130. J. M. Matxain, J. M. Mercero, A. Irigoras, J. M. Ugalde, “Discordant results on the FeO + H2 reaction reconciled by Quantum Monte Carlo theory”“, Molecular Physics, vol.102, iss.23-24, p.2635-2637, (2004) . DOI: 10.1080/00268970412331292768

129. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of II-VI Materials: CdiXi, X: S, Se, Te; i≤15.“, The Journal of Physical Chemistry A, vol.108, iss.47, p.10502-10508, (2004) . DOI: 10.1021/jp037195s

128. J. M. Ugalde, L. A. Eriksson, “Introduction. Proceedings from the Theoretical Biophysics Symposium“, International Journal of Quantum Chemistry, vol.98, iss.4, p.343-343, (2004) . DOI: 10.1002/qua.20067

127. J. M. Mercero, J. M. Matxain, E. Rezabal, X. Lopez, J. M. Ugalde, “The first solvation shell of aluminum (III) and magnesium (II) cations in a protein model environment“, International Journal of Quantum Chemistry, vol.98, iss.4, p.409-424, (2004) . DOI: 10.1002/qua.20075

126. J. M. Ugalde, B. Dunietz, A. Dreuw, M. Head-Gordon, R. J. Boyd, “The Spin Dependence of the Spatial Size of Fe(II) and of the Structure of Fe(II)-Porphyrins“, The Journal of Physical Chemistry A, vol.108, iss.21, p.4653-4657, (2004) . DOI: 10.1021/jp0489119

125. J. M. Mercero, J. M. Ugalde, “Sandwich-Like Complexes Based on All-Metal (Al4-2) Aromatic Compounds”, Journal of the American Chemical Society, vol.126, iss.11, p.3380-3381, (2004) . DOI: 10.1021/ja039074b

124. S. Chiodo, O. Kondakova, M. C. Michelini, N. Russo, E. Sicilia, A. Irigoras, J. M. Ugalde, “Theoretical Study of Two-State Reactivity of Transition Metal Cations: The Difficult Case of Iron Ion Interacting with Water, Ammonia, and Methane“, The Journal of Physical Chemistry A, vol.108, iss.6, p.1069-1081, (2004) . DOI: 10.1021/jp036558l

123. E. V. Ludeña, J. M. Ugalde, X. Lopez, J. Fernandez-Rico, G. Ramírez, “A reinterpretation of the nature of the Fermi hole“, The Journal of Chemical Physics, vol.120, iss.2, p.540-547, (2004) . DOI: 10.1063/1.1630024

122. J. M. Mercero, J. M. Matxain, J. M. Ugalde, “Mono- and Multidecker Sandwich-Like Complexes of the Tetraazacyclobutadiene Aromatic Ring“, Angewandte Chemie International Edition, vol.43, iss.41, p.5485-5488, (2004) . DOI: 10.1002/anie.200460498

121. J. M. Mercero, J. I. Mujika, J. M. Matxain, X. Lopez, J. M. Ugalde, “Incremental binding free energies of aluminum (III) vs. magnesium (II) complexes“, Chemical Physics, vol.295, iss.2, p.175-184, (2003) . DOI: 10.1016/j.chemphys.2003.08.031

120. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Clusters of Group II-VI Materials: CdiOi i≤15“, The Journal of Physical Chemistry A, vol.107, iss.46, p.9918-9923, (2003) . DOI: 10.1021/jp035226d

119. J. M. Matxain, J. M. Ugalde, M. D. Towler, R. J. Needs, “Stability and Aromaticity of BiNi Rings and Fullerenes”, The Journal of Physical Chemistry A, vol.107, iss.46, p.10004-10010, (2003) . DOI: 10.1021/jp036296n

118. I. Silanes, H. J. J. Van Dam, J. M. Ugalde, “Minimal dipole charge for a dipole-bound dianion“, Molecular Physics, vol.101, iss.16, p.2529-2532, (2003) . DOI: 10.1080/0026897031000137715

117. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Electronic Excitation Energies of ZniOi Clusters“, Journal of the American Chemical Society, vol.125, iss.31, p.9494-9499, (2003) . DOI: 10.1021/ja0264504

