131. - "Guanidine-based α2-adrenoceptor ligands: Towards selective antagonist activity”, D. H. O’Donovan, C. Muguruza, L. F. Callado, I. Rozas. Eur. J. Med. Chem., 242-254, 82 (2014)

130. -  "Guanidinium-based derivatives: searching for new kinase inhibitors”, E. Diez-Cecilia, B. Kelly, C. Perez, D. M. Zisterer, D. K. Nevin, D. G. Lloyd, I. Rozas. Eur. J. Med. Chem., 427-441, 81 (2014)

129.-  "Cleavage of N­-aryl-2-amino-4,6-dimethoxypyrimidines to yield aryl guanidines", J. W. Shaw, I. Rozas, D. H. Grayson. Eur. J. Org. Chem., 3565-3569 (2014)

128. - "Synthesis of cyclic guanidines: 2-arylamino-1,4,5,6-tetrahydropyrimidines", J. Shaw, I. Rozas, D.H. Grayson. Arkivoc,     161-174, ii (2014)

127. - "Synthesis, biological evaluation and molecular modeling study of 5-trifluoromethyl-Δ2-pyrazoline and isomeric 5/3-trifluoromethylpyrazole derivatives as anti-inflammatory agents" R. Aggarwal, A. Bansal, I. Rozas, B. Kelly, P. Kaushik, D. Kaushik. Eur. J. Med. Chem., 350-357, 70 (2013)

126. - "Cation-pi interactions: complexes of guanidinium and heteroaromatic nucleic acid bases", F. Blanco, B. Kelly, G. Sanchez-Sanz, I. Alkorta, I. Rozas, J. Elguero. J. Phys. Chem. B, 11608-11616, 11 (2013)

125. - "p-Toluenesulfonic acid catalyzed solvent-free synthesis and biological evaluation of new 1-(4,6-dimethylpyrimidin-2-yl)-5-amino-4H-3-arylpyrazole derivatives", R. Aggarwal, A. Bansal, I. Rozas, E. Diez-Cecilia, A. Kaur, R. Mahajan, J. Sharma. Med. Chem. Res., DOI 10.1007/s00044-013-0751-9 (2013)

124. - "A theoretical study on the aromaticity of benzene and related derivatives incorporating a C-C=C-C fragment", G. Sanchez-Sanz, C. Trujillo, I. Rozas, J. Elguero. Tetrahedron, 7333-7344, 69 (2013)

123. - "A structural study of N,N’-bis-aryl-acylguanidines", D. H. O’Donovan, B. Kelly, E. Diez-Cecilia, M. Kitson, I. Rozas New J. Chem., 2408-2418, 37 (2013)

122. - "Copper chloride promoted transformation of amines to guanidines, asymmetrical N,N’-disubstituted guanidines and 2-aminoimidazolines", B. Kelly, I. Rozas. Tetrahedron Lett., 3982-3984, 54 (2013)

121. - "Solvent effects on guanidinium-anion interactions", I. Rozas, G. Sanchez-Sanz, I. Alkorta, J. Elguero. J. Phys. Org. Chem., 378-385, 26 (2013)

120. - "Aminoalkyl derivatives of guanidine di-aromatic minor groove binders with antiprotozoal activity", C. McKeever, M. Kaiser, I. Rozas. J. Med. Chem., 700-711, 56 (2013)

119. - "Aromatic bis-hydroxyguanidinium derivatives: synthesis, biophysical and biochemical evaluations", A. Kahvedžic, S. M. Nathwani, D. Zisterer, I. Rozas. J. Med. Chem., 451-459, 56 (2013)

118. - "Antidepressant-like properties of three new alpha2-adrenoceptor antagonists", C. Muguruza, F. Rodriguez, I. Rozas, J.J. Meana, L. Uriguen, L.F. Callado. Neuropharmacology, 13-19, 65 (2013)

117. - "Regioselectivity in the intramolecular Heck reaction of a series of cyclic sulfonamides: an experimental and computational study", K. Geoghegan, P. Evans, I. Rozas, I. Alkorta. Chem. Eur. J., 13379-13387, 18 (2012)

116. - "Cation-pi vs. pi-pi interactions: complexes of 2-pyridinylguanidinium derivatives and aromatic systems", B. Kelly, G. Sanchez-Sanz, F. Blanco, I. Rozas. Comp. Theor. Chem., 64-73, 998 (2012)

115. - "New methods for the preparation of aryl 2-iminoimidazolidines", D.H. O’Donovan, I. Rozas. Tetrahedron Lett., 4532-4535, 53 (2012)

