Goar Sánchez, Ph.D.

National Service Programme Manager

Computational Scientist

PhD. Computational and Theoretical Chemistry, Universidad Autónoma de Madrid

BSc. Chemistry, Universidad Autónoma de Madrid

+353 1 529 1047

goar.sanchez@ichec.ie

HPC Hub Dublin

@goar_sanchez

Education

Goar obtained his BSc in Chemistry at the Universidad Autónoma de Madrid (UAM) in 2004. After that he did his DEA (MSc equivalent) in computational and theoretical chemistry studying charged carbon clusters and fullerenes (UAM). In 2010 he obtained his PhD in Computational and Theoretical Chemistry in the field of spectroscopy of lanthanides doped in ionic solids.

Professional Experience

During 2011-2016, Goar completed several postdoctoral research positions

Institute of Medicinal Chemistry (IQM-CSIC), Madrid, Spain (2011-12)
Institute of Organic Chemistry and Biochemistry (IOCHB), Prague, Czech Republic (2012-13),
University College Dublin funded by Human Frontier Science Program (HFSP) at the School of Physics (2013-2015) and School of Chemistry (2015-2016)

Expertise

Goar is an expert in computational chemistry focused on non-covalent interactions, NMR and aromaticity descriptors, electron density based tools and modelling organic reactions. Recently is has been also working on protein-protein and protein-ligand interactions using molecular dynamics, docking and homology modelling. He is currently collaborating with several both national (UCD, TCD, ITT ) and international (IQM-CSIC, UAM) groups. He is author and co-author of more than 100 publications.

HPC Activities

Goar is the National Service Programme Manager at ICHEC and EuroCC Academic Flagship Leader. He is in charge of liase with the scientific community and engage users to improve the performance of the support towards the researchers. He is also in charge of the management of DECI (Tier-1) program in ICHEC and involved in training activities in ICHEC. Currently, he is also involved in quantum computing projects as scientific advisor.

Interests

He is very passionate about Origami, loves reading (Terry Pratchett, Greek and Roman history, sci-fi, etc), paints WH40k models and is responsible of about 90% of the noise in Dublin office (some would argue 95%).

Goar joined ICHEC in October 2016

Publications

[104] N. Collins, G. Sánchez-Sanz and P. Evans,. Conversions of sulfone-containing vinyl azides to vinyl triazoles and enamides .Tetrahedron , in press. 2021 .

[103] I. Alkorta, J. Elguero C. Trujillo, and G. Sánchez-Sanz. Interaction between Trinuclear Regium Complexes of Pyrazolate and anions, a computational study. Int. J. Mol Sci., 2020, 21, 8036.

[102] N. Collins, R. Connon, G. Sánchez-Sanz, and P. Evans. Isomerisation of vinyl sulfones for the stereoselective synthesis of vinyl azides. Eur. J. Org. Chem., 2020. 39, 6228.(Cover Article)

[101] G. Sánchez-Sanz , C. Trujillo, J. Elguero, and I. Alkorta. Rivalry between regium and hydrogen bonds established within diatomic coinage molecules and Lewis acids/bases . ChemPhysChem., 2020, 21, 2557. 39, 6228.

[100] C. Trujillo, G. Sánchez-Sanz , J. Elguero, and I. Alkorta. The Lewis Acidities of Gold(I) and Gold(III): A Theoretical Study of Complexes of AuCl and AuCl₃ . Struct. Chem. , 2020 , 31, 1909.

[99] W. Walther, D. Althagafi, D. Curran, C. Obeirne, C. McCarthy, I. Ott, U. Basu, B. Buttner, A. Steriner-Kock, H. Muller-Bunz, G. Sánchez-Sanz , X. Zhu, and M. Tacke. In vitro and in vivo investigations into the carbene gold anticancer drug candidates NHC*-Au-SCSNMe2 and NHC*-Au-S-GLUC against advanced prostate cancer PC3 . Anti-Cancer Drugs , 2020 , 31, 672.

