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  The Institute of Theoretical and Computational Chemistry of the Universitat de Barcelona (IQTCUB) is integrated by more than 60 researchers, experts in several fields of the Theoretical and Computational Chemistry. The research activity carried out at the IQTCUB covers methods and computational tools development, application of several techniques of electronic structures and simulation to problems in materials science, the study of reactivity and reaction dynamics in chemical reactions as well as of biological systems and soft-matter. The main goal is to generate synergies between researchers encouraging the interdisciplinary activities that allow to tackle new challenges. Another important goal is to share expertise in handling the computational resources, which are the main tools in this type of research. See the IQTCUB director’s welcome. For a more detailed information see the 2017 IQTCUB Scientific Activity Report and the XRQTC disseminating video.
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Home | Publications

Publications 2010

Relevant articles published by IQTC-UB members

The list of articles and book chapters are ordered by year of publication. In the following index, select the period of time you would like to check in order to see the corresponding list of publications.

2010

Zwijnenburg, M.A., Jelfs, K.E., Bromley, S.T., 2010. An extensive theoretical survey of low-density allotropy in silicon. PCCP Phys. Chem. Chem. Phys. 12, 8505-8512.

Zwijnenburg, M.A., Illas, F., Bromley, S.T., 2010. Apparent Scarcity of Low-Density Polymorphs of Inorganic Solids. Phys. Rev. Lett. 104.

Zwijnenburg, M.A., Bromley, S.T., 2010. Zeolite synthesis: an energetic perspective. PCCP Phys. Chem. Chem. Phys. 12, 14579-14584.

Yuste, C., Ferrando-Soria, J., Cangussu, D., Fabelo, O., Ruiz-Perez, C., Marino, N., De Munno, G., Stiriba, S.-E., Ruiz-Garcia, R., Cano, J., Lloret, F., Julve, M., 2010. Topological control of the spin coupling in dinuclear copper(II) complexes with meta- and para-phenylenediamine bridging ligands. Inorg. Chim. Acta 363, 1984-1994.

Yudanov, I.V., Neyman, K.M., 2010. Stabilization of Au at edges of bimetallic PdAu nanocrystallites. PCCP Phys. Chem. Chem. Phys. 12, 5094-5100.

Vines, F., Lykhach, Y., Staudt, T., Lorenz, M.P.A., Papp, C., Steinrueck, H.-P., Libuda, J., Neyman, K.M., Goerling, A., 2010. Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles. Chem.-Eur. J. 16, 6530-6539.

Vidossich, P., Florin, G., Alfonso-Prieto, M., Derat, E., Shaik, S., Rovira, C., 2010. On the Role of Water in Peroxidase Catalysis: A Theoretical Investigation of HRP Compound I Formation. J. Phys. Chem. B 114, 5161-5169.

van Bueren, A.L., Ardevol, A., Fayers-Kerr, J., Luo, B., Zhang, Y., Sollogoub, M., Bleriot, Y., Rovira, C., Davies, G.J., 2010. Analysis of the Reaction Coordinate of alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach. J. Am. Chem. Soc. 132, 1804-+.

Valero, R., Gomes, J.R.B., Truhlar, D.G., Illas, F., 2010. Density functional study of CO and NO adsorption on Ni-doped MgO(100). J. Chem. Phys. 132.

Stradi, D., Illas, F., Bromley, S.T., 2010. Prospective Role of Multicenter Bonding for Efficient and Selective Hydrogen Transport. Phys. Rev. Lett. 105.

Sasmal, S., Hazra, S., Kundu, P., Majumder, S., Aliaga-Alcalde, N., Ruiz, E., Mohanta, S., 2010. Magneto-Structural Correlation Studies and Theoretical Calculations of a Unique Family of Single End-to-End Azide-Bridged Ni-4(II) Cyclic Clusters. Inorg. Chem. 49, 9517-9526.

Sanz, A.S., Gimenez, X., Bofill, J.M., Miret-Artes, S., 2010. Understanding chemical reactions within a generalized Hamilton-Jacobi framework (vol 478, pg 89, 2009). Chem. Phys. Lett. 488, 235-236.

