highly competitive media

P. Ballester, J. Morey, Salvador Tomas, 1998 .

A PHOTOCHEMICALLY-BASED STEREOSELECTIVE ENTRY TO SOME PHENOLIC TRANS 2-ARYLBENZOCYCLOBUTENOL METHYL ETHERS

P. M. Deyà, J. M. Saa, Gloria Coll, 1991 .

Imine Substituent Effects on [2+2]Cycloadditions with Ketenes

P. M. Deyà, J. Aizpurua, C. Palomo, 1996 .

Influence of remote intramolecular hydrogen bonds on the thermodynamics of molecular recognition of cis-1,3,5-cyclohexanetricar☐ylic acid

P. Ballester, J. Morey, Antoni Costa, 1999 .

Anion-pi Interactions: do they exist?

David Quiñonero, Antonio Frontera, Pablo Ballester, 2002, Angewandte Chemie.

Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts

D. Quiñonero, P. Ballester, A. Frontera, 2000 .

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

C. Hunter, P. Ballester, A. Frontera, 2005, Chemistry.

Anion‐π Interactions

D. Quiñonero, P. Ballester, A. Frontera, 2006 .

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

J. Steed, D. Quiñonero, Ana M. Rodríguez, 2010, Inorganic chemistry.

Anion–π Interactions in Cyanuric Acids: A Combined Crystallographic and Computational Study

D. Quiñonero, A. Frontera, F. Sa̧czewski, 2005 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

Synthetic Tripodal Squaramido‐Based Receptors for the Complexation of Antineoplastic Folates in Water

K. A. López, M. N. Piña, D. Quiñonero, 2011 .

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

P. Ballester, Carmen Rotger, Antoni Costa, 2007, Chemical communications.

Selective sensing of competitive anions by non-selective hosts: the case of sulfate and phosphate in water

P. Ballester, Carmen Rotger, Antoni Costa, 2008 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2007 .

Dual binding mode of methylmethanetriacetic Acid to tripodal amidopyridine receptors.

P. Ballester, Antoni Costa, P. M. Deyà, 2002, The Journal of organic chemistry.

Anion-π Interactions in Supramolecular Chemistry and Catalysis

A. Frontera, P. M. Deyà, A. Bauzá, 2015 .

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

P. Ballester, A. Frontera, M. Rotger, 2004, The Journal of organic chemistry.

Molecular recognition of cis-1,3,5-cyclohexane tricarboxylic acid

P. Ballester, M. Rotger, Antoni Costa, 1994 .

Evaluation of anion selectivity in protic media by squaramide-Cresol Red ensembles

P. Ballester, M. Rotger, Antoni Costa, 2004 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

D. Quiñonero, P. Ballester, A. Frontera, 2008 .

A theoretical study of aromaticity in squaramide and oxocarbons

D. Quiñonero, A. Frontera, P. M. Deyà, 2000 .

SQUARAMIDO-BASED RECEPTORS : DESIGN, SYNTHESIS, AND APPLICATION TO THE RECOGNITION OF TETRAALKYLAMMONIUM COMPOUNDS

Salvador Tomas, M. Rotger, Antoni Costa, 1996 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2014, Physical chemistry chemical physics : PCCP.

Cation–π and anion–π interactions

D. Quiñonero, A. Frontera, P. M. Deyà, 2011 .

Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions?

D. Quiñonero, A. Frontera, P. M. Deyà, 2013, The journal of physical chemistry. A.

SQUARAMIDE-BASED RECEPTORS : SYNTHESIS AND APPLICATION TO THE RECOGNITION OF POLYALKYL AMMONIUM SALTS

P. Ballester, Salvador Tomas, M. Rotger, 1995 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2013, Chemistry, an Asian journal.

Thermodynamic study on supramolecular complex formation of theophylline derivates with a synthetic receptor

P. Ballester, J. Morey, Antoni Costa, 2003 .

Long-range effects in anion-π interactions: their crucial role in the inhibition mechanism of Mycobacterium tuberculosis malate synthase.

D. Quiñonero, A. Frontera, P. M. Deyà, 2014, Chemistry.

Anion–π interactions in [S4N3]+ rings

D. Quiñonero, A. Frontera, P. M. Deyà, 2013 .

Counterintuitive interaction of anions with benzene derivatives

D. Quiñonero, A. Frontera, Antoni Costa, 2002 .

2-Aminopyrimidine Derivatives Exhibiting Anion-π Interactions: A Combined Crystallographic and Theoretical Study

D. Quiñonero, E. Molins, C. Estarellas, 2009 .

A ‘naked-eye’ chemosensor system for phytate

P. Ballester, J. Morey, Antoni Costa, 2004 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2006 .

Weak C-H/pi interaction participates in the diastereoselectivity of a host-guest complex in the presence of six strong hydrogen bonds.

D. Quiñonero, P. Ballester, A. Frontera, 2003, Organic letters.

A theoretical study of anion-pi interactions in seven-membered rings.

D. Quiñonero, P. Ballester, A. Frontera, 2007, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

P. Ballester, A. Frontera, Antoni Costa, 2004, Molecules.

Understanding the forces that govern packing: a density functional theory and structural investigation of anion-π-anion and nonclassical C-H···anion interactions.

