RESEARCH

I’M A SCIENTIST IN COMPUTATIONAL CHEMISTRY

My main research lines are 1) the evaluation of aromaticity in organic compounds and metal clusters and 2) the modeling of the DNA replication mechanism through DFT quantum calculations.

I have 107 publications in peer-reviewed journals (see below), which have received more than 3.300 citations according to the ISI Web of Knowledge. My H-Index is 31 and I appear as “Scientist” at the Essential Indicators of the ISI Web of Knowledge, as being part of the top 1% cited researchers.

ResearcherID: B-5028-2009

ORCID: http://orcid.org/0000-0002-0814-5074

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PUBLICATIONS

2016

107.-“Hückel’s rule of aromaticity categorizes aromatic closo boron hydride clusters”.

Jordi Poater, Miquel Solà, Clara Viñas and Francesc Teixidor

Chemistry A European Journal 2016, 22, 7437-7443.

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106.-“Planar vs. three-dimensional X62-, x2y42-, and x3y32- (X, Y = B, Al, Ba) metal clusters: an analysis of their relative energies through the turn-upside-down approach”.

Ouissam El Bakouri, Miquel Solà and Jordi Poater

Physical Chemistry Chemical Physics 2016, DOI: 10.1039/C6CP01109H.

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105.-“Synthesis and hydrolysis of alkoxy(aminoalkyl)diorganylsilanes of the formula type R2(RO)Si(CH2)nNH2 (R = Alyl, n = 1-3): A systematic experimental and computational study”.

Julia Ehbets, Sabine Lorenzen, Christoph Mahler, Rüdiger Bertermann, André Berkefeld, Jordi Poater, Elke Fritz-Langhals, Richard Weidner, F. Matthias Bickelhaupt and Reinhold Tacke

European Journal of Inorganic Chemistry 2016, 1641-1659.

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104.-“Reaction mechanism and regioselectivity of the Bingel-Hirsch addition of dimethyl bromomalonate to La@C2v-C82”.

Juan Pablo Martínez, Marc Garcia-Borràs, Sílvia Osuna, Jordi Poater, F. Matthias Bickelhaupt and Miquel Solà

Chemistry A European Journal 2016, 22, 5953-5962.

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103.-“Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting”.

Majid El-Hamdi, Miquel Solà, Jordi Poater, and Alexey Y. Timoshkin

Journal of Computational Chemistry 2016, 37, 1355-1362.

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102.-“Octahedral aromaticity in 2S+1[A1g] [X6]q clusters (X = Li-C and Be-Si, S = 0-3, and q = -2 – +4)”.

Ouissam El Bakouri, Miquel Duran, Jordi Poater, Ferran Feixas and Miquel Solà

Physical Chemistry Chemical Physics 2016, 18, 11700-11706.

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101.-“Fmoc-RGDS based fibrils: Atomistic details of their hierarchical assembly”.

David Zanuy, Jordi Poater, Miquel Solà, Ian Hamley and Carlos Alemán

Physical Chemistry Chemical Physics 2016, 18, 1265-1278.

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100.-“How carbo-benzenes fit molecules in their inner core as do biologic ion carriers”.

Francesc Turias, Jordi Poater, Remi Chauvin and Albert Poater

Structural Chemistry 2016, 27, 249-259.

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99.- “Rules of aromaticity”.

Ferran Feixas, Eduard Matito, Jordi Poater and Miquel Solà

“Challanges and Advances in Computational Chemistry and Physics – Applications of Topological Methods in Molecular Chemistry”, Remi Chauvin, Christine Lepetit, Bernard Silvi and Esmail Alikhani (editors), Springer, 2016.

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2015

98.-“Chemical basis for the recognition of trimethyllysine by epigenetic reader proteins”.