[98] I. Alkorta, J. Elguero, G. Sánchez-Sanz, and C. Trujillo. Regium Bonds between Silver(I) Pyrazolates Dinuclear Complexes and Lewis Bases (N₂, OH₂, NCH, SH₂, NH₃, PH₃, CO and CNH). Crystals, 2020, 10, 137.

[97] I. Iribarren, G. Sánchez-Sanz, and C. Trujillo. Halogen Bond Interactions in Halogen-Bonding Receptors for Anion Recognition. Molecules, 2020, 25, 798.

[96] V. Previtali, G. Sánchez-Sanz, and C. Trujillo. Theoretical investigation of cyano-chalcogen dimers and their importance in molecular recognition. ChemPhysChem. (Cover Article), 2019, 20, 3186.

[95] G. Sánchez-Sanz, I. Alkorta, J. Elguero, and C. Trujillo. Sequestration of CO₂ by Phosphatrane Molecules. ChemPhysChem., 2019, 20, 3195

[94] C. Trujillo, I. Rozas, I. Alkorta, J. Elguero, and G. Sánchez-Sanz. Modulating Intramolecular Chalcogen Bonds in Aromatic (thio)(seleno)phene-Based derivatives. Phys. Chem. Chem. Phys., 2019, 21, 23645.

[93] G. Sánchez-Sanz. Introduction to “Intramolecular Hydrogen Bonding 2018”. Molecules, (Editorial) 2019, 24, 2858.

[92] G. Sánchez-Sanz, C. Trujillo, I. Alkorta, and J. Elguero. Understanding regium bonds and their competition with hydrogen bonds in Au₂:HX complexes. ChemPhysChem., (Cover Article) 2019, 20, 1572.

[91] G. Sánchez-Sanz and C. Trujillo. Cyclohexane-based Scaffold Molecules Acting as Anion Transport, Anionophores, via Non-Covalent Interactions. J. Chem. Inf. Model., 2019, 59, 2212

[90] C. Trujillo, A. Flood, G. Sánchez-Sanz, B. Twamley, and I. Rozas. Planarity or No-Planarity: Modulating Guanidine Derivatives as 2-Adrenoceptors Ligands. J. Chem. Inf. Model., 2019, 59, 2479.

[89] C. Trujillo, I. Alkorta, J. Elguero, G. Sánchez-Sanz. Cooperative Effects Weak Interactions: Enhancement of Tetrel Bonds by Intramolecular Hydrogen Bonds. Molecules, 2019, 24, 308

[88] I. Alkorta, C. Trujillo, G. Sánchez-Sanz, J. Elguero. Solvent and Substituent Effects on the Phosphine + CO₂ Reaction. Inorganics, 2018, 6, 110.

[87] D. Curran, O. Dada, H. Muller-Bunz, M. Rothemund, G. Sánchez-Sanz, R. Schobert X. Zhu, M. Tacke. Synthesis and Cytotoxicity Studies of Novel NHC*-Gold(I) Complexes Derived from Lepidiline A. Molecules, 2018, 23, 2031.

[86 ] O. Dada, G. Sánchez-Sanz, M. Tacke, X. Zhu. Synthesis and anticancer activity of novel NHC-gold(I)-sugar complexes. Tet. Lett., 2018, 59, 2904.

[85] R. O. Mc Court, F. Dénés, G. Sánchez-Sanz, E. M. Scanlan, Rapid Access to Thiolactone Derivatives through Radical-Mediated Acyl Thiol–Ene and Acyl Thiol–Yne Cyclization. Org. Lett. 2018, 20, 2948.

[84] G. Sánchez-Sanz^†, D. Crowe, A. Nicholson, A. Fleming, E. Carey, F. Kelleher, Conformational studies of Gram-negative bacterial quorum sensing acyl homoserine lactone (AHL) molecules: the importance of the n→pi* interaction. Biophys. Chem. 2018, 238, 16.