Sangthong, W., Limtrakul, J., Illas, F., Bromley, S.T., 2010. Predicting transition pressures for obtaining nanoporous semiconductor polymorphs: oxides and chalcogenides of Zn, Cd and Mg. PCCP Phys. Chem. Chem. Phys. 12, 8513-8520.

Ruiz-Martinez, A., Casanova, D., Alvarez, S., 2010. Ligand Association/Dissociation Paths and Ill-Defined Coordination Numbers. Chem.-Eur. J. 16, 6567-6581.

Rosa, V., Santos, C.I.M., Welter, R., Aullon, G., Lodeiro, C., Aviles, T., 2010. Comparison of the Structure and Stability of New alpha-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental. Inorg. Chem. 49, 8699-8708.

Roldan, A., Novell, G., Ricart, J.M., Illas, F., 2010. Theoretical Simulation of Temperature Programmed Desorption of Molecular Oxygen on Isolated Au Nanoparticles from Density Functional Calculations and Microkinetics Models. J. Phys. Chem. C 114, 5101-5106.

Roldan, A., Manel Ricart, J., Illas, F., Pacchioni, G., 2010. O-2 adsorption and dissociation on neutral, positively and negatively charged Au-n (n=5-79) clusters. PCCP Phys. Chem. Chem. Phys. 12, 10723-10729.

Roldan, A., Manel Ricart, J., Illas, F., Pacchioni, G., 2010. O-2 Activation by Au-5 Clusters Stabilized on Clean and Electron-Rich MgO Stepped Surfaces. J. Phys. Chem. C 114, 16973-16978.

Roldan, A., Boronat, M., Corma, A., Illas, F., 2010. Theoretical Confirmation of the Enhanced Facility to Increase Oxygen Vacancy Concentration in TiO2 by Iron Doping. J. Phys. Chem. C 114, 6511-6517.

Rodriguez-Fortea, A., Llunell, M., Alemany, P., Canadell, E., 2010. First-principles study of the interaction between paramagnetic V4+ centers through formally magnetically inactive VO4 tetrahedra in the quasi-one-dimensional spin systems Sr2V3O9 and Ba2V3O9. Phys. Rev. B 82.

Rodriguez, J.A., Liu, P., Takahashi, Y., Nakamura, K., Vines, F., Illas, F., 2010. Desulfurization Reactions on Surfaces of Metal Carbides: Photoemission and Density-Functional Studies. Top. Catal. 53, 393-402.

Rodriguez, J.A., Feria, L., Jirsak, T., Takahashi, Y., Nakamura, K., Illas, F., 2010. Role of Au-C Interactions on the Catalytic Activity of Au Nanoparticles Supported on TiC(001) toward Molecular Oxygen Dissociation. J. Am. Chem. Soc. 132, 3177-3186.

Rodriguez, A., Oliva, C., Gonzalez, M., 2010. A comparative QM/MM study of the reaction mechanism of the Hepatitis C virus NS3/NS4A protease with the three main natural substrates NS5A/5B, NS4B/5A and NS4A/4B. PCCP Phys. Chem. Chem. Phys. 12, 8001-8015.

Rivero, P., Moreira, I.d.P.R., Illas, F., 2010. Electronic structure of single-layered undoped cuprates from hybrid density functional theory. Phys. Rev. B 81.

Radilla, J., Boronat, M., Corma, A., Illas, F., 2010. Structure and bonding of ethoxy species adsorbed on transition metal surfaces. Theor. Chem. Acc. 126, 223-229.

Radilla, J., Boronat, M., Corma, A., Illas, F., 2010. Monitoring the interaction of adsorbates on metal surfaces by surface site engineering: the case of ethoxy on Cu, Pd, Ag and Au regular and stepped surfaces. PCCP Phys. Chem. Chem. Phys. 12, 6492-6498.

Quapp, W., Bofill, J.M., 2010. A Comment to the Nudged Elastic Band Method. J. Comput. Chem. 31, 2526-2531.

Petersen, L., Ardevol, A., Rovira, C., Reilly, P.J., 2010. Molecular Mechanism of the Glycosylation Step Catalyzed by Golgi alpha-Mannosidase II: A QM/MM Metadynamics Investigation. J. Am. Chem. Soc. 132, 8291-8300.