Jos J. A. G. Kamps, Jiaxin Huang, Jordi Poater, Chao Xu, Bas J. G. E. Pieter, Aiping Dong, Jinrong Min, Woody Sherman, Thijs Beuming, F. Matthias Bickelhaupt, Haitao Li and Jasmin Mecinović.

Nature Communications 2015, 6, 8911.

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97.-“Reactivity of the donor-stabilized silylenes [iPrNC(Ph)NiPr]2Si and [iPrNC(NiPr2)NiPr]2Si: Activation of CO2 and CS2”.

Felix M. Mück, Johannes A. Baus, Marco Nutz, Christian Burschka, Jordi Poater, F. Matthias Bickelhaupt and Reinhold Tacke

Chemistry A European Journal 201521, 16665-16672.

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96.-“Stable four-coordinate guanidinatosilicon(iv) complexes with SiN3EI skeletons (EI = S, Se, Te) and Si=EI double bonds”.

Felix M. Mück, Dorit Kloß, Johannes A. Baus, Christian Burschka, Rüdiger Bertermann, Jordi Poater, C. Fonseca Guerra, F. Matthias Bickelhaupt and Reinhold Tacke

Chemistry A European Journal 2015, 21, 1411-1421.

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95.- “Quantifying aromaticity with electron delocalization measures”.

Ferran Feixas, Eduard Matito, Jordi Poater and Miquel Solà

Chemical Society Reviews 2015, 44, 6434-6451.

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94.- “Why 1,2-quinone derivatives are more stable than their 2,3-analogues”.

Halina Szatylowicz, Tadeusz M. Krygowski, Miquel Solà, Marcin Palusiak, Justyna Dominikowska, Olga A. Stasyuk and Jordi Poater

Theoretical Chemistry Accounts 2015, 134:35, DOI:10.1007/s00214-015-1635-5.

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93.- “The missing entry in the agostic-anagostic series: RH(I)-h1-C interactions in P(CH)P pincer complexes”.

Christine Lepetit, Jordi Poater, M. Esmail Alikhani, Bernard Silvi, Julia Contreras-García, Yves Canac, Miquel Solà and Remi Chauvin

Inorganic Chemistry 2015, 54, 2960-2969.

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2014

92.- “Pi-aromaticity and tridimensional aromaticity. Two sides of the same coin?”.

Jordi Poater, Miquel Solà, Clara Viñas and Francesc Teixidor

Angewandte Chemie International Edition 2014, 53, 12191-12195.

Angewandte Chemie 2014, 126, 12387-12391.

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91.- “Electroactive polymers for the detection of morphine”.

Esther Córdova-Mateo, Jordi Poater, Bruno Teixeira-Dias, Oscar Bertran, Francesc Estrany, Luis J. Del Valle, Miquel Solà and Carlos Alemán

Journal of Polymer Research 2014, 21, 565.

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90.- ” Aromaticity and magnetic properties of 1- and 2-indenones and their aza derivatives”.

Jordi Poater, Miquel Solà, Ibón Alkorta and José Elguero

European Journal of Organic Chemistry 2014, 5370-5377.

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89.- ” Aromaticity of organic and inorganic heterocycles”.

Ferran Feixas, Eduard Matito Jordi Poater and Miquel Solà

“Structure, Bonding and Reactivity of Heterocyclic Compounds.”, Topics in Heterocyclic Chemistry Volume 38, edited by Frank de Proft and Paul Geerlings, Springer, 2014 (pp. 129-160)

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88.- ” B-DNA structure and stability: The role of hydrogen bonding, π-π stacking interactions, twist-angle, and solvation“.

Jordi Poater, Marcel Swart, F. Matthias Bickelhaupt and Célia Fonseca Guerra

Organic & Biomolecular Chemistry 2014, 12, 4691-4700.

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87.- “Analysis of the aromaticity of five-membered heterometallacycles containing Os, Ru, Rh, and Ir”.

Rafael Islas, Jordi Poater and Miquel Solà

Organometallics 2014, 33, 1762-1773.