[83] G. Sánchez-Sanz^†, C. Trujillo, Improvement of Anion Transport Systems by Modulation of Chalcogen Interactions: The influence of solvent. J. Phys. Chem. A Phys., 2018, 122, 1369.

[82] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Enhancing Intramolecular Chalcogen Interactions in 1-Hydroxy-8-YH-Naphthalenes Derivatives. J. Phys. Chem. A Phys., 2017, 121, 8995.

[81] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Modulation of intramolecular lone pair-hole interactions in [X.X.X] phosphatranes by Lewis acids. Phys. Chem. Chem. Phys., 2017, 19, 20647.

[80] A. Flood, C. Trujillo, G. Sánchez-Sanz , B. Kelly, B. Twamley, C. Muguruza, L. F. Callado, and I. Rozas. Thiophene/Thiazole-Benzene Replacement on Guanidine Derivatives Targeting 2-Adrenoceptors. Eur. J. Med. Chem., 2017 , 138, 38.

[79] D. Crowe, A. Nicholson, A. Fleming, E. Carey G. Sánchez-Sanz , and F. Kelleher. Conformational studies of Gram-negative bacterial quorum sensing 3-oxo N-acyl homoserine lactone molecules. Bioorg. Med. Chem., 2017, 25, 4285.

[78] C. Trujillo, G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. An insight on the aromatic changes in closed shell icosagen, tetrel and pnictogen phenalenyl derivatives. Struct. Chem., 2017, 28, 345.

[77] J. E. Del Bene, I. Alkorta, J. Elguero, and G. Sánchez-Sanz^†. Lone-Pair Hole on P:PN Pnicogen Bonds Assisted by Halogen Bond. J. Phys. Chem. A, 2017, 121, 1362.

[76] G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. Theoretical study of intramolecular interactions in peri-substituted naphthalenes: chalcogen and hydrogen bonds. Molecules, 2017, 22, 227.

[75] W. Walther, O. Dada, C. O’Beirne, I. Ott, G. Sánchez-Sanz , C. Werber, X. Zhu, and M. Tackle. In Vitro and In Vivo Investigations into the Carbene Gold Chloride and Thioglucoside Anticancer Drug Candidates NHC-AuCl and NHC-AuSR. Lett. Drug Des. Discov., 2017, 14, 125.

[74] A. Molloy, G. Sánchez-Sanz^†, and D. G. Gilheany. PP-Rotation, P-inversion and metathesis in diphosphines studied by DFT calculations: comments on some literature conflicts. Inorganics , 2016, 4, 36.

[73] D. Quiñonero, A. Bauzá, G. Sánchez-Sanz^† , C. Trujillo, I. Alkorta, and J. Elguero. Weak interactions in nitryl halide heterodimers. New J. Chem. , 2016, 40, 9060.

[72] G. Sánchez-Sanz^† , B. Tywoniuk, D. Matallanas, D. Romano, L. Nguyen, B. Khodolenko, E. Rosta, W. Kolch, and N.-V. Buchete. SARAH Domain-mediated MST2-RASSF Dimeric Interactions. PLoS Comput. Bio., 2016, 12.

[71] G. Sánchez-Sanz^†, D. Matallanas, L. Nguyen, B. Khodolenko, E. Rosta,W. Kolch, and N.-V. Buchete. MST2-RASSF Protein-protein Interactions through SARAH domains. Brief. Bioinform., 2016, 17, 593.

[70] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Structure, binding energy and chiral discrimination in oxathiirane homodimers. Comput. Theor. Chem., 2016, 1090, 171.

[69] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Competition between intramolecular hydrogen and pnictogen bonds in protonated systems. Theor. Chem. Acc., 2016, 135, 140.

[68] G. Sánchez-Sanz^† , C. Trujillo, I. Alkorta, and J. Elguero. Aromatic changes in phenalenyl derivatives by central carbon replacement. Tetrahedron , 2016, 72, 4690.

[67] G. Sánchez-Sanz^† , C. Trujillo, I. Alkorta, and J. Elguero. Modulating Intramolecular Pnicogen Interactions: P···N in Naphthalene Derivatives. Phys. Chem. Chem. Phys., 2016, 18, 9148.