114. - "High DNA affinity of a series of amide linked aromatic dications", P.S. Nagle, F. Rodriguez, B. Nguyen, W.D. Wilson, I. Rozas. J. Med. Chem., 4397-4406, 55 (2012)

113. - "Computational study of the proton affinity and basicity of structurally diverse a1-adrenoceptor ligands", C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas. J. Phys. Org. Chem., 351-360, 25 (2012)

112. -  "On the protonated state of mono- and bis-(amidine-like) diaromatic derivatives: X-ray and UV studies", P.S. Nagle,  A. Kahvedžić, T. McCabe, I. Rozas. Struct. Chem., 315-323, 23 (2012)

111. - "Pyridin-2-yl Guanidine Derivatives: Conformational Control induced by Intramolecular Hydrogen Bonding Interactions", B. Kelly, D.H. O’Donovan, J. O’Brien, F. Blanco, I. Rozas. J. Org. Chem., 9216-9227, 76 (2011)

110. -  "Efficient simultaneous reduction of nitro and ketone/aldehyde groups in aromatic systems", E. Diez-Cecilia, B. Kelly, I. Rozas. Tetrahedron Lett., 6702-6704, 52 (2011)

109. -  "Cation-p interactions: complexes of Guanidinium and simple aromatic systems", F. Blanco, B. Kelly, I. Alkorta, I. Rozas, J. Elguero. Chem. Phys. Lett., 129-134, 511 (2011)

108. -  "A concise synthesis of asymmetrically N,N’-di-substituted guanidines", D.H. O’Donovan, I. Rozas. Tetrahedron Lett., 4117-4119, 52 (2011)

107. -  "Efficient synthesis of 6-nitro-1,2,3,4-tetrahydroquinoline: an experimental and theoretical study of regioselective nitration", A. Cordeiro, J. Shaw, J. O’Brien, F. Blanco, I. Rozas. Eur. J. Org. Chem., 1504-1513 (2011)

106. -  "DNA minor groove binding O6-methylguanine-DNA methyltransferase inactivators", S. Lopez, R. S. McElhinney, G. P. Margison, T. B. H. McMurry, I. Rozas. Bioorg. Med. Chem., 1658-1665, 19 (2011)

105. -  "A theoretical study of the interactions of NF3 with neutral ambidentate electron donor and acceptor molecule", F. Blanco, I. Rozas, I. Alkorta, J. Elguero. Phys. Chem. Chem. Phys., 674-683, 13 (2011)

104. - "Biophysical studies on the DNA interaction with non-symmetrical guanidinium/2-aminoimidazolinium derivatives", P.S. Nagle, F. Rodriguez, S.J. Quinn, D.H. O’Donovan, J.M. Kelly, B. Nguyen, W.D. Wilson, I. Rozas. Org. Biomol. Chem., 5558-5567, 8 (2010)

103. - "Chiral recognition in self-complexes of diketopiperazine derivatives", F. Blanco, I. Rozas, I. Alkorta, J. Elguero. J. Phys. Org, Chem., 1-18, 23 (2010)

102. - "Non-symmetrical diaromatic guanidinium/2-aminoimidazolinium derivatives: Synthesis and DNA affinity", P.S. Nagle, F. Rodriguez, A. Kahvedzic, S. Quinn, I. Rozas. J. Med. Chem., 7113-7121, 52 (2009)

101. - "Syntheses of 2-amino-4,6-dichloro-5-nitropyrimidine and 2-amino-4,5,6-trichloropyrimidine: an unusual aromatic substitution", S. Lopez, T. McCabe, R. S. McElhinney, T. B. H. McMurry, I. Rozas. Tetrahedron Lett., 6022-6024, 50 (2009)

100. - "Improving antidepressant drugs: update on recently patented compounds", I. Rozas. Expert Opin. Ther. Patents, 827-845, 19 (2009)

99. - "Chiral recognition in bicyclic guanidines", D. H. ODonovan, F. Blanco, I. Rozas, I. Alkorta, J. Elguero. Collect. Czech. Chem. Commun., 299-312, 74 (2009)

98. - "Guanidine and 2-aminoimidazoline aromatic derivatives as potential antidepressants, 3: alpha2-adrenoceptor agonism vs antagonism. Structure Activity Relation", F. Rodriguez, I. Rozas, A. M. Erdozain, J.J. Meana, L.F. Callado. J. Med. Chem., 601-609, 52 (2009).

97. - "Hydrogen bonds and Coulombic interactions: a theoretical study ", I. Rozas, I. Alkorta, J. Elguero, Struct. Chem., 923-933. 19 (2008).