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2013

86.- “Unravelling the origin of the relative stabilities of small group 14 M2N22+ (M, N = C, Si and Ge) isomer clusters”.

Erik Díaz-Cervantes, Jordi Poater, Juvencio Robles, Marcel Swart and Miquel Solà

Journal of Physical Chemistry A 2013, 117, 10462-10469.

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85.- “An Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)”.

Majid El-Hamdi, Ouissam El Bakouri El Farri, Pedro Salvador, Ben Ali Abdelouahid, Mohamed Soussi El Begrani, Jordi Poater and Miquel Solà

Organometallics 2013, 32, 4892-4903.

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84.- “Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding”.

Majid El-Hamdi, Miquel Solà, Gernot Frenking and Jordi Poater

Journal of Physical Chemistry A 2013, 117, 8026-8034.

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83.- “A simple link between hydrocarbon and boronhydride chemistries”.

Jordi Poater, Miquel Solà, Clara Viñas and Francesc Teixidor

Chemistry A European Journal 2013, 19, 4169-4175.

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82.- “Aromatic properties of 8-hydroxyquinoline and its metal complexes”.

Krzysztof K. Zborowski, Miquel Solà, Jordi Poater and Leonard M. Proniewicz

Central European Journal of Chemistry 2013, 11, 655-663.

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81.- “Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases”.

David Zanuy, Bruno Teixeira-Dias, Luis J. del Valle, Jordi Poater, Miquel Solà and Carlos Alemán

RSC Advances 2013, 3, 2639-2649.

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80.- “X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)”.

Majid El-Hamdi, Jordi Poater, F. Matthias Bickelhaupt and Miquel Solà

Inorganic Chemistry 2013, 52, 2458-2465.

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79.- “Metalloaromaticity”.

Ferran Feixas, Eduard Matito, Jordi Poater and Miquel Solà

WIREs Computational Molecular Science Journal 2013, 3, 105-122.

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2012

78.- “Molecular structures of M2N22- (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm”.

Rafael Islas, Jordi Poater, Eduard Matito and Miquel Solà

Physical Chemistry Chemical Physics 2012, 14, 14850-14859.

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77.- “Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs”.

Jordi Poater, Marcel Swart, Célia Fonseca-Guerra and F. Matthias Bickelhaupt

Computational and Theoretical Chemistry 2012, 998, 57-63.

1-s2.0-S2210271X12002940-fx1 76.- “On the electronic structure of second generation Grubbs-Hoveyda alkene methatesis precursors”.

Francisco Nuñez-Zarur, Jordi Poater, Luis Rodríguez-Santiago, Xavier Solans-Monfort, Miquel Solà and Mariona Sodupe

Computational and Theoretical Chemistry 2012, 996, 57-67.

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75.- “An assessment of the validity of the maximum hardness principle in chemical reactions”.

Jordi Poater, Marcel Swart and Miquel Solà

Journal of the Mexican Chemical Society 2012, 56, 311-315.

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74.- “Properties of poly(3-halidethiophene)s”.

Jordi Casanovas, David Aradilla, Jordi Poater, Miquel Solà, Francesc Estrany and Carlos Alemán

Physical Chemistry Chemical Physics 2012, 14, 10050-10062.

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2011

73.- “All-metal aromatic clusters M42- (M = B, Al, and Ga). Are p-electrons distortive or not?”.

Jordi Poater, Ferran Feixas, F. Matthias Bickelhaupt and Miquel Solà

Physical Chemistry Chemical Physics 2011, 13, 20673-20681.

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72.- “Open-shell spherical aromaticity: The 2N2+2N+1 (with S = N + ½) rule”.

Jordi Poater and Miquel Solà

Chemical Communications 2011, 47, 11647-11649.

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71.- “An analysis of the isomerization energies of 1,2-/1,3-diazacyclobutadiene, pyrazole/imidazole, and pyridazine/pyrimidine with the turn-upside approach”.