[66] A. Crowe, G. Sánchez-Sanz , B. Tywoniuk, D. Shields, and N.-V. Buchete. Coarse Master Equation-Based Analysis of N-Methylation and Temperature Effects on the Dynamics of Cyclic Peptides. Biophys. J., 2016, 110, 379a.

[65] C. Trujillo and G. Sánchez-Sanz^†. Study of the pi - Stacking Interactions and Aromaticity in Polycyclic Aromatic Hydrocarbons and DNA/RNA Bases Complexes. ChemPhysChem., 2016, 17, 395.

[64] C. Trujillo, G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. Halogen, Chalcogen and Pnictogen Interactions in (XNO₂)₂ (X=F, Cl, Br, I) Homodimers. New J. Chem., 2015, 39, 6791.

[63] C. Trujillo, G. Sánchez-Sanz , I. Alkorta, and J. Elguero. Computational study of proton transfer in 3-hydroxypyrazole tautomers assisted by water. ChemPhysChem., 2015, 16, 2140.

[62] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and I. Rozas. Influence of fluoro and cyano substituents in the aromatic and anti-aromatic characteristics of cyclooctatetraene. Phys. Chem. Chem. Phys., 2015, 17, 14961.

[61] G. Sánchez-Sanz^†. Aromatic behaviour of benzene and naphthalene upon pnictogen substitution. Tetrahedron, 2015, 71, 826.

[60] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Theoretical study of cyanophosphines:Pnicogen vs. dipole-dipole interactions. Comput. Theor. Chem., 2015, 1053, 305.

[59] R. Aggarwal, V. Kumar, G. Singh, D. Sanz, R. M. Clamunt, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. An NMR and Computational Study of Azolo[a]pyrimidines with Special Enphasis on Pyrazolo[1,5-a]pyrimidines. J. Heterocycl. Chem., 2015 , 52, 336.

[58] C. Trujillo, G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. A computational study of 3-azonia-, 3-phosphonia- and 3-arsoniaspiro[2,2]pentanes and related three-membered heterocycles. ChemPhysChem., 2014 , 15, 3493.

[57] M. Marín-Luna, G. Sánchez-Sanz , P. O’Sullivan, and I. Rozas. Guanidine complexes of Platinum: a theoretical study. J.Phys. Chem. A , 2014 , 118, 5540.

[56] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Intramolecular pnicogen interactions in phosphorus and arsenic analogues of proton sponges. Phys. Chem. Chem. Phys., 2014 , 16, 15900.

[55] C. Trujillo, G. Sánchez-Sanz, I. Karpaviciene, U. Jahn, I. Cikotiene, and L. Rulisek. Divergent Pathways and Competitive Mechanisms of Metathesis Reactions between 3-Arylprop-2-inyl esters and Aldehydes: An Experimental and Theoretical Study. Chem. Eur. J., 2014 , 20, 10360.

[54] I. Alkorta, G. Sánchez-Sanz, J. Elguero, and Del Bene, J.E. Pnicogen Bonds between X=PH₃ (X = O, S, NH, CH₂) and Phosphorus and Nitrogen Bases. J. Phys. Chem. A, 2014, 118, 1527–1537.

[53] A. J. Salkeld, M. F. Reid, J-P. R.Wells, G. Sánchez-Sanz, L. Seijo, and Z. Barandiarán. Effective-Hamiltonian parameters for ab initio energy-level calculations of SrCl₂:Yb²⁺ and CsCaBr₃:Yb²⁺. J. Phys. Condensed Matter , 2013, 25, 415504.

[52] F. Blanco, B. Kelly, G. Sánchez-Sanz, C. Trujillo, I.Alkorta, J. Elguero, and I. Rozas. Non covalent interactions: complexes of Guanidinium and DNA and RNA nucleobases. J. Phys. Chem. B, 2013, 117, 11608.