96. - "Novel synthesis and pharmacological evaluation as 2-adrenoceptor ligands of O-phenylisouronium salts ", A. Goonan, A. Kahvedzic, F. Rodriguez, P. Nagle, T. McCabe, I. Rozas, A.M. Erdozain, J.J. Meana, L.F. Callado, Bioorg. Med. Chem., 8210-8217, 16 (2008).

95. - "Guanidine and 2-aminoimidazoline aromatic derivatives as α2-adrenoceptor antagonists, 2: exploring aliphatic linkers", F. Rodriguez, I. Rozas(*), J.E. Ortega, J.J. Meana, L.F. Callado,  J. Med. Chem., 3304-3312, 51 (2008).

94. - "New bis(2-aminoimidazoline) and bisguanidne DNA minor groove binders with potent in vivo antitrypanosomal and antiplasmodial activity", F. Rodriguez, I. Rozas, M. Kaiser, R. Brun, B. Nguyen, W.D. Wilson, R.N. Garcia, C. Dardonville, J. Med. Chem., 909-923, 51 (2008).

93. - "Computational study-led organocatalyst design: a novel, highly active urea-based catalyst for addition reactions to epoxides", E.M. Fleming, C. Quigley, I. Rozas(*), S.J. Connon,(*) J. Org. Chem., 948-956, 73 (2008).

92. - "On the search of new I2-IBS aliphatic ligands: Bis-guanidino carbonyl derivatives", J. Corcoran, F. Rodriguez, I. Rozas(*), J.J. Meana, L.F. Callado Bioorg. Med. Chem. Lett, 6009-6012, 17 (2007).

91. - "Guanidine and 2-aminoimidazoline aromatic derivatives as α2-adrenoceptor antagonists, 1: towards new antidepressants with heteroatomic linkers", F. Rodriguez, I. Rozas(*), J.E. Ortega, J.J. Meana, L.F. Callado J. Med. Chem, 4516-4527, 50 (2007).

90. - "Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al", I. Alkorta, I. Rozas, J. Elguero, Theor. Chem. Account, 533-539, 118 (2007).

89. - "On the nature of Hydrogen Bonds: an overview on computational studies and a word about patterns", I. Rozas(*) Phys. Chem. Chem. Phys., 2782-2790, 9 (2007).

88. - "Computational approach to the basicity of a series of α1 adrenoceptor ligands in aqueous solution", G.K. Kinsella, F. Rodriguez, G.W. Watson(*), I. Rozas(*) Bioorg. Med. Chem., 2850-2855, 15 (2007).

87. - "Stereoisomer discrimination in complexes of halogen substituted difuranes and Li or Na cations", I. Rozas(*), I. Alkorta, J. Elguero, J. Phys. Chem. A, 13310-13316, 110 (2006).

86. - "N-Glycosyl-thiophene-2-carboxamides: synthesis, structure and effects on the growth of diverse cell types", S.L. Rawe, D. Doyle, V. Zaric, I. Rozas, K. McMahon, M. Tosin, H. Müller-Bunz, E. P. Murphy, K.M. O’Boyle, P. V. Murphy Carbohydrate Res., 1370-1390, 341 (2006).

85. - "Computational study of antagonist/α1A-adrenoceptor complexes: Observation of conformational variation on the formation of ligand/receptor complexes", G.K. Kinsella, G.W. Watson(*), I. Rozas(*) J. Med. Chem., 501-510, 49 (2006).

84. - "Calculated proton affinity of α1A adrenoceptor ligands", G.K. Kinsella, G.W. Watson, I. Rozas(*) Bioorg. Med. Chem., 1580-1587, 14 (2006).

83. - "A theoretical study of the interactions between the Chloride and Sulphate anions and the Guanidinium cation", I. Rozas(*), P.E. Kruger J. Chem. Theory Comput., 1055-1062, 1 (2005).

82. - "Comparative molecular dynamics simulations of uncomplexed, ‘agonists-bound’ and antagonist-bound’ α1A adrenoceptor models", G.K. Kinsella, I. Rozas(*), G.W. Watson(*) Biochem. Biophys. Res. Commun., 737-741, 333 (2005).

81. - "Modelling the interaction of catecholamines with the α1A adrenoceptor- towards a ligand-induced receptor structure", G.K. Kinsella, I. Rozas(*), G.W. Watson(*) J. Comp-Aided Mol. Des., 357-367,19 (2005).

80. - "Modelling Protein-RNA interactions, 2: An electron density study of the guanidinium and carboxylate complexes with RNA bases", I. Rozas(*), I. Alkorta, J. Elguero Org. Biomol. Chem., 366-371, 3 (2005).

