Publications

 SUBMITTED PUBLICATIONS:

Tomás-Loba, A.; Manieri, E.; González-Terán, B.; Mora, A.; Leiva-Vega, L.; Santamans, A. M.; Rodríguez, E.; Feixas, F.; López, J. A.; Caballero, B.; Trakala, M.; Blanco, O.; Torres, J. L.; Roche-Molina, M.; Bernal, J. A.; Saavedra, D. M.; Ruiz-Cabello, J.; Brava-Sicilia, J.; Vázquez, J.; Marcos, M.; Malumbres, M.; Osuna, S.; Sabio, G. (submitted for publication) 2018

FULL LIST OF PUBLICATIONS

39. El Bakouri, O.; Postils, V.; Garcia-Borràs, M.; Duran, M.; Luis, J. M.; Calvello, S.; Soncini, A.; Matito, E.*; Feixas, F.*; Solà, M.* “Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character” Chem.- Eur. J. 2018 (accepted for publication)

38. Serrano-Hervás, E.; Casadevall, G.; Garcia-Borràs, M.; Feixas, F.*; Osuna, S.* “Epoxide Hydrolase conformational heterogeneity for the resolution of bulky epoxide substrates” Chem.- Eur. J. 2018 (accepted for publication)

37. López-Andarias, J.; Mejías, S. H.; Sakurai, T.; Matsuda, W.; Seki, S.; Feixas, F.; Osuna, S.; Atienza, C.; Martín, N.; Cortajarena, A. “Toward Bioelectronic Nanomaterials: Photoconductivity in Protein–Porphyrin Hybrids Wrapped around SWCNT“, Adv. Funct. Mater. 2018 (accepted for publication) Online Version

36.  Jorner, K.; Dreos, A.; Emanuelsson, R.; El Bakouri, O.; Fdez-Galván, I.; Börjensson, K.;  Feixas, F.*; Lindth, R.*; Zietz, B.*; Moth-Poulsen, K.; Ottosson, H. “Unraveling factors leading to efficient norbornadiene–quadricyclane molecular solar-thermal energy storage systems“, J. Mater. Chem. A2017, 5, 12369 Online Version

35. Rodriguez-Mayorga, M.; Ramos-Cordoba, E.; Feixas, F., Matito, E. “Electron correlation effects in third-order densities“, Phys. Chem. Chem. Phys.2017, 19, 4522 Online Version

34. El Bakouri, O.; Poater, J.; Duran, M.; Feixas, F., Solà, M. “Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons“, Theor. Chem. Acc.2016, 135, 205 (Festschrift in honour of A. Vela) Online Version

33.  Jorner, K.; Feixas, F.; Ayub, R.; Lindh, R., Solà, M.. Ottosson, H.;”Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird-Aromatic [10]Annulenyl Dicationic Rings, Chem.- Eur. J.2016, 22, 2793 Online Version

32.  El Bakouri, O.; Poater, J.; Duran, M.; Feixas, F., Solà, M. “Octahedral Aromaticity in 2S+1A1g X6q Clusters (X = Li-C and Be-Si, S = 0-3, and q = -2-+4)Phys. Chem. Chem. Phys.2016, 18, 11700 (This article is part of the themed collection: Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure) Online Version

31.  Miao, Y.‡*; Feixas, F.‡*; Eun, C.‡*; McCammon, J.A. “Accelerated Molecular Dynamics Simulations of Protein Folding, J. Comp. Chem.2015, 30, 1536, Special Issue: Advanced Sampling for Molecular Simulations (‡ These authors have equally contributed to this work) Online Version

30.  Feixas, F.; Matito, E.; Poater, J.; Solà, M. “Quantifying aromaticity with electron delocalization measures, Chem. Soc. Rev.2015, 44, 6434

29.  Beltran-Alvarez, P.; Feixas, F.‡; Osuna, S.‡; Díaz-Hernández, R.; Brugada, R.; Pagans, S.;  Interplay between R513 methylation and S516 phosphorylation of the cardiac voltage-gated sodium channel, Amino Acids2015, 47, 429 (‡ These authors have equally contributed to this work )

28. Kim, M.O.‡*; Feng, X.‡; Feixas, F.‡*, Zhu, W.; Lindert, S.; Bogue, S.; Sinko, W.; de Oliveira, C. A. F.; Rao, G.; Oldfield, E.*; McCammon, J. A. A Molecular Dynamics Investigation of Mycobacterium tuberculosis Prenyl Synthases: Conformational Flexibility, and Implications for Computer-Aided Drug DiscoveryChem. Biol. Drug. Des.2015, 85, 756 (‡ These authors have equally contributed to this work)

27. Feixas F.; Poater J.; Matito E.; Solà M. Aromaticity of Organic and Inorganic Heterocycles, inStructure, Bonding and Reactivity of Heterocyclic compounds Edited by Frank De Proft. Topics on Heterocyclic chemistry 38, 129-160. (2014) doi:10.1016/j.comptc.2014.09.030

26. Feixas, F.; Rodríguez-Mayorga, M.; Matito, E.; Solà, M. Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices. Comput. Theoret. Chem. (2014), http://dx.doi.org/10.1016/j.comptc.2014.09.030 (Accepted for publication)

25. Feixas, F., Solà, M., Barroso, J. M., Ugalde, J. M., Matito, E.; New Approximations to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices. J. Chem. Theory Comput. 10, 3055  2014

24. Sinko, W., Wang, Y., Zhu, W., Zhang, Y., Feixas, F., Cox, C., Mitchell, D. A., Oldfield, E., McCammon, J.A.; Undecaprenyl Diphosphate Synthase Inhibitors: Antibacterial Drug Leads. J. Med. Chem., 57, 5693, 2014