Majid El-Hamdi, William Tiznado, Jordi Poater and Miquel Solà

Journal of Organic Chemistry 2011, 76, 8913-8921.

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70.- “Understanding conjugation and hyperconjugation from electronic delocalization measures”.

Ferran Feixas, Eduard Matito, Jordi Poater and Miquel Solà

Journal of Physical Chemistry A 2011, 115, 13104-13113.

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69.- “Ab initio design of chelating ligands relevant to Alzheimer’s disease: Influence of metalloaromaticity”.

Albert Rimola, Jorge Ali-Torres, Carlos Rodríguez-Rodríguez, Jordi Poater, Eduard Matito, Miquel Solà and Mariona Sodupe

Journal of Physical Chemistry A 2011, 115, 12659-12666.

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68.- “Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine”.

Bruno Teixeira-Dias, David Zanuy, Jordi Poater, Miquel Solà, Francesc Estrany, Luis J. del Valle and  Carlos Alemán

Soft Matter 2011, 7, 9922-9932.

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67.- “Analysis of the effects of N-substituents on some aspects of the aromaticity of imidazoles and pyrazoles”.

Carles Curutchet, Jordi Poater, Miquel Solà and  José Elguero

Journal of Physical Chemistry A 2011, 115, 8571-8577.

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66.- “Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, p-stacking and solvent effects ”.

Jordi Poater, Marcel Swart, Célia Fonseca-Guerra, and F. Matthias Bickelhaupt

Chemical Communications 2011, 47, 7326-7328.

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65.- “A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory”.

Sofia A. Solomon, F. Matthias Bickelhaupt, Richard A. Layfield, Jordi Poater, and Miquel Solà

Chemical Communications 2011, 47, 6162-6164.

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64.- “Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character”.

Ferran Feixas, Eduard Matito, Miquel Duran, Jordi Poater, and Miquel Solà

Theoretical Chemistry Accounts 2011, 128, 419-431.

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63.- “Routes of pi-electron delocalization in 4-substituted-1,2-benzoquinones”.

H. Szatylowicz, T. M. Krygowski, M. Palusiak, Jordi Poater, and Miquel Solà

Journal of Organic Chemistry 2011, 76, 550-556.

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62.- “Theoretical studies on aromaticity of selected hydroxypyrones. Part 3#. Chelatoaromaticity phenomenon in metalcomplexes of hydroxypyrones”.

K. K. Zborowski, Miquel Solà, Jordi Poater, and L. M. Proniewicz

Journal of Physical Organic Chemistry 2011, 24, 499-506.

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2010

61.- “Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in pi-stacking and hydrogen-bonding behavior”.

Célia Fonseca Guerra, Tushar van der Wijst, Jordi Poater, Marcel Swart, and F. Matthias Bickelhaupt

Theoretical Chemistry Accounts 2010, 125, 245-252.

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60.- “A critical assessment of the performance of magnetic and electronic indices of aromaticity”.

Miquel Solà, Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, and Jordi Poater

Symmetry 2010, 2, 1156-1179.

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59.- “A test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters. An appraisal of electronic and magnetic indicators of aromaticity”.

Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater, and Miquel Solà

Journal of Chemical Theory and Computation 2010, 6, 1118-1130.

jctc

58.- “Patterns of pi-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Hückel´s 4n+2 rule”.

Ferran Feixas, Eduard Matito, Miquel Solà, and Jordi Poater

Physical Chemistry Chemical Physics 2010, 12, 7126-7137.

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57.- “Examining the planarity of poly(3,4-ethylenedioxythiophene): Consideration of self-rigidification, electronic, and geometric effects”.

Jordi Poater, Jordi Casanovas,  Miquel Solà, and Carlos Alemán

Journal of Physical Chemistry A 2010, 114, 1023-1028.