Pastor, I., Vilaseca, E., Madurga, S., Lluis Garces, J., Cascante, M., Mas, F., 2010. Diffusion of alpha-Chymotrypsin in Solution-Crowded Media. A Fluorescence Recovery after Photobleaching Study. J. Phys. Chem. B 114, 4028-4034.

Oliva, J.M., Schleyer, P.v.R., Aullon, G., Burgos, J.I., Fernandez-Barbero, A., Alkorta, I., 2010. On the electronic structure and stability of icosahedral r-X(2)Z(10)H(12) and Z(12)H(12)(2-) clusters; r = {ortho, meta, para}, X = {C, Si}, Z = {B, Al}. PCCP Phys. Chem. Chem. Phys. 12, 5101-5108.

Obiol-Pardo, C., Cordero, A., Rubio-Martinez, J., Imperial, S., 2010. Homology modeling of Mycobacterium tuberculosis 2C-methyl-D-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis. J. Mol. Model. 16, 1061-1073.

Nygaard, T.P., Alfonso-Prieto, M., Peters, G.H., Jensen, M.O., Rovira, C., 2010. Substrate Recognition in the Escherichia coli Ammonia Channel AmtB: A QM/MM Investigation. J. Phys. Chem. B 114, 11859-11865.

Neyman, K.M., Schauermann, S., 2010. Hydrogen Diffusion into Palladium Nanoparticles: Pivotal Promotion by Carbon. Angew. Chem.-Int. Edit. 49, 4743-4746.

Migani, A., Vayssilov, G.N., Bromley, S.T., Illas, F., Neyman, K.M., 2010. Greatly facilitated oxygen vacancy formation in ceria nanocrystallites. Chem. Commun. 46, 5936-5938.

Migani, A., Vayssilov, G.N., Bromley, S.T., Illas, F., Neyman, K.M., 2010. Dramatic reduction of the oxygen vacancy formation energy in ceria particles: a possible key to their remarkable reactivity at the nanoscale. J. Mater. Chem. 20, 10535-10546.

Martinez-Seara, H., Rog, T., Karttunen, M., Vattulainen, I., Reigada, R., 2010. Cholesterol Induces Specific Spatial and Orientational Order in Cholesterol/Phospholipid Membranes. PLoS One 5.

Marta Branda, M., Hernandez, N.C., Fdez Sanz, J., Illas, F., 2010. Density Functional Theory Study of the Interaction of Cu, Ag, and Au Atoms with the Regular CeO2 (111) Surface. J. Phys. Chem. C 114, 1934-1941.

Maria Lucas, J., de Andres, J., Alberti, M., Maria Bofill, J., Bassi, D., Aguilar, A., 2010. Experimental cross-sections energy dependence and an ab initio electronic structure survey of the ground singlet potential surface for reactive Li+ + n-C3H7Cl collisions at low energies. PCCP Phys. Chem. Chem. Phys. 12, 13646-13656.

Manuel Ortiz-Sanchez, J., Gelabert, R., Moreno, M., Lluch, J.M., Anglada, J.M., Bofill, J.M., 2010. Bipyridyl Derivatives as Photomemory Devices: A Comparative Electronic-Structure Study. Chem.-Eur. J. 16, 6693-6703.

Llop-Tous, I., Madurga, S., Giralt, E., Marzabal, P., Torrent, M., Ludevid, M.D., 2010. Relevant Elements of a Maize gamma-Zein Domain Involved in Protein Body Biogenesis. J. Biol. Chem. 285, 35633-35644.

Li, Q., Mendive-Tapia, D., Paterson, M.J., Migani, A., Bearpark, M.J., Robb, M.A., Blancafort, L., 2010. A global picture of the S-1/S-0 conical intersection seam of benzene. Chem. Phys. 377, 60-65.

Latorre, S., Moreira, I.d.P.R., Villacampa, B., Julia, L., Velasco, D., Maria Bofill, J., Lopez-Calahorra, F., 2010. Differential Behavior of Amino-Imino Constitutional Isomers in Nonlinear Optical Processes. ChemPhysChem 11, 912-919.

Knight, J.C., Alvarez, S., Amoroso, A.J., Edwards, P.G., Singh, N., 2010. A novel bipyridine-based hexadentate tripodal framework with a strong preference for trigonal prismatic co-ordination geometries. Dalton Trans. 39, 3870-3883.