23. Feixas, F., Lindert, S., Sinko, W., McCammon, J.A.; Exploring the Role of Receptor Flexibility in Structure-Based Drug Discovery. Biophysical Chemistry 186, 31, 2014

22. Feixas, F., Matito, E., Poater, J., Solà, M.; Metalloaromaticity, WIREs Comp. Mol. Sci 3, 105 2013

 21. Poater, J., Feixas, F., Bickelhaupt, F.M, Solà, M.; All-Metal Aromatic Clusters M42- (M=B, Al, and Ga). Are π-electron distortive or not? Phys. Chem. Chem. Phys 13, 20673 2011 Special issue on “Electron Delocalization”

20. Feixas F., Vandenbussche J., Bultinck P., Matito E., Solà M.; Electron Delocalization and Aromaticity in Low-Lying Excited States of Archetypal Organic Compounds. Phys. Chem. Chem. Phys 13, 20690, 2011 Special issue on “Electron Delocalization”

19. Feixas F., Matito E., Poater J., Solà M.; Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures. J. Phys. Chem. A 115, 13104, 2011 special issue: Richard F. W. Bader Festschrift.

 18. Leyva, V.; Corral, I.; Feixas, F.; Migani, A; Blancafort, Ll.; González-Vázquez, J.; González, L.; Non-Adiabatic Quantum-Classical Dynamics of the Excited State Hydrogen Transfer in Ortho-Nitrobenzaldehid. Phys. Chem. Chem. Phys. 13, 14685, 2011

17. Foroutan-Nejad, C.; Shahbazian, S.; Feixas, F.; Rashidi-Ranjbar, P.; Solà, M.; A Dissected Ring Current Model for Assessing Magnetic Aromaticity: A General Approach for Both Organic and Inorganic Rings. J. Comp. Chem. 32, 2422, 2011

16. Migani, A.; Leyva, V.; Feixas, F.; Schmierer, T.; Gilch, P.; Corral, I.; González, L.; Blancafort, Ll.; Ultrafast Irreversible Phototautomerization of ortho-Nitrobenzaldehid through a Conical Intersection Triangle and Cascade. Chem. Comm. 47, 6383, 2011

15. Feixas F., Matito E., Duran M., Poater J., Solà M.; Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character. Theor. Chem. Acc. 128, 419, 2011 in the Special Issue devoted to Theoretical Chemistry in Spain.

 14. Feixas F., Matito E., Duran M., Solà M., Silvi B.; Electron Localization Function at the Correlated Level: A Natural Orbital Formulation. J. Chem. Theory Comput. 6, 2736, 2010

13. Feixas, F.; Matito, E.; Solà, M.; Poater, J.; Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of the Hückel’s [4n+2] Rule. Phys. Chem. Chem. Phys. 12, 7126-7137, 2010

 12. Feixas, F.; Ponec, R.; Fiser, J.; Schröder, D.; Roithová, J.; Price, S.D.; Bonding analysis of the [C2O4]2+ intermediate formed in the reaction of CO2+ with neutral CO2. J. Phys. Chem. A 113, 6681-6688, 2010

11. Solà, M.; Feixas, F.; Jiménez-Halla, J.O.C.; Matito, E.; Poater, J.; A Critical Assessmen of the Performance of Magnetic and Electronic Indices of Aromaticity. Symmetry 2, 1156-1179, 2010

10. Feixas, F.; Jiménez-Halla, J.O.C.; Matito, E.; Poater, J.; Solà M.; A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity. J. Chem. Theor Comput. 6, 1118-1130, 2010

 9. Ponec, R.; Feixas, F.; Peculiarities of Multiple Cr-Cr Bonding. Insights from the analysis of Domain-Averaged Fermi Holes. J. Phys. Chem. A 113, 8394-8400, 2009

8. Feixas, F.; Solà, M.; Swart, M.; Chemical bonding and aromaticity in metalloporphyrins. Can. J. Chem 87, 1063-1073, 2009 in the Special Issue dedicated to Professor T. Ziegler

7. Ponec, R.; Feixas, F.; Domain Averaged Fermi Hole Analysis for Open-shell systems. J. Phys. Chem. A 113, 5773-5779, 2009

6. Feixas, F.; Matito, E.; Poater, J.; Solà M.; Analysis of Hückel’s [4n+2] Rule Through Electronic delocalization measures. J. Phys. Chem. A 112 13231-13238, 2008 special issue: Sason Shaik Festschrift.

5. Leyva, V.; Corral, I.; Schmierer, T.; Heinz, B.; Feixas, F.; Migani, A.; Blancafort, Ll.; Gilch, P.; González, L.; Electronic States of o-Nitrobenzaldehide: A Combined Experimental and Theoretical Study. J.Phys. Chem. A 112, 5046, 2008

4. Feixas, F.; Matito, E.; Poater, J.; Solà, M.; On the Performance of Some Aromaticity Indices: A Critical Assessment Using a Test Set. J. Comput. Chem. 29, 1543-1554, 2008

3. Feixas, F.; Jiménez-Halla, J.O.C..; Matito, E.; Poater, J.; Solà, M.; Is the aromaticity of the benzene ring in the (η6-C6H6)Cr(CO)3 complex larger than that of the isolated benzene molecule?. Pol J. Chem. 81, 783-797, 2007

2. Matito, E.; Feixas, F.; Solà, M.; Electron Delocalization and Aromaticity Measures within the Hückel Molecular Orbital Method. J. Mol. Struct. (THEOCHEM) 811, 3-11, 2007

 1. Feixas, F.; Matito, E.; Poater, J.; Solà, M.; Aromaticity of Distorted Benzene Rings. Exploring the Validity of Different Indicators of Aromaticity. J. Phys. Chem. A 111, 4513-4521, 2007

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