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56.- “Twisted phenanthrene and other molecular victims of steric repulsion”.

Jordi Poater, Miquel Solà, and F. Matthias Bickelhaupt

International Journal of Chemical Modeling 2010, 2, 181-194.

IJMM

2009

55.- “Excess charge delocalization in organic and biological molecules: some theoretical notions”.

Lluís Blancafort, Miquel Duran, Jordi Poater, Pedro Salvador, Sílvia Simon, Miquel Solà, and Alexander Voityuk

Theoretical Chemistry Accounts 2009, 123, 29-40.

Electronic Parameters for Hole Transfer in ? stacks

54.- “Modeling the structure-property relationship of nanoneedles: A journey toward nanomedicine”.

Albert Poater, Ana Gallegos, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, and A. P. Worth

Journal of Computational Chemistry 2009, 30, 275-284.

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53.- “Alkali metal complexes of silyl-substituted ansa-(tris)allyl ligands: Metal-, co-ligand- and substituent dependent stereochemistry”.

Scott A. Sulway, Roman Girshfeld, Sophia A. Solomon, Christopher A. Muryn, Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt, and Richard A. Layfield

European Journal of Inorganic Chemistry 2009, 4157-4167.

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52.- “Aromaticity and chemical reactivity”.

Eduard Matito, Jordi Poater, Miquel Solà, and Paul v. R. Schleyer

“Chemical Reactivity Theory”, edited by P. K. Chattaraj, Taylor & Francis/CRC Press, Boca Ratón, 2009, pp. 419-438.

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2008

51.- “Analysis of Hückel’s [4n+2] rule through electronic delocalization measures”.

Ferran Feixas, Eduard Matito, Miquel Solà, and Jordi Poater

Journal of Physical Chemistry A 2008, 112, 13231-13238.

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50.- “Biphenyls, bond paths and repulsions: Do the ortho and ortho’ substituents in biphenyls repel attract (bind to) each other?”.

Jordi Poater, Joseph J. Dannenberg, Miquel Solà, and F. Matthias Bickelhaupt

International Journal of Chemical Modeling 2008, 1, 63-78.

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49.- “Hypervalent versus nonhypervalent carbon in noble-gas complexes”.

Simon C. A. H. Pierrefixe, Jordi Poater, Chan Im, and F. Matthias Bickelhaupt

Chemistry A European Journal 2008, 14, 6901-6911.

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48.- “On the performance of some aromaticity indices: A critical assessment using a test set”.

Ferran Feixas, Eduard Matito, Jordi Poater, and Miquel Solà

Journal of Computational Chemistry 2008, 29, 1543-1554.

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2007

47.- “Aromaticity changes along the reaction coordinate connecting the cyclobutane dimer to cubane and the benzene dimer to hexaprismane”.

Mercedes Alonso, Jordi Poater, and Miquel Solà

Structural Chemistry 2007, 18, 773-783.

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46.- “New solids based on B12N12 fullerenes”.

Jon M. Matxain, Leif A. Eriksson, Jose M. Mercero, Xabier Lopez, M. Piris, Jesus M. Ugalde, Jordi Poater, Eduard Matito, and Miquel Solà

Journal of Physical Chemistry C 2007, 111, 13354-13360.

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45.- “Didehydrophenanthrenes: Structure, singlet-triplet splitting, and aromaticity”.

Jordi Poater, F. Matthias Bickelhaupt, and Miquel Solà

Journal of Physical Chemistry A 2007, 111, 5063-5070.

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44.- “Aromaticity of distorted benzene rings: Exploring the validity of different indicators of aromaticity”.

Ferran Feixas, Eduard Matito, Jordi Poater, and Miquel Solà

Journal of Physical Chemistry A 2007, 111, 4513-4521.

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43.- “Is the aromaticity of the benzene ring in the (eta6-C6H6)CrCO3 complex larger than that of the isolated benzene molecule?”.