Jose Valle-Delgado, J., Alfonso-Prieto, M., de Groot, N.S., Ventura, S., Samitier, J., Rovira, C., Fernandez-Busquets, X., 2010. Modulation of A beta(42) fibrillogenesis by glycosaminoglycan structure. Faseb J. 24, 4250-4261.

Jornet-Somoza, J., Deumal, M., Robb, M.A., Landee, C.P., Turnbull, M.M., Feyerherm, R., Novoa, J.J., 2010. First-Principles Bottom-Up Study of 1D to 3D Magnetic Transformation in the Copper Pyrazine Dinitrate S=1/2 Antiferromagnetic Crystal. Inorg. Chem. 49, 1750-1760.

Jornet-Somoza, J., Deumal, M., Landee, C.P., Turnbull, M.M., Novoa, J.J., 2010. The Magnetism of (5MAP)(2)CuBr4 5MAP=5-Methyl-2-aminopyridinium : A Quasi-2D or a 3D Magnetic System? Inorg. Chem. 49, 8017-8024.

Gonzalez, S., Sousa, C., Illas, F., 2010. FEATURES AND CATALYTIC PROPERTIES OF RhCu: A REVIEW. Int. J. Mod. Phys. B 24, 5128-5138.

Gomez, T., Florez, E., Rodriguez, J.A., Illas, F., 2010. Theoretical Analysis of the Adsorption of Late Transition-Metal Atoms on the (001) Surface of Early Transition-Metal Carbides. J. Phys. Chem. C 114, 1622-1626.

Gomes, J.R.B., Ramalho, J.P.P., Illas, F., 2010. Adsorption of Xe atoms on the TiO2(110) surface: A density functional study. Surf. Sci. 604, 428-434.

Gomes, J.R.B., Illas, F., 2010. SPECIAL ISSUE Achievements and Challenges of Computational Chemistry in Portugal: Selection of Papers Presented at the Portuguese Society Conference of Physical Chemistry Foreword. Journal of Molecular Structure-Theochem 946, 1-1.

Garcia, O., Bofill, J.M., Nicolas, E., Albericio, F., 2010. 2,2,4,6,7-Pentamethyl-2,3-dihydrobenzofuran-5-methyl (Pbfm) as an Alternative to the Trityl Group for the Side-Chain Protection of Cysteine and Asparagine/Glutamine. European Journal of Organic Chemistry, 3631-3640.

Gamallo, P., Martinez, R., Sayos, R., Gonzalez, M., 2010. Quasiclassical dynamics and kinetics of the N+NO -> N-2+O, NO+N atmospheric reactions. J. Chem. Phys. 132.

Fondo, M., Ocampo, N., Garcia-Deibe, A.M., Cano, J., Sanmartin, J., 2010. One pot-synthesis of chiral Ni-6 clusters involving Ni-3 subunits: a combined structural, magnetic and DFT study. Dalton Trans. 39, 10888-10899.

Florez, E., Gomez, T., Liu, P., Rodriguez, J.A., Illas, F., 2010. Hydrogenation Reactions on Au/TiC(001): Effects of Au-C Interactions on the Dissociation of H-2. ChemCatChem 2, 1219-1222.

Ferullo, R., Marta Branda, M., Illas, F., 2010. Coverage Dependence of the Structure of Acrolein Adsorbed on Ag(111). J. Phys. Chem. Lett. 1, 2546-2549.

Ferrando-Soria, J., Castellano, M., Yuste, C., Lloret, F., Julve, M., Fabelo, O., Ruiz-Perez, C., Stiriba, S.-E., Ruiz-Garcia, R., Cano, J., 2010. Long-distance magnetic coupling in dinuclear copper(II) complexes with oligo-para-phenylenediamine bridging ligands. Inorg. Chim. Acta 363, 1666-1678.

Fajin, J.L.C., Cordeiro, M.N.D.S., Illas, F., Gomes, J.R.B., 2010. Descriptors controlling the catalytic activity of metallic surfaces toward water splitting. J. Catal. 276, 92-100.