116. A. Irigoras, M. C. Michelini, E. Sicilia, N. Russo, J. M. Mercero, J. M. Ugalde, “The electronic states of Fe2+“, Chemical Physics Letters, vol.376, iss.3-4, p.310-317, (2003) . DOI: 10.1016/S0009-2614(03)00988-6

115. R. Pis Diez, J. A. Alonso, J. M. Matxain, J. M. Ugalde, “Electronic metastable bound states of Mn22+ and Co22+“, Chemical Physics Letters, vol.372, iss.1-2, p.82-89, (2003) . DOI: 10.1016/S0009-2614(03)00365-8

114. J. M. Mercero, J. M. Matxain, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) interactions with the side chains of aromatic aminoacids“, International Journal of Quantum Chemistry, vol.90, iss.2, p.859-881, (2002) . DOI: 10.1002/qua.952

113. I. Silanes, J. M. Mercero, J. M. Ugalde, “Atomic charge states in a weakly coupled plasma environment“, Physical Review E, vol.66, iss.2, p.026408, (2002) . DOI: 10.1103/PhysRevE.66.026408

112. J. M. Ugalde, “Binding of Carbon Rings to a Graphite Plane“, The Journal of Physical Chemistry B, vol.106, iss.27, p.6871-6874, (2002) . DOI: 10.1021/jp020470a

111. M. J. Fernandez-Berridi, J. J. Iruin, L. Irusta, J. M. Mercero, J. M. Ugalde, “Hydrogen-Bonding Interactions between Formic Acid and Pyridine“, The Journal of Physical Chemistry A, vol.106, iss.16, p.4187-4191, (2002) . DOI: 10.1021/jp014128u

110. J. M. Ugalde, “Preface. Proceedings of the International Conference on “Electronic Structure: Predictions and Applications”“, International Journal of Quantum Chemistry, vol.86, iss.1, p.1-1. (2004) . DOI: 10.1002/qua.10072

109. E. Valderrama, J. M. Ugalde, “Role of electron-electron coalescence density in density functional theory“, International Journal of Quantum Chemistry, vol.86, iss.1, p.40-45, (2002) . DOI: 10.1002/qua.1618

108. J. M. Matxain, J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Small clusters of group-(II-VI) materials: ZniXi, X=Se,Te, i=1-9“, Physical Review A, vol.64, iss.5, p.053201, (2001) . DOI: 10.1103/PhysRevA.64.053201

107. E. Valderrama, X. Fradera, J. M. Ugalde, “Determination of the integrated x-ray scattering intensities through the electron-pair relative-motion density at the origin“, Physical Review A, vol.64, iss.4, p.044501, (2001) . DOI: 10.1103/PhysRevA.64.044501

106. J. M. Mercero, A. Irigoras, X. Lopez, J. E. Fowler, J. M. Ugalde, “Aluminum (III) Interactions with Sulfur-Containing Amino Acid Chains“, The Journal of Physical Chemistry A, vol.105, iss.31, p.7446-7453, (2001) . DOI: 10.1021/jp0112121

105. E. Valderrama, X. Fradera, J. M. Ugalde, “Electron-electron counterbalance density for molecules: Exchange and correlation effects“, The Journal of Chemical Physics, vol.115, iss.5, p.1987-1994, (2001) . DOI: 10.1063/1.1384417

104. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of  ZniSi clusters“, Physical Review A, vol.64, iss.1, p.053201, (2000) . DOI: 10.1103/PhysRevA.64.053201

103. A. Irigoras, J. M. Mercero, I. Silanes, J. M. Ugalde, “The FerroceneLithium Cation Complex in the Gas Phase“, Journal of the American Chemical Society, vol.123, iss.21, p.5040-5043, (2001) . DOI: 10.1021/ja003103q

102. C. Sarasola, J.E. Fowler, J.M. Elorza, J.M. Ugalde, “On the critical stability of dipole bound dianions“, Chemical Physics Letters, vol.337, iss.4-6, p.355-360, (2001) . DOI: 10.1016/S0009-2614(01)00222-6

101. E. Valderrama, J. M. Mercero, J. M. Ugalde, “The separation of the dynamical and non-dynamical electron correlation effects“, Journal of Physics B: Atomic, Molecular and Optical Physics, vol.34, iss.3, p.275-283, (2001) . DOI: 10.1088/0953-4075/34/3/306