A. Frontera, S. Brooker, P. M. Deyà, 2012, Inorganic chemistry.

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

D. Quiñonero, C. Estarellas, A. Frontera, 2011 .

Anion-π Interactions in Molecular Recognition

A. Frontera, P. M. Deyà, David Qui˜nonero, 2011 .

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

D. Quiñonero, A. Frontera, Antoni Costa, 2004 .

Metal-Induced Reductive Cleavage Reactions: An Experimental and Theoretical (MNDO) Study on the Stereochemical Puzzle of Birch and Vinylogous Birch Processes

P. Ballester, P. M. Deyà, J. M. Saa, 1996 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2012 .

Stereoselective photocyclization of some phenolic, highly congested benzophenones and benzaldehydes. Use of cis-2-arylbenzocyclobutenol methyl ethers for the synthesis of lignans

Carmen Rotger, Antoni Costa, P. M. Deyà, 1992 .

Unexpected nonadditivity effects in anion-π complexes.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, The journal of physical chemistry. A.

On the directionality of anion-π interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Physical chemistry chemical physics : PCCP.

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

D. Quiñonero, C. Estarellas, A. Frontera, 2008, Journal of chemical theory and computation.

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

D. Quiñonero, A. Frontera, F. Sa̧czewski, 2006 .

Pnicogen-π complexes: theoretical study and biological implications.

David Quiñonero, Antonio Bauzá, Antonio Frontera, 2012, Physical chemistry chemical physics : PCCP.

Anion-pi Interactions: do they exist?

D. Quiñonero, P. Ballester, A. Frontera, 2002, Angewandte Chemie.

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

D. Quiñonero, A. Frontera, X. Lucas, 2009, The journal of physical chemistry. A.

Capillary Gas Chromatography: A Correlation Between Retention Indices and Boiling Temperatures for Alcohols, Aldehydes, Ketones and Esters

F. Saura-calixto, P. M. Deyà, A. García-Raso, 1982 .

A method for the calculation of heats of solution (ΔHs) for organic compounds from the number of constituent carbon atoms and the functional groups

P. M. Deyà, A. García-Raso, F. S. Calixto, 1983 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2012 .

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

D. Quiñonero, C. Estarellas, A. Frontera, 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.

Double group-transfer reactions: a theoretical (AM1) approach

A. Frontera, P. M. Deyà, Guillem A. Suñer, 1992 .

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

D. Quiñonero, J. Elguero, A. Frontera, 2008 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2006 .

Counterintuitive affinity of [2.2]paracyclophane to cations

D. Quiñonero, A. Frontera, F. Pichierri, 2005 .

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

D. Quiñonero, A. Frontera, Antoni Costa, 2003 .

Cooperativity in multiple unusual weak bonds

D. Quiñonero, J. Elguero, C. Estarellas, 2010 .

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

D. Quiñonero, C. Estarellas, A. Frontera, 2009 .

The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study.

D. Quiñonero, A. Frontera, X. Lucas, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structure and binding energy of anion-pi and cation-pi complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods.

David Quiñonero, Antonio Frontera, Antoni Costa, 2005, The journal of physical chemistry. A.

X-Ray structure of the 1:1 complex of a tripodal receptor and cis-cyclohexane-1,3,5-tricarboxylic acid

D. Mink, P. Ballester, Salvador Tomas, 1997 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2012 .

Tuning of the anion–π interaction

D. Quiñonero, A. Frontera, P. M. Deyà, 2012, Theoretical Chemistry Accounts.

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

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Physical chemistry chemical physics : PCCP.

RI-MP2 and MPWB1K Study of π-Anion-π' Complexes: MPWB1K Performance and Some Additivity Aspects.

Nino Russo, David Quiñonero, Antonio Frontera, 2011, Journal of chemical theory and computation.

Lone pair–π vs π–π interactions in 5-fluoro-1-hexyluracil and 1-hexyluracil: a combined crystallographic and computational study

D. Quiñonero, E. Molins, C. Estarellas, 2010 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2012 .

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2012 .

Cooperativity effects between non-covalent interactions: Are they important for Z-DNA stability?

D. Quiñonero, C. Estarellas, A. Frontera, 2010 .

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

Carolina Estarellas, David Quiñonero, Antonio Frontera, 2009 .

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

D. Quiñonero, A. Frontera, F. Pichierri, 2006 .

Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

Interplay between anion‐π and hydrogen bonding interactions

David Quiñonero, Antonio Frontera, Daniel Escudero, 2008, J. Comput. Chem..

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

A. I. Oliva, C. Hunter, P. Ballester, 2005, The Journal of organic chemistry.

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

D. Quiñonero, A. Frontera, P. M. Deyà, 2013 .

Dual Cation and Anion Acceptor Molecules. The Case of the (η6-C6H6)(η6C6F6)Cr(0) Complex

D. Quiñonero, J. Elguero, A. Frontera, 2007 .

Ab initio study of [n.n]paracyclophane (n = 2, 3) complexes with cations: unprecedented through-space substituent effects.

D. Quiñonero, P. Ballester, A. Frontera, 2006, The journal of physical chemistry. A.

Direct lithiation of alkoxyphenols: metalation versus demethylation. An experimental and theoretical (MNDO) study

J. Morey, Antoni Costa, P. M. Deyà, 1990 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2004 .

Long-range effects in anion-π interactions: their crucial role in the inhibition mechanism of Mycobacterium tuberculosis malate synthase.

D. Quiñonero, A. Frontera, P. M. Deyà, 2014, Chemistry.

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

D. Quiñonero, A. Frontera, D. Escudero, 2008 .

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

David Quiñonero, Daniel Escudero, Antonio Frontera, 2007, Journal of chemical theory and computation.

Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions.

D. Quiñonero, C. Estarellas, A. Frontera, 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

MP2 study of cooperative effects between cation??, anion?? and ??? interactions

D. Quiñonero, P. Ballester, A. Frontera, 2007 .

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

D. Quiñonero, P. Ballester, A. Frontera, 2005 .