79. - "Computational development of an α1A adrenoceptor model in a membrane mimic", G.K. Kinsella, I. Rozas(*), G.W. Watson(*) Biochem. Biophys. Res. Commun., 916-921, 324 (2004).

78. - "Imidazoline Binding Sites and their ligands: an overview of the different chemical structures", C. Dardonville, I. Rozas Med. Res. Rev., 639-661, 24 (2004).

77. - "Multiple hydrogen bonds and tautomerism in naphthyridine derivatives", C. Alvarez-Rua, S. Garcia-Granda, S. Goswami, R. Mukherjee, S. Dey, R.M. Claramunt, M.D. Santa Maria, I. Rozas, N. Jagerovic, I. Alkorta , J. Elguero New J. Chem., 700-707, 28 (2004).

76. - "Modelling Protein-RNA Interactions: An Electron Density Study of the formamide and formic acid complexes with RNA bases", I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. B, 3335-3341, 108 (2004).

75. - "A theoretical model for the inhibition of cystein proteases: nucleophilic sulphur addition to Michael acceptors type compounds", Z. Kunakbaeva, R. Carrasco, I. Rozas(*) J. Mol. Struct. (Theochem), 209-216, 626 (2003).

74. - "Synthesis and analgesic activity of a series of new azaalkane bis-guanidinium and bis(2-aminoimidazolinium) compounds", C. Dardonville, I. Rozas, P. Goya, R. Giron, C. Goicoechea, M.I. Martin Bioorg. & Med. Chem, 1283-1291, 11 (2003).

73. - "DNA triplexes: A theoretical study of their Hydrogen Bonds", M. Peters, I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. B, 323-330, 107 (2003).

72. - "Interaction of anions with perfluoro aromatic compounds", I. Alkorta, I Rozas, J. Elguero J. Am. Chem. Soc., 8593-8598, 124 (2002).

71. - "I2-imidazoline binding site affinity of a different class of ligands", C. Dardonville, I. Rozas(*), J. Meana, K. Callado. Bioorg. & Med. Chem., 1525-1533, 10 (2002).

70. - "A theoretical study of the Si-H group as potential hydrogen bond donor", I. Alkorta, I Rozas, J. Elguero Int. J. Quantum Chem., 122-129, 86 (2002).

69. - "Strained -systems as hydrogen bond acceptors: The case of benzyne", P. Prieto, A. De la Hoz, I. Alkorta, I Rozas, J. Elguero Chem. Phys. Lett., 325-330, 350 (2001).

68. - "Intramolecular hydrogen bonds in ortho-substituted hydroxybenzenes and in 8-substituted 1-hydroxynaphthalenes: can a methyl group be an acceptor of hydrogen bonds?", I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. A., 10462-10467, 105 (2001).

67. - "An experimental and theoretical study of the interaction of C6F6 with electron donors", I. Alkorta, I. Rozas, M.L. Jimeno, J. Elguero. Struct. Chem., 459-464, 12 (2001).

66. - "Hydrogen bond vs. proton transfer between neutral molecules in the gas phase", I. Alkorta, I. Rozas, O. Mó, M. Yáñez, J. Elguero. J. Phys. Chem. A., 7481-7485, 105 (2001).

65. - "An ab initio study of the NMR properties (absolute shielding and NICS) of a series of significant aromatic and antiaromatic compounds", I. Alkorta, I Rozas, J. Elguero Tetrahedron, 6043-6049 (2001).

64. - "About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions", E. Espinosa, I. Alkorta, I Rozas, J. Elguero Chem. Phys. Lett., 457-461, 336 (2001).

63. - "Molecular complexes between silicon derivatives and electron rich groups", I. Alkorta, I Rozas, J. Elguero J. Phys. Chem. A., 743-749, 105 (2001).

62. - "Transition metals as hydrogen bond acceptors: a theoretical study", I. Alkorta, I Rozas, J. Elguero J. Mol. Struct. (Theochem), 139-150, 537 (2001).

61. - "The behaviour of ylides containing N, O, and C atoms, as hydrogen bond acceptors", I. Rozas(*), I. Alkorta, J. Elguero. J. Am. Chem. Soc., 11154-11161, 122 (2000).

60. - "The reaction between hydrazines and -dicarbonyl compounds: proposal for a mechanism", S.P. Singh, D. Kumar, H. Batra, R. Naithani, I. Rozas, J. Elguero Can. J. Chem., 1109-1120, 78 (2000).