100. J. M. Matxain, A. Irigoras, J. E. Fowler, J. M. Ugalde, “Electronic excitation energies of small  ZniSi clusters“, Physical Review A, vol.63, iss.1, p.013202, (2000) . DOI: 10.1103/PhysRevA.63.013202

99. J. M. Matxain, J. E. Fowler, J. M. Ugalde, “Small clusters of II-VI materials: ZniOi, i=1-9“, Physical Review A, vol.62, iss.5, p.053201, (2000) . DOI: 10.1103/PhysRevA.62.053201

98. Xavier Fradera, Miquel Duran, Elmer Valderrama, Jesus Ugalde, “Charge-density concentration and electron-electron coalescence density in atoms and molecules“, Physical Review A, vol.62, iss.3, p.034502, (2000) . DOI: 10.1103/PhysRevA.62.034502

97. I. Silanes, J.M. Ugalde, R.J. Boyd, “Cusp conditions for non-Coulombic interactions“, Journal of Molecular Structure: THEOCHEM, vol.527, iss.1-3, p.27-33, (2000) . DOI: 10.1016/S0166-1280(00)00475-9

96. J. M. Mercero, J. E. Fowler, J. M. Ugalde, “Aluminum(III) Interactions with the Acid Derivative Amino Acid Chains“, The Journal of Physical Chemistry A, vol.104, iss.30, p.7053-7060, (2000) . DOI: 10.1021/jp992415g

95. J. M. Matxain, J. E. Fowler, J. M.  Ugalde, “Small clusters of II-VI materials: ZniSi, i=19“, Physical Review A, vol.61, iss.5, p.053201, (2000). DOI: 10.1103/PhysRevA.61.053201

94. A. Garcia, J.M. Elorza, J.M. Ugalde, “Density functional studies of the na charge-transfer complexes between NH3 and BrX (X=Cl, Br)“, Journal of Molecular Structure: THEOCHEM, vol.501-502, p.207-214, (2000) . DOI: 10.1016/S0166-1280(99)00431-5

93. A. Irigoras, J. E. Fowler, J. M. Ugalde, “Primary Reaction of the Titanium-Catalyzed Oligomerization of Phosphorus in the Gas Phase“, Journal of the American Chemical Society, vol.122, iss.7, p.1411-1413, (2000) . DOI: 10.1021/ja990726z

92. J. E. Fowler, J. M. Ugalde, “The Curiously Stable    Cluster and Its Neutral and Anionic Counterparts: The Advantages of Planarity.“, The Journal of Physical Chemistry A, vol.104, iss.2, p.397-403, (2000) . DOI: 10.1021/jp991957v

91. S. K. Worsnop, R. J. Boyd, J. M. Elorza, C. Sarasola, J. M. Ugalde, “Radial moments of the electron density: Gas phase results and the effects of solvation“, The Journal of Chemical Physics, vol.112, iss.3, p.1113-1121, (2000) . DOI: 10.1063/1.480666

90. J. M. Mercero, P. Barrett, C. W. Lam, J. E. Fowler, J. M. Ugalde, L. G. Pedersen, “Quantum mechanical calculations on phosphate hydrolysis reactions“, Journal of Computational Chemistry, vol.21, iss.1, p.43-51, (2000) . DOI: 10.1002/(SICI)1096-987X(20000115)21:13.0.CO;2-8

89. A. Irigoras, O. Elizalde, I. Silanes, J. E. Fowler, J. M. Ugalde, “Reactivity of Co+(3F,5F), Ni+(2D,4F), and Cu+(1S,3D): Reaction of Co+, Ni+, and Cu+ with Water“, Journal of the American Chemical Society, vol.122, iss.1, p.114-122, (2000) . DOI: 10.1021/ja991657r

88. J.M. Ugalde, I. Alkorta, J. Elguero “Water Clusters: Towards an Understanding Based on First Principles of Their Static and Dynamic Properties“, Angewante Chemie. International Edition, vol.39, iss.4, p.717-721, (2000) . DOI: 10.1002/(SICI)1521-3773(20000218)39:4<717::AID-ANIE717>3.0.CO;2-E