[51] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, J. Elguero, and M. Solimannejad. Orthogonal interactions between nitryl derivatives and electron donors: Pnictogen bonds. Phys. Chem. Chem. Phys., 2013, 15, 14310.

[50] G. Sánchez-Sanz^†, C. Trujillo, I. Rozas, and J. Elguero. A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C=C-C fragment. Tetrahedron , 2013, 69, 7333.

[49] D. Sanz, R. M. Claramunt, F. Mathey, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Intermolecular spin-spin coupling constants between 31P atoms. C. R. Chim., (Cover Article) 2013, 16, 937.

[48] C. Trujillo, G. Sánchez-Sanz, I. Alkorta, J. Elguero, O. Mó, and M. Yáñez. Resonance assisted hydrogen bonds in open-chain and cyclic structures of malonaldehyde enol: A theoretical study. J. Mol. Struct., 2013, 108, 138.

[47] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Phosphorous as a Simultaneous Electron-Pair Acceptor in Intermolecular P· · ·N Pnicogen Bonds and an Electron-Pair Donor to Lewis Acids. J. Phys. Chem. A, 2013, 117, 3133.

[46] G. Sánchez-Sanz^†, I. Alkorta, C. Trujillo, and J. Elguero. Intramolecular Pnicogen Interactions in PHF-(CH₂)_n-PHF (n =2-6) systems. ChemPhysChem., 2013, 14, 1656.

[45] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz , and J. Elguero. Ab Initio Study of Cooperative Effects in Complexes X:HBO:Z with X, Z = LiH, HNC, HF, HCN, HCl, ClF, and HBO: Structures, Binding Energies, and Spin-Spin Coupling Constants across Intermolecular Bonds. Z. Phys. Chem., 2013, 227, 821.

[44] I. Rozas, G. Sánchez-Sanz, I. Alkorta, and J. Elguero. Solvent effects on guanidinium-anion interactions and guanidinium Y-aromaticity. J. Phys. Org. Chem., (Cover Article) 2013, 26, 378.

[43] I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Linear Free Energy Relationships in Halogen Bonds. Crys. Eng. Comm., 2013, 15, 3178.

[42] C. Trujillo, G. Sánchez-Sanz, I. Alkorta, and J. Elguero. A theoretical investigation of the mechanism of formation of the green fluorescent protein (GFP) from a peptide using a simplified model. Struct. Chem., 2013, 24, 1145.

[41] I. Alkorta, G. Sánchez-Sanz, J. Elguero, and Del Bene, J.E. Exploring (NFH₂)₂, (H₂FP:NFH₂), and (PFH₂)₂ Potential Surfaces: Hydrogen Bonds or Pnicogen Bonds? J. Phys. Chem. A, 2013, 117, 183.

[40] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Interplay of F-H···F Hydrogen Bonds and P···N Pnicogen Bonds. J. Phys. Chem. A, 2012, 116, 9205.

[39] I. Alkorta, G. Sánchez-Sanz, J. Elguero, and Del Bene, J.E. Influence of the Hydrogen Bonds on the P···P Pnicogen Bond. J. Chem. Theory Comp., 2012, 8, 2320.

[38] B. Kelly, G. Sánchez-Sanz, F. Blanco, and I. Rozas. Cation-pi vs. pi-pi interactions: complexes of 2-pyridinylguanidinium derivatives and aromatic systems. Comput. Theor. Chem., 2012, 998, 64.

[37] C. Trujillo, G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. Thermodynamic and hydrogen-bond basicity of phosphine oxides: Effect of the ring strain. Comput. Theor. Chem., 2012, 994, 81.

[36] I. Alkorta, G. Sánchez-Sanz, C. Trujillo, J. Elguero, and R. M. Claramunt. A theoretical study of the parent NH-benzazoles (benzimidazoles, indazoles and benzotriazoles): geometries, energies, acidity and basicity, NMR properties and molecular electrostatic potentials. ARKIVOC, 2012, 2, 85.