Faginas-Lago, N., Costantini, A., Huarte-Larranaga, F., 2010. Direct Calculation of the Rate Coefficients on the Grid: Exact Quantum Versus Semiclassical Results for N + N-2. Int. J. Quantum Chem. 110, 422-431.

Deumal, M., Rawson, J.M., Goeta, A.E., Howard, J.A.K., Copley, R.C.B., Robb, M.A., Novoa, J.J., 2010. Studying the Origin of the Antiferromagnetic to Spin-Canting Transition in the beta-p-NCC6F4CNSSN center dot Molecular Magnet. Chem.-Eur. J. 16, 2741-2750.

Defazio, P., Gamallo, P., Gonzalez, M., Petrongolo, C., 2010. Renner-Teller Quantum Dynamics of NH(a(1)Delta) + H Reactions on the NH2 (A)over-cap(2)A(1) and (X)over-tilde(2)B(1) Coupled Surfaces. J. Phys. Chem. A 114, 9749-9754.

Defazio, P., Gamallo, P., Gonzalez, M., Akpinar, S., Bussery-Honvault, B., Honvault, P., Petrongolo, C., 2010. Quantum dynamics of the C(D-1)+HD and C(D-1)+n-D-2 reactions on the a approximate to (1)A(‘) and b approximate to (1)A(‘) surfaces. J. Chem. Phys. 132.

de la Pena O’Shea, V.A., Moreira, I.d.P.R., Roldan, A., Illas, F., 2010. Electronic and magnetic structure of bulk cobalt: The alpha, beta, and epsilon-phases from density functional theory calculations. J. Chem. Phys. 133.

de Graaf, C., Sousa, C., 2010. Study of the Light-Induced Spin Crossover Process of the Fe-II(bpy)(3) (2+) Complex. Chem.-Eur. J. 16, 4550-4556.

David, C., Mongin, S., Rey-Castro, C., Galceran, J., Companys, E., Luis Garces, J., Salvador, J., Puy, J., Cecilia, J., Lodeiro, P., Mas, F., 2010. Competition effects in cation binding to humic acid: Conditional affinity spectra for fixed total metal concentration conditions. Geochim. Cosmochim. Acta 74, 5216-5227.

Cremades, E., Echeverria, J., Alvarez, S., 2010. The Trigonal Prism in Coordination Chemistry. Chem.-Eur. J. 16, 10380-10396.

Costa, R., Moreira, I.d.P.R., Youngme, S., Siriwong, K., Wannarit, N., Illas, F., 2010. Toward the Design of Ferromagnetic Molecular Complexes: Magnetostructural Correlations in Ferromagnetic Triply Bridged Dinuclear Cu(II) Compounds Containing Carboxylato and Hydroxo Bridges. Inorg. Chem. 49, 285-294.

Conejeros, S., Sanchez, V., Llanos, J., Alemany, P., Padilla-Campos, L., 2010. Copper mobility in CuFeS2, a layered trigonal phase obtained from LiCuFeS2. Z. Kristall. 225, 475-477.

Clarke, C.S., Jornet-Somoza, J., Mota, F., Novoa, J.J., Deumal, M., 2010. Origin of the Magnetic Bistability in Molecule-Based Magnets: A First-Principles Bottom-Up Study of the TTTA Crystal. J. Am. Chem. Soc. 132, 17817-17830.

Catlow, C.R.A., Bromley, S.T., Hamad, S., Mora-Fonz, M., Sokol, A.A., Woodley, S.M., 2010. Modelling nano-clusters and nucleation. PCCP Phys. Chem. Chem. Phys. 12, 786-811.

Casanova, D., Rotzinger, F.P., Graetzel, M., 2010. Computational Study of Promising Organic Dyes for High-Performance Sensitized Solar Cells. J. Chem. Theory Comput. 6, 1219-1227.

Casanova, D., Alemany, P., Alvarez, S., 2010. Symmetry Measures of the Electron Density. J. Comput. Chem. 31, 2389-2404.

Casanova, D., Alemany, P., 2010. Quantifying the symmetry content of the electronic structure of molecules: molecular orbitals and the wave function. PCCP Phys. Chem. Chem. Phys. 12, 15523-15529.