59. - "New aromatic iminoimidazolidine derivatives as 1-adrenoceptor antagonists: a novel synthetic approach and pharmacological activity", C. Dardonville, P. Goya, I. Rozas(*), A. Alsasua, I. Martin, M.J. Borrego. Bioorg. & Med. Chem 1567-1577, 8 (2000).

58. - "Effects of fluorine substitution on hydrogen bond interactions", I. Alkorta, I. Rozas, J. Elguero. J. Fluorine Chem. 233-238, 101 (2000).

57. - "Comparison of models to correlate electron density at the bond critical point and bond distance", I. Alkorta, L. Barrios, I. Rozas, J. Elguero. J. Mol. Struct. (Theochem), 131-137, 496 (2000).

56. - "Monohydride and monofluoride derivatives of B, Al, N and P. A theoretical study of their ability as hydrogen bond acceptors", I. Rozas(*), I. Alkorta, J. Elguero. J. Phys. Chem., 8861-8869, 103 (1999).

55. - "How strong are the bonds between the methane radical cation and the nobel gases?", I. Alkorta, I. Rozas, J. Elguero. Chem. Phys. Lett., 281-291, 311 (1999).

54. - "Similarity studies on guanidinium, imidazolinium and imidazolium cations: towards new Bradykinin antagonists", C. Dardonville, I. Rozas(*), I. Alkorta(*) J. Molec. Graph. & Modelling, 150-156, 16 (1999).

53. - "Structural analysis of tricyclic drugs: quantum pharmacologic descriptors for differentiating anticonvulsant, antidepressant, and antipsychotic activities", S. Marone, I. Rozas, D.F. Weaver. J. Mol. Struct. (Theochem), 25-30, 467 (1999).

52. - "An experimental (Flash Vacuum Pyrolisis) and theoretical study of the tautomerism of pyrazolinones at high temperatures", G.I. Iranzo, E.L. Moyano, I. Rozas(*), C. Dardonville, J. Elguero J. Chem. Soc. Perkin 2, 211-216 (1999).

51. - "Tautomerism of 1-(2',4'-dinitrophenyl)-3-methyl-2-pyrazolin-5-one: theoretical calculations, solid and solution NMR studies and X-ray crystallography", C. Dardonville, J. Elguero, I. Rozas(*), C. Fernández-Castaño, C. Foces-Foces, I. Sobrados. New J. Chem., 1421-1430, 22 (1998).

50. - "A computational approach to intermolecular proton transfer in the solid state: assistance by proton acceptor molecules", I. Alkorta, I. Rozas, J. Elguero J. Chem. Soc. Perkin 2, 2671-2675 (1998).

49. - "Bifurcated hydrogen bonds: three-centered interactions", I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. A, 9925-9932, 102 (1998).

48. - "Charge transfer complexes between dihalogen compounds and electron donors", I. Alkorta, I. Rozas, J. Elguero J. Phys. Chem. A, 9278-9285, 102 (1998).

47. - "Ring strain and hydrogen bond acidity", I. Alkorta, N. Campillo, I. Rozas, J. Elguero. J. Org. Chem., 7759-7763, 63 (1998).

46. - "The additive properties of the electron density at the bond critical points in hydrogen-bonded complexes", I. Alkorta, I. Rozas, J. Elguero. J. Mol. Struct. (Theochem), 227-232, 452 (1998).

45. - "Bond length-electron density relationships: from covalent bonds to hydrogen bond interactions", I. Alkorta, I. Rozas, J. Elguero. Struct. Chem., 243-247, 9 (1998).

44. - "Isocyanides as hydrogen bond acceptors", I. Alkorta, I. Rozas, J. Elguero. Theor. Chem. Acc., 116-123, 99 (1998).

43. - "Radicals as hydrogen bond acceptors", I. Alkorta, I. Rozas, J. Elguero Ber. Bunsenges. Phys. Chem., 429-435, 102 (1998).

42. - "Non-conventional hydrogen bonds", I. Alkorta, I. Rozas, J. Elguero Chem. Soc. Rev., 163-170, 27 (1998).

41. - interactions", I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. A, 9457-9463, 101p"Unusual hydrogen bonds: H… (1997).

40. - "Field effects on dihydrogen bonded systems", I. Rozas(*), I. Alkorta, J. Elguero Chem. Phys. Lett., 423-428, 275 (1997).

39. - cloud of C6F6 andp39.- "An attractive interaction between the electron donor atoms", I. Alkorta, I. Rozas, J. Elguero J. Org. Chem., 4687-4691, 62 (1997).

38. - "Inverse hydrogen-bonded complexes", I. Rozas(*), I. Alkorta, J. Elguero J. Phys. Chem. A, 4236-4244, 101 (1997).