[35] G. Sánchez-Sanz^†, I. Alkorta, J. Elguero, M. Yañez, and O. Mó. Strong interactions between copper halides and unsaturated systems: new metallocycles? or the importance of deformation. Phys. Chem. Chem. Phys., 2012, 14, 11468.

[34] G. Sánchez-Sanz^†, I. Alkorta, C. Trujillo, and J. Elguero. A theoretical NMR study of the structure of benzynes and some of their carbocyclic heterocyclic analogs. Tetrahedron, (Cover Article) 2012, 68, 6458.

[33] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Weak interactions between hipohalous acids and dimethylchalcogens. Phys. Chem. Chem. Phys., 2012, 14, 9880.

[32] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Homo- and Heterochiral Dimers (PHFX)₂ X= Cl, CN, CH3, NC: To What Extent Do They Differ? Chem. Phys. Lett., 2012, 538, 14.

[31] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Variation of Structures and Binding Energies of Binary Complexes with HBO. Chem. Phys. Lett., 2012, 538, 5.

[30] M. Solimannejad, V. Ramezani, C. Trujillo, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Competition and interplay between sigma-hole and pi-hole interactions: A computational study of 1:1 and 1:2 complexes of nitryl halides with ammonia. J. Phys. Chem. A, 2012, 116, 5199.

[29] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Electron density shift of non-bonding intramolecular interactions. Comput. Theor. Chem., 2012, 991, 124.

[28] I. Alkorta, L. M. Azofra, G. Sánchez-Sanz, and J. Elguero. A theoretical study of six-membered rings containing the -N=S-S=N- motif. Struct. Chem., 2012, 23, 1245.

[27] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Structures, Binding Energies, and Spin-Spin Coupling Constants of Geometric Isomers of Pnicogen Homodimers (PHFX)₂ X= F, Cl, CN, CH₃, NC. J. Phys. Chem. A, 2012, 116, 3056.

[26] P. López-Tarifa, G. Sánchez-Sanz^†, I. Alkorta, J. Elguero, D. Sanz, A. Perona, and R. M. Claramunt. The tautomeric structure of 3,3’-azopyrazole [(E)-1,2-di(H-pyrazol-3-yl)diazene]]: the combined use of NMR and electronic spectroscopies with DFT theoretical calculations. J. Mol. Struct., 2012, 1015, 138.

[25] I. Alkorta, G. Sánchez-Sanz, J. Elguero, and Del Bene, J.E. FCl:PCX Complexes: Old and New Types of Halogen Bonds. J.Phys. Chem. A, 2012, 116, 2300.

[24] I. Alkorta, G. Sánchez-Sanz, C. Trujillo, L. M. Azofra, and J. Elguero. A Theoretical Reappraisal of the Cyclol Hypothesis. Struct. Chem., 2012, 23, 873.

[23] M. Solimannejad, M. Gharabaghi, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. A Theoretical study of 1:1 and 1:2 Complexes of Acetylene with Nitrosyl Hydride. Struct. Chem., 2012, 23, 847.

[22] G. Sánchez-Sanz^†, C. Trujillo, I. Alkorta, and J. Elguero. Intermolecular Weak Interactions in HTeXH dimers (X = O, S, Se,Te): hydrogen bonds,chalcogen-chalcogen contacts and chiral discrimination. ChemPhysChem., 2012, 13, 496.

[21] D. Sanz, R. M. Claramunt, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. The structure of the Glibenclamide in solid state. Magn. Reson. Chem., 2012, 50, 246.

[20] N. Fresno, R. Pérez, M. L. Jimeno, I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Multinuclear NMR characterization of cyanuric fluoride (2,4,5-1,3,5-triazine). J. Heterocycl. Chem., 2012, 49, 1257.

[19] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H₂XP:NXH₂ (X= H, CH₃, NH₂, OH, F, Cl). J. Phys. Chem. A, 2011, 115, 13724.

[18] G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. Theoretical study of the HXYH dimers (X,Y=O,S,Se). Hydrogen bonding and chalcogen-chalcogen interactions. Mol. Phys. , 2011, 109, 2543.