Ferran Feixas, J. Oscar C. Jiménez-Halla, Eduard Matito, Jordi Poater, and Miquel Solà

Polish Journal of Chemistry 2007, 81, 783-797.

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42.- “Polycyclic benzenoids. Why kinded is more stable than straight”.

Jordi Poater, Ruud Visser, Miquel Solà, and F. Matthias Bickelhaupt

Journal of Organic Chemistry 2007, 72, 1134-1142.

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41.- “Aromaticity analyses by means of the quantum theory of atoms in molecules”.

Eduard Matito, Jordi Poater, and Miquel Solà

The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design”, edited by C. F. Matta and R. J. Boyd, Wiley-VCH, New York, 2007, pp. 399-423.

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40.- “Electronic structure and reactivity of aromatic metal clusters”.

P. Gonzalez, Jordi Poater, Gabriel Merino, T. Heine, Miquel Solà, and Juvencio Robles

Theoretical aspects of chemical reactivity. Theoretical and computational chemistry series”, edited by A. Toro-Labbé, ElSevier, Amsterdam, 2007, vol. 19, pp. 203-218.

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2006

39.- “Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives”.

Oscar Huertas, Jordi Poater, M. Fuentes-Cabrera, Modesto Orozco, Miquel Solà, and F. Javier Luque

Journal of Physical Chemistry A 2006, 110, 12249-12258.

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38.- “Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace”.

Jordi Poater, Miquel Solà, and F. Matthias Bickelhaupt

Anales de la RSEQ 2006, 102, 36-36.

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37.- “Are nucleus-independent (NICS) and 1H-NMR chemical shifts good indicators or aromaticity in pi-stacked polyfluorenes?”.

Sílvia Osuna, Jordi Poater, Josep M. Bofill, Pere Alemany, and Miquel Solà

Chemical Physics Letters 2006, 428, 191-195.

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36.- “Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to para-delocalization indexes (PDI)”.

Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, and Miquel Solà

Journal of Physical Chemistry A 2006, 110, 11569-11574.

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35.- “A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power”.

Jordi Poater, Miquel Solà, and F. Matthias Bickelhaupt

Chemistry A European Journal 2006, 12, 2902-2905.

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34.- “Bonding  in methylalkalimetals (CH3M)n (M = Li, Na, K; n = 1, 4). Agreement and divergences between AIM and ELF analyses”.

Eduard Matito, Jordi Poater, F. Matthias Bickelhaupt, and Miquel Solà

Journal of Physical Chemistry B 2006, 110, 7189-7198.

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33.- “A trinuclear Pt(II) compound with short Pt-Pt contacts. An analysis of the influence of pi-stacking interaction on the strength and length of the Pt-Pt bond”.

Albert Poater, Silvia Moradell, Eduard Pinilla, Jordi Poater, Miquel Solà, Antoni Llobet, M. Angeles Martinez

Dalton Transactions 2006, 109, 1188-1196.

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32.- “Hydrogen-hydrogen bonding in planar biphenyl, predicted by Atoms-in-Molecules, does not exist”.

Jordi Poater, Miquel Solà and F. Matthias Bickelhaupt

Chemistry A European Journal 2006, 12, 2889-2895.

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31.- “Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species”.

Jordi Poater, Josep M. Bofill, Pere Alemany, and Miquel Solà

Journal of Organic Chemistry 2006, 71, 1700-1702.

bofill

30.- “Electron fluctuation in pericyclic and pseudopericyclic reactions”.

Eduard Matito, Jordi Poater, Miquel Duran, and Miquel Solà

ChemPhysChem 2006, 7, 111-113.

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2005

29.- “Assessment of the Clar’s aromatic pi-sextet rule by means of PDI, NICS, and HOMA indicators of aromaticity”.

Guillem Portella, Jordi Poater, and Miquel Solà

Journal of Physical Organic Chemistry 2005, 18, 785-791.