Carmen Barral, M., Casanova, D., Herrero, S., Jimenez-Aparicio, R., Rosario Torres, M., Urbanos, F.A., 2010. Tuning the Magnetic Moment of Ru-2(DPhF)(3)(O2CMe)L (+) Complexes (DPhF=N,N ‘-Diphenylformamidinate): A Theoretical Explanation of the Axial Ligand Influence. Chem.-Eur. J. 16, 6203-6211.

Bruix, A., Neyman, K.M., Illas, F., 2010. Adsorption, Oxidation State, and Diffusion of Pt Atoms on the CeO2(111) Surface. J. Phys. Chem. C 114, 14202-14207.

Biswas, C., Drew, M.G.B., Ruiz, E., Estrader, M., Diaz, C., Ghosh, A., 2010. Synthesis, crystal structure and magnetic properties of three unprecedented tri-nuclear and one very rare tetra-nuclear copper(II) Schiff-base complexes supported by mixed azido/phenoxo/nitrato or acetato bridges. Dalton Trans. 39, 7474-7484.

Biarnes, X., Ardevol, A., Planas, A., Rovira, C., 2010. Substrate conformational changes in glycoside hydrolase catalysis. A first-principles molecular dynamics study. Biocatal. Biotransform. 28, 33-40.

Bernstein, J., Novoa, J.J., Boese, R., Cirkel, S.A., 2010. Design and Preparation of Co-crystals Utilizing the R-4(2)(8) Hydrogen-Bonding Motif. Chem.-Eur. J. 16, 9047-9055.

Bernini, M.C., de la Pena-O’Shea, V.A., Iglesias, M., Snejko, N., Gutierrez-Puebla, E., Brusau, E.V., Narda, G.E., Illas, F., Angeles Monge, M., 2010. Thermodynamic and Kinetic Control on the Formation of Two Novel Metal-Organic Frameworks Based on the Er(III) Ion and the Asymmetric Dimethylsuccinate Ligand. Inorg. Chem. 49, 5063-5071.

Bell, F., Casanova, D., Head-Gordon, M., 2010. Theoretical Study of Substituted PBPB Dimers: Structural Analysis, Tetraradical Character, and Excited States. J. Am. Chem. Soc. 132, 11314-11322.

Ardevol, A., Biarnes, X., Planas, A., Rovira, C., 2010. The Conformational Free-Energy Landscape of beta-D-Mannopyranose: Evidence for a S-1(5) -> B-2,B-5 -> S-O(2) Catalytic Itinerary in beta-Mannosidases. J. Am. Chem. Soc. 132, 16058-16065.

Anglada, J.M., Olivella, S., Sole, A., 2010. On the Dissociation of Ground State trans-HOOO Radical: A Theoretical Study. J. Chem. Theory Comput. 6, 2743-2750.

Alvarez, S., Ruiz, E., 2010. Antiferromagnetism or Delocalized Spin in a Cu3S2 Core? Chem.-Eur. J. 16, 2726-2728.

Alvarez, S., Echeverria, J., 2010. New perspectives on polyhedral molecules and their crystal structures. J. Phys. Org. Chem. 23, 1080-1087.

Alvarez, S., 2010. How icosahedral are icosahedral clusters? Inorg. Chim. Acta 363, 4392-4398.

Alfonso-Prieto, M., Blarnes, X., Kumar, M., Rovira, C., Kozlowski, P.M., 2010. Reductive Cleavage Mechanism of Co-C Bond in Cobalamin-Dependent Methionine Synthase. J. Phys. Chem. B 114, 12965-12971.

Alberti, M., Aguilar, A., Lucas, J.M., Pirani, F., 2010. A Generalized Formulation of Ion-pi Electron Interactions: Role of the Nonelectrostatic Component and Probe of the Potential Parameter Transferability. J. Phys. Chem. A 114, 11964-11970.

Alberti, M., 2010. Rare Gas-Benzene-Rare Gas Interactions: Structural Properties and Dynamic Behavior. J. Phys. Chem. A 114, 2266-2274.

Aguilar-Mogas, A., Gimenez, X., Bofill, J.M., 2010. Implementation of an Algorithm Based on the Runge-Kutta-Fehlberg Technique and the Potential Energy as a Reaction Coordinate to Locate Intrinsic Reaction Paths. J. Comput. Chem. 31, 2510-2525.