[17] Del Bene, J.E., I. Alkorta, G. Sánchez-Sanz, and J. Elguero. ³¹P-³¹P Spin-spin Coupling Constants for Pnicogen Homodimers. Chem. Phys. Lett., 2011, 512, 184.

[16] G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. A theoretical study of the conformation of 2,2-bifuran,2,2-bithiophene, 2,2-bitellurophene and mixed derivates: chalcogen-chalcogen interactions or dipole-dipole effects. Comput. Theor. Chem., 2011, 947, 37.

[15] G. Sánchez-Sanz^†, I. Alkorta, and J. Elguero. Isomerization barriers in bis(4H-thiopyran) and in bithioxanthenes. Tetrahedron, 2011, 67, 7316–7320.

[14] C. Trujillo, G. Sánchez-Sanz, I. Alkorta, and J. Elguero. Simultaneous Interactions of Anions and Cations with Cyclohexane and Adamantane: Aliphatic Cyclic Hydrocarbons as Charge Insulators. J. Phys. Chem. A, 2011, 115, 13124–13132.

[13] G. Sánchez-Sanz^†, S. Díaz-Tendero, M. Alcamí, and F. Martín. Theoretical study of the stability of small triply charged carbon clusters C³⁺_n (n=3-12). Int. J. Mass Spect., 2011 , 299, 20–26.

[12] G. Sánchez-Sanz^†, L. Seijo, and Z. Barandiarán. Electronic spectra of Yb²⁺-doped SrCl₂. J. Chem. Phys., 2010, 133, 114506.

[11] G. Sánchez-Sanz^†, Z. Barandiarán, and L. Seijo. Energy level shifts in two-step spin-orbit coupling ab initio calculations. Chem. Phys. Lett., 2010, 498, 226–228.

[10] G. Sánchez-Sanz^†, L. Seijo, and Z. Barandiarán. Yb²⁺-doped SrCl₂ Electronic structure of impurity states and impurity trapped excitons. J. Chem. Phys., 2010, 133, 114509.

[9] G. Sánchez-Sanz^†, L. Seijo, and Z. Barandiarán. Energy shift of the 4f¹³6s¹ excited states of Yb²⁺ from gas phase to CsCaBr₃ solid. Spectrosc. Lett., 2010, 43, 393–399.

[8] G. Sánchez-Sanz^† , L. Seijo, and Z. Barandiarán. Spin-forbidden and spin-enabled 4f14 !4f135d1 transitions of Yb²⁺-doped CsCaBr₃. J. Chem. Phys., 2009, 131, 024505.

[7] G. Sánchez-Sanz^†, L. Seijo, and Z. Barandiarán. Energy Gaps in the 4f¹³5d¹ Manifolds and Multiple Spontaneous Emissions in Yb²⁺-doped CsCaBr₃. J. Phys. Chem. A, 2009, 113, 12591–12598.

[6] M. Alcamí, G. Sánchez, S. Díaz-Tendero, Y. Wang, and F. Martín. Structural patterns in fullerenes showing adjacent pentagons: C₂₀ to C₇₀. J. Nanosci. Nanotech., 2007, 7, 1329–1338.

[5] H. Zetergren, G. Sánchez, S. Díaz-Tendero, M. Alcamí, and F. Martín. Theoretical study of the stability of multiply charged C₇₀ fullerenes. J. Chem. Phys., 2007, 127, 104308.

[4] S. Díaz-Tendero, G. Sánchez, P.-A. Hervieux, M. Alcamí, and F. Martín. Ionization potentials, dissociation energies and statistical fragmentation of neutral and positively charged small carbon clusters. Braz. J. Phys., 2006, 36, 529–533.

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[1] G. Sánchez^†, S. Díaz-Tendero, M. Alcamí, and F. Martín. Size dependence of ionization potentials and dissociation energies of neutral, singly and doubly charged C_n fullerenes from n=20-70. Chem. Phys. Lett., 2005, 416, 14–17.