37. - "Molecular modeling of (E)-1-alkyl-4(3)-[2-(1H-azolyl)vinyl]pyridinium salts and evaluation of their behaviour towards Choline Acetyltransferase", E. Alcalde, A. Barat, P. Goya, A. Martínez, G. Ramírez, T. Roca, I. Rozas Bioorg. Med. Chem., 949-954, 5 (1997).

36. - "Analgésicos no convencionales: antagonistas de la bradiquinina." J. Elguero, I. Rozas(*) An. Real Acad. Farm., 173 - 190, 63 (1997).

35. - "Atomic charges derived from different methods. A comparative study applied to SO2 heterocycles", I. Rozas(*) Int. J. Quantum Chem., 477-487, 62 (1997).

34. - "Azapentalenes. XLIV. 1H and 13C NMR study of mesoionic pyrazolo[1,2-a]pyrazoles", R.M. Claramunt, S. Trofimenko, I. Rozas, J. Elguero Spectroscopy, 113-123, 13 (1996/1997).

33. - "A statistical survey of the Cambridge Structural Database concerning density, packing and molecular formulae", I. Alkorta, I. Rozas, J. Elguero, C. Foces-Foces, F.H. Cano J. Molec. Struct., 205-213, 382 (1996).

32. - "Molecular lipophilic potential on van der Waals surfaces as a tool in the study of 4-alkylpyrazoles", I. Rozas(*), M. Martín J. Chem. Inf. Computer Sci , 872-878, 36 (1996).

31.- "Ab initio calculations of the methylsulfonate and phenylsulfonate anions", I. Rozas(*), D.F. Weaver J. Chem. Soc. Perkin Trans. 2, 461-465 (1996).

30. - "Some aryl semicarbazones possessing anticonvulsant activities", J.R. Dimmock, K.K. Sidhu, S.D. Tumber, S.K. Basran, M. Chen, J.W. Quail, J. Yang, I. Rozas, D.F. Weaver Eur. J. Med. Chem., 287-301, 30 (1995).

29. - "Interrelation between electrostatic and lipophilicity potentials on molecular surfaces", I. Rozas(*), Q. Du, G. Arteca J. Molec. Graph., 98-108, 13 (1995).

28. - "Effect of branching in 4-alkylpyrazoles on liver alcohol dehydrogenase inhibition", I. Rozas(*), M. Martín J. Molec. Graph., 267-274, 12 (1994).

27. - "Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide-water dimers. An ab initio molecular orbital study", O. Mó, M. Yáñez, I. Rozas, J. Elguero Chem. Phys. Lett., 45-52, 219 (1994).

26. - "Synthesis of 4-alkylpyrazoles as inhibitors of alcohol dehydrogenase", A. Echevarría, M. Martín, C. Pérez, I. Rozas(*) Arch. Pharm., 303-305, 327 (1994).

25. - "2(S)-Amino-3-oxo-11b(R)-hexahydroindolizino[8,7-b]indole-5(S)-carboxylate -turn dipeptide mimetic", N. de la Figuera, I. Rozas,bas a new type of M.T. García-López, R. González-Muñiz J. Chem. Soc. Chem. Commun., 613-614 (1994).

24. - "Structure, vibrational frequencies and thermodynamic properties of hydrogen peroxide dimers. An ab initio molecular orbital study", O. Mó, M. Yáñez, I. Rozas, J. Elguero J. Chem. Phys., 2871-2877, 100 (1994).

23. - "Heterocyclic betaines 20. Unconventional extended -systems containing imidazolium (pyridinium) and benzimidazolate subunits. Synthesis and structural aspects", E. Alcalde, T. Roca, J. Redondo, B. Ros, J. L. Serrano, I. Rozas J. Org. Chem., 644-648, 59 (1994).

22. - "Synthesis of pyrazolo[3,4-b]pyridines from 3,5-diamino-4-alkylpyrazoles", A. Echevarría, J. Elguero, M.L. Jimeno, M. Martín, I. Rozas(*) Gazz. Chim. Ital., 529-530, 123 (1993).

21. - "Modelling the effect of Zn(II) on the hydrogen transfer in inhibition processes", I. Rozas(*), G.A. Arteca Can. J. Chem., 2296-2305, 70 (1992).

20. - "Comparative aromaticity study on heterocycles containing S, SO, and SO2", I. Rozas(*) J. Phys. Org. Chem., 74-79, 5 (1992).