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28.- “Local aromaticity of the lowest-lying singlet states of [n]acenes (n = 6-9)”.

Jordi Poater, Josep M. Bofill, Pere Alemany, and Miquel Solà

Journal of Physical Chemistry A 2005, 109, 10629-10632.

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27.- “Comparison of the AIM delocalization index and the Mayer and fuzzy atom bond orders”.

Eduard Matito, Jordi Poater, Miquel Solà, Miquel Duran, and Pedro Salvador

Journal of Physical Chemistry A 2005, 109, 9904-9910.

fuzzy

26.- “An aromaticity analysis of lithium-cation/pi complexes of aromatic systems”.

Mireia Güell, Jordi Poater, Josep M. Luis, Otilia Mó, Manuel Yáñez, and Miquel Solà

ChemPhysChem 2005, 6, 2552-2561.

mireia2

25.- “Diastereoselective synthesis of fulleropyrrolidines from suitably functionalized chiral cyclobutanes”.

Beatriz M. Illescas, Nazario Martín, Jordi Poater, Miquel Solà, Gemma P. Aguado, and Rosa M. Ortuño

Journal of Organic Chemistry 2005, 70, 6929-6932.

nazario

24.- “Theoretical evaluation of electron delocalization in aromatic molecules by means of AIM and ELF topological approaches”.

Jordi Poater, Miquel Duran, Miquel Solà, and Bernard Silvi

Chemical Reviews 2005, 105, 3911-3947.

silvi

23.- “Local aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n = 1-9)”.

Guillem Portella, Jordi Poater, Josep M. Bofill, Pere Alemany, and Miquel Solà

Journal of Organic Chemistry 2005, 70, 2509-2521.

portella2

22.- “An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity”.

Eduard Matito, Jordi Poater, Miquel Duran, and Miquel Solà

Journal of Molecular Structure (THEOCHEM) 2005, 727, 165-171.

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21.- “Comment on Nature of bonding in the thermal cyclization of (Z)-1,2,4,6-heptatetraene and its heterosubstituted analogues”.

Eduard Matito, Miquel Solà, Miquel Duran, and Jordi Poater

Journal of Physical Chemistry B 2005, 109, 7591-7593.

matito2

20.- “Hydrogen bonding and aromaticity in the guanine-cytosine base pair interacting with metal cations (M = Cu+, Ca2+ and Cu2+)”.

Jordi Poater, Mariona Sodupe, Joan Bertran, and Miquel Solà

Molecular Physics 2005, 103, 163-173.

bertran

19.- “Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride”.

Anbarasan Kalaiselvan, Ponnambalam Venuvanalingam, Jordi Poater, and Miquel Solà

International Journal of Quantum Chemistry 2005, 102, 139-146.

india

2004

18.- “Local aromaticity of the six-membered rings in pyracylene. A difficult case for the NICS indicator or aromaticity”.

Jordi Poater, Miquel Solà, Rosario G. Viglione, and Roberto Zanasi

Journal of Organic Chemistry 2004, 69, 7537-7542.

zanasi

17.- “Relation between the substituent effect and aromaticity ”.

Tadeusz M. Krygowski, Krzysztof Ejsmont, Beata T. Stepien, Michal K. Cyranski, Jordi Poater, and Miquel Solà

Journal of Organic Chemistry 2004, 69, 6634-6640.

krygowski

16.- “Grown and low-lying states of Cu2+-H2O. A difficult case for density functionals methods ”.

Jordi Poater, Miquel Solà, Albert Rimola, Luís Rodríguez-Santiago, and Mariona Sodupe

Journal of Physical Chemistry A 2004, 108, 6072-6078.

rimola

15.- “Discrepancy between common local aromaticity measures in a series of carbazole derivatives”.

Jordi Poater, Isidoro García-Cruz, Francesc Illas, and Miquel Solà

Physical Chemistry Chemical Physics 2004, 6, 314-318.