19. - "On the inhibition of alcohol dehydrogenase: shape group analysis of molecular electrostatic potential on van der Waals surfaces for some pyrazole derivatives", I. Rozas(*), G.A. Arteca, P.G. Mezey Int. J. Quantum Chem.: Quant. Biol. Symp., 269-288, 18 (1991).

18. - "Theoretical studies of aza analogues of platonic hydrocarbons. Part 3. Dodecahedrane and its azaderivatives", I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban J. Mol. Struct. (Theochem), 47-60, 228 (1990).

17. - "A theoretical study of the structure and tautomerism on 1,2,4,6-thiatriazine 1,1-dioxide", J. Elguero, P. Goya, J.A. Páez, I. Rozas, J.L.G. de Paz Heterocycles, 197-202, 31 (1990).

16. - "Theoretical studies of aza analogues of platonic hydrocarbons. Part 2. Tetrahedrane and its azaderivatives", I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban J. Mol. Struct. (Theochem), 63-77, 208 (1990).

15. - "A structure-reactivity study of the binding of acetylglutamate to carbamoyl phosphate synthetase. I", H.G. Britton, A. García-España, P.Goya, I. Rozas, V. Rubio Eur. J. Biochemistry, 47-53, 188 (1990).

14. - "Conformational analysis of thiophene analogs of propranolol", C. Corral, R. Donoso, J. Elguero, P. Goya, J. Lissavetzky, I. Rozas J. Mol. Struct., 245-251, 238 (1990).

13. - "Structure of 1,2,6-thiadiazine 1,1-dioxides", J. Elguero, P. Goya, A. Martínez, I. Rozas, O. Mó, J.L.G. de Paz, M. Yáñez J. Phys. Org. Chem., 470-476, 3 (1990).

12. - "A molecular orbital study of the conformation (inversion and rotational barriers) and electronic properties of sulfamide", J. Elguero, P. Goya, I. Rozas, O. Mó, J.L.G. de Paz, M. Yáñez Can. J. Chem., 2227-2236, 67 (1990).

11. - "Theoretical studies of aza analogues of platonic hydrocarbons. Part 1. Cubane and its azaderivatives", I. Alkorta, J. Elguero, I. Rozas, A.T. Balaban J. Mol. Struct. (Theochem), 67-75, 206 (1990).

10. - "On the tautomerism of 2-phenacyl-4-pyrimidones and related compounds", J. Elguero, P. Goya, A. Martínez, I. Rozas Chem. Ber., 919-924, 122 (1989).

9. - "Synthesis of thieno[3,4-c]-, thieno[3,2-c]- and thieno[2,3-c]-1,2,6-thiadiazinone 2,2-dioxides", P. Goya, J. Lissavetzky, I. Rozas Synthesis, 280-282 (1989).

8. - "An ab initio comparative study of the electronic properties of sulfonamides and amides", J. Elguero, P. Goya, I. Rozas, J. Catalán, J.L.G. de Paz J. Mol. Struct. (Theochem), 115-129, 184 (1989).

7. - "Síntesis orgánica simulada: aplicación a la síntesis de pirazoles", J. Elguero, P. Goya, A. Martínez, I. Rozas Anales de Quim., 285-289, 84C (1988).

6. - "Ab Initio calculations of amidosulfurous acid, H2N-SO3H", J. Catalán, J.L.G. de Paz, J. Elguero, I. Rozas J. Mol. Struct. (Theochem), 335-342, 164 (1988).

5. - "Tautomerism and E/Z stereoisomerism in hydroxyimino derivatives of 1,2,6-thiadiazine 1,1-dioxides: a study by 1H, 13C, and 15N-nmr spectroscopy", P. Goya, M.L. Jimeno, C. Ochoa, I. Rozas, A. Alemany Spectroscopy: Int. J., 33-40, 6 (1988).

4. - "Synthesis and antiparasitic screening of 4-nitro-1,2,6-thiadiazine 1,1-dioxides", P. Goya, R. Nieves, C. Ochoa, I. Rozas, M. Contreras, J. A. Escario, I. Jiménez Eur. J. Med. Chem., 531-533, 21 (1986).

3. - "15N and 13C-nmr spectroscopy of 1,2,6-thiadiazine 1,1-dioxide derivatives and fused systems", P. Goya, C. Ochoa, I. Rozas, A. Alemany, M.L. Jimeno Magn. Res. Chem., 444-450, 24 (1986).

2. - "Fused 1,2,6-thiadiazines: tetrahydrobenzo[b]thieno-[2,3-c]-1,2,6-thiadiazine 2,2 dioxides", P. Goya, J. Lissavetzky, I. Rozas, M. Stud Arch. Pharm., 777-781, 317 (1984).

1. - "Synthesis of 4H-1,2,4,6-thiatriazine 1,1-dioxides: A precursor of 4-cyano-1,2,6-thiadiazine 1,1-dioxide", P. Goya, C. Ochoa, J.A. Páez, I. Rozas, M. Stud Heterocycles, 471-472, 22 (1984).

Complete List of Peer-Reviewed Publications:

147.-  A. Flood, C. Trujillo, G. Sanchez-Sanz, B. Kelly, C. Mururuza, L.F. Callado, I. Rozas. 

       "Thiophene/Thiazole-Benzene Replacement on Guanidine Derivatives Targeting α2- 

        Adrenoceptors" Eur. J. Med. Chem. DOI: 10.1016/j.ejmech.2017.06.008 (2017)

146.- J. W. Shaw, D. H. Grayson, I. Rozas. "Synthesis of guanidines and some of their biological

       applications", in Topics in Heterocyclic Chemistry: Guanidines as Reagents and Catalysts, Ed.

       Philipp Selig, Springer Berlin Heidelberg (ISBN 978-3-319-52725-3). 1-52, 50 (2017).

       DOI: 10.1007/7081_2015_174.

145.- I. Rozas. "Understanding the Binding of cis and trans Isomers of Combretastatin to Tubulin"

       Chem., 11-19, 2 (2017). DOI: 10.1016/j.chempr.2016.12.012

144.-  R. Aggarwal, G. Singh, S. Kumar, T. McCabe, I. Rozas. "Preparation of 4,7-dihydro-1H-

       pyrazolo‌[3,4-b]‌pyridine-5-nitriles in a multicomponent domino process" Chem. Select,

       5990-5994, 1 (2016). DOI: 10.1002/slct.201601201

143.-  C. Trujillo, V. Previtali, I. Rozas. "A theoretical model of the interaction between phosphates in

       the ATP molecule and guanidinium systems" Theor. Chem. Acc., 1-12, 135, (2016).

       DOI:10.1007/s00214-016-2012-8

142.-  M. McMullan, A. Garcia-Bea, P. Miranda-Azpiazu, L.F. Callado, I. Rozas. "Substituted

       conformationally restricted guanidine derivatives: probing the α2-adrenoceptors’ binding

       pocket" Eur. J. Med. Chem., 48-57, 123 (2016). DOI: 10.1016/j.ejmech.2016.07.011

141.-  A. Kahvedžić-Seljubac, S. M. Nathwani, D. M. Zisterer, I. Rozas. "Isouronium and N-

       Hydroxyguanidinium Derivatives as Cell Growth Inhibitors: a Comparative Study"

       Eur. J. Med. Chem., 269-282, 117 (2016). DOI: 10.1016/j.ejmech.2016.03.047

140. -  I. Rozas, M. O. Senge. "A two-pronged attack on DNA – targeting guanine quadruplexes with

       nonplanar porphyrins and DNA binding small-molecules" Future Med. Chem., 609-612, 8

       (2016).  DOI:10.4155/fmc-2016-0040

 

139. - "Probing a 3,4'-Bis-Guanidinium Diaryl Derivative as an Allosteric Inhibitor of the Ras

       Pathway", E. Diez-Cecilia, R. Carson, B. Kelly, S. van Schaeybroeck, J. T. Murray, I.

       Rozas. Bioorg. Med. Chem. Lett., 4287-4292, 25 (2015)

138. - "Using N-Substituted-2-amino-4,6-dimethoxypyrimidines in the Synthesis of Aliphatic   

       Guanidines", J. W. Shaw, L. Barbance, D. H. Grayson, I. Rozas. Tetrahedron Lett.,

       4990-4992, 56 (2015)

137.- "Aromatic amino acids-Guanidinium complexes through cation-π interactions", C. Trujillo,         

       A. A. Rodriguez-Sanz, I. Rozas. Molecules, 9214-9228, 20 (2015)

 

136.-   "Influence of fluoro and cyano substituents in the aromatic and antiaromatic characteristics of

       cyclooctatetraene", G. Sanchez-Sanz, C. Trujillo, I. Rozas, I. Alkorta. PCCP, 14961-14971,

       (2015)

 

135.-   "α2-Adrenoceptor Antagonists: Synthesis, Pharmacological Evaluation and Molecular

       Modelling Investigation of Pyridinyl Guanidine/2-Aminoimidazoline and their Derivatives", B. Kelly,

       M. McMullan, C. Muguruza, J. E. Ortega, J. J. Meana, L. F. Callado I. Rozas. Med. Chem., 963–

       977, 58 (2015)