Illas

14.- “An analysis of electronic delocalization in Buckminsterfullerene (C60).

Jordi Poater, Miquel Duran, and Miquel Solà

International Journal of Quantum Chemistry 2004, 98, 361-366.

duranc60

2003

13.- “Electron pairing analysis of the Fischer-type chromium-carbene complexes (CO)5Cr=C(X)R (X = H, OH, OCH3, NH2, NHCH3 and R = H, CH3, CH=CH2, Ph, CºCH)”.

Jordi Poater, Montserrat Cases, Xavier Fradera, Miquel Duran, and Miquel Solà

Chemical Physics 2003, 294, 129-139.

cases

12.- “Nuclear magnetic resonance (NMR) chemical shifts with the statistical average of orbital-dependent model potentials (SAOP) in Kohn-Sham DFT”.

Jordi Poater, Erik van Lenthe, and Evert Jan Baerends

Journal of Chemical Physics 2003, 118, 8584-8593.

Baerends

11.- “On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory”.

Jordi Poater, Xavier Fradera, Miquel Solà, Miquel Duran, and Sílvia Simon

Chemical Physics Letters 2003, 369, 248-255.

fradera

10.- “An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes”.

Jordi Poater, Xavier Fradera, Miquel Duran, and Miquel Solà

Chemistry A European Journal 2003, 9, 1113-1122.

fullerenes

9.- “The delocalization index as an electronic aromaticity criterion: Application to a series of planar polycyclic aromatic hydrocarbons”.

Jordi Poater, Xavier Fradera, Miquel Duran, and Miquel Solà

Chemistry A European Journal 2003, 9, 400-406.

DI

2002

8.- “The local aromaticities in buckybowls. From planar polycyclic aromatic hydrocarbons to C60”.

Jordi Poater, Xavier Fradera, Miquel Duran, and Miquel Solà

Fullerenes: The exciting world of nanocages and nanotubes”, edited by P. V. Kamat, K. M. Kadish and D. Guldi, The Electrochemical Society Inc., Pennington, Vol. 12, 2002, pp. 707-719.

nanocages

7.- “Bielectronic densities: Analysis and applications in molecular structure and chemical reactivity”.

Jordi Poater, Miquel Solà, Miquel Duran, Juvencio Robles, and Xavier Fradera

Reviews of modern quantum chemistry. A celebration of the contributions of Robert G. Parr”, edited by K. D. Sen, World Scientific, Singapur, 2002, pp. 831-870.

parr

6.- “Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory”.

Xavier Fradera, Jordi Poater, Sílvia Simon, Miquel Duran, and Miquel Solà

Theoretical Chemistry Accounts 2002, 108, 214-224.

DA

5.- “The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory”.

Jordi Poater, Miquel Solà, Miquel Duran, and Xavier Fradera

Theoretical Chemistry Accounts 2002, 107, 362-371.

CISD

4.- “Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions”.

Jordi Poater, Miquel Solà, Miquel Duran, and Juvencio Robles

Physical Chemistry Chemical Physics 2002, 4, 722-731.

Juvencio

2001

3.- “Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques”.

Jordi Poater, Miquel Duran, and Miquel Solà

Journal of Computational Chemistry 2001, 22, 1666-1678.

B3LYP

2.- “Effects of solvation on the pairing of electrons in a series of simple molecules and in the Menshutkin reaction”.

Jordi Poater, Miquel Solà, Miquel Duran, and Xavier Fradera

Journal of Physical Chemistry A 2001, 105, 6249-6257.

solvation

1.- “New insights in chemical reactivity by means of electron pairing analysis”.

Jordi Poater, Miquel Solà, Miquel Duran, and Xavier Fradera

Journal of Physical Chemistry A 2001, 105, 2052-2063.

Journal of Physical Chemistry A 2002, 106, 4794 (Erratum).

reactivity

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