2006-2009

• A Density Functional Theory Study of the Magnetic Exchange Coupling in Dinuclear Manganese(II) Inverse Crown Structures
  E. Velez, A. Alberola and V. Polo
  Journal of Physical Chemistry A 2009, 113, 14008-14013

 

• The empirical valence bond as an effective strategy for computer-aided enzyme design
  A. Vardi-Kilshtain, M. Roca and A. Warshel
  Biotechnology Journal 2009, 4, 495-500

 

• Unveiling the Chemical and Morphological Features of Sb-SnO2 Nanocrystals by the Combined Use of High-Resolution Transmission Electron Microscopy and ab Initio Surface Energy Calculations
  D.G. Stroppa, L.A. Montoro, A. Beltran, T.G. Conti, R.O. da Silva, J. Andrés, E. Longo, E.R. Leite and A.J. Ramirez
  Journal of the American Chemical Society 2009, 131, 14544-14548

 

• Morphology and Blue Photoluminescence Emission of PbMoO4 Processed in Conventional Hydrothermal
  J.C. Sczancoski, M.D.R. Bomio, L.S. Cavalcante, M.R. Joya, P.S. Pizani, J.A. Varela, E. Longo, M.S. Li and J.A. Andres
  Journal of Physical Chemistry C 2009, 113, 5812-5822

 

• Toward Accurate Screening in Computer-Aided Enzyme Design
  M. Roca, A. Vardi-Kilshtain and A. Warshel
  Biochemistry 2009, 48, 3046-3056

 

• A theoretical study on the mechanism of the base-promoted decomposition of N-chloro,N-methylethanolamine
  D.R. Ramos, R. Castillo, M. Canle, M.V. Garcia, J. Andrés and J.A. Santaballa
  Organic & Biomolecular Chemistry 2009, 7, 1807-1814

 

• Structural and optical properties of CaTiO3 perovskite-based materials obtained by microwave-assisted hydrothermal synthesis: An experimental and theoretical insight
  M.L. Moreira, E.C. Paris, G.S. do Nascimento, V.M. Longo, J.R. Sambrano, V.R. Mastelaro, M.I.B. Bernardi, J. Andres, J.A. Varela and E. Longo
  Acta Materialia 2009, 57, 5174-5185

 

• Photoluminescent behavior of SrZrO3/SrTiO3 multilayer thin films
  M.L. Moreira, J. Andrés, V.M. Longo, M.S. Li, J.A. Varela and E. Longo
  Chemical Physics Letters 2009, 473, 293-298

 

• Mechanism and Plasticity of Isochorismate Pyruvate Lyase: A Computational Study
  S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñon and J. Bertran
  Journal of the American Chemical Society 2009, 131, 16156-16161

 

• Photoluminescence in quasi-amorphous Pb0.8X0.2Zr0.53Ti0.47O3 (X = Ca, Sr and Ba) powders: An optical and structural study
  V.M. Longo, M.S. Silva, A.T. de Figueiredo, R.W.A. Franco, C. Vila, M. Cilense, J.A. Varela, E. Longo and J. Andrés
  Chemical Physics Letters 2009, 475, 96-100

 

• First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites
  V.M. Longo, L.S. Cavalcante, M.G.S. Costa, M.L. Moreira, A.T. de Figueiredo, J. Andrés, J.A. Varela and E. Longo
  Theoretical Chemistry Accounts 2009, 124, 385-394

 

• Bonding changes across the -cristobalitestishovite transition path in silica
  L. Gracia, J. Contreras-Garcia, A. Beltran and J.M. Recio
  High Pressure Research 2009, 29, 93-96

 

• Characterization of the TiSiO4 structure and its pressure-induced phase transformations: Density functional theory study
  L. Gracia, A. Beltran and D. Errandonea
  Physical Review B 2009, 80,

 

• A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: a case of two state reactivity
  P. Gonzalez-Navarrete, P.B. Coto, V. Polo and J. Andrés
  Physical Chemistry Chemical Physics 2009, 11, 7189-7196

 

• Experimental and theoretical investigation of ThGeO4 at high pressure
  D. Errandonea, R.S. Kumar, L. Gracia, A. Beltran, S.N. Achary and A.K. Tyagi
  Physical Review B 2009, 80,

 

• Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo
  P.B. Coto, D. Roca-Sanjuan, L. Serrano-Andrés, A. Martin-Pendas, S. Martí and J. Andrés
  Journal of Chemical Theory and Computation 2009, 5, 3032-3038

 

• Multipoint molecular recognition within a calix[6]arene funnel complex
  D. Coquiere, A. de la Lande, S. Martí, O. Parisel, T. Prange and O. Reinaud
  Proceedings of the National Academy of Sciences of the United States of America 2009, 106, 10449-10454

 

• Combined kinetic and DFT studies on the stabilization of the pyramidal form of H3PO2 at the heterometal site of [Mo3M ‘ S-4(H2O)(10)](4+) clusters (M ‘ = Pd, Ni)
  A.G. Algarra, M.J. Fernandez-Trujillo, V.S. Safont, R. Hernandez-Molina and M.G. Basallote
  Dalton Transactions 2009, 1579-1586

 

• Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit
  A.G. Algarra, M. Feliz, M.J. Fernandez-Trujillo, R. Llusar, V.S. Safont, C. Vicent and M.G. Basallote
  Chemistry-a European Journal 2009, 15, 4582-+

 

• Strain behavior of lanthanum modified BiFeO3 thin films prepared via soft chemical method
  A.Z. Simoes, E.C. Aguiar, A.H.M. Gonzalez, J. Andrés, E. Longo and J.A. Varela
  Journal of Applied Physics 2008, 104,

 

• An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity S(N)2 reactions
  V. Polo, P. Gonzalez-Navarrete, B. Silvi and J. Andrés
  Theoretical Chemistry Accounts 2008, 120, 341-349

 

• Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
  V. Polo, J. Andrés, S. Berskit, L.R. Domingo and B. Silvi
  Journal of Physical Chemistry A 2008, 112, 7128-7136

 

• Towards understanding of magnetic interactions within a series of tetrathiafulvalene-pi conjugated-verdazyl diradical cation system: a density functional theory study
  V. Polo, A. Alberola, J. Andrés, J. Anthony and M. Pilkington
  Physical Chemistry Chemical Physics 2008, 10, 857-864

 

• Analysis of the decarboxylation step in mammalian histidine decarboxylase – A computational study
  A.A. Moya-Garcia, J. Ruiz-Pernia, S. Martí, F. Sanchez-Jimenez and I. Tuñon
  Journal of Biological Chemistry 2008, 283, 12393-12401

 

• Synthesis of Fine Micro-sized BaZrO3 Powders Based on a Decaoctahedron Shape by the Microwave-Assisted Hydrothermal Method
  M.r.L. Moreira, J. Andrés, J.A. Varela and E. Longo
  Crystal Growth & Design 2008, 9, 833-839

 

• A theoretical study on the decomposition mechanism of artemisinin
  P. Moles, M. Oliva and V.S. Safont
  Tetrahedron 2008, 64, 9448-9463

 

• Theoretical study of catalytic efficiency of a Diels-Alderase catalytic antibody: an indirect effect produced during the maturation process
  S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñon and J. Bertran
  Chemistry-a European Journal 2008, 14, 596-602

 

• Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate lyase by computational design
  S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñon and J. Bertran
  Journal of the American Chemical Society 2008, 130, 2894-2895

 

• Computational design of biological catalysts
  S. Martí, J. Andrés, V. Moliner, E. Silla, I. Tuñon and J. Bertran
  Chemical Society Reviews 2008, 37, 2634-2643

 

• Toward an understanding of intermediate- and short-range defects in ZnO single crystals. A combined experimental and theoretical study
  R.C. Lima, L.R. Macario, J.W.M. Espinosa, V.M. Longo, R. Erlo, N.L. Marana, J.R. Sambrano, M.L. dos Santos, A.P. Moura, P.S. Pizani, J. Andres, E. Longo and J.A. Varela
  Journal of Physical Chemistry A 2008, 112, 8970-8978

 

• QM/MM simulations for methyl transfer in solution and catalysed by COMT: ensemble-averaging of kinetic isotope effects
  N. Kanaan, J.J. Ruiz-Pernia and I.H. Williams
  Chemical Communications 2008, 6114-6116

 

• Theoretical study on the reaction mechanism of VO2+ with propyne in gas phase
  L. Gracia, V. Polo, J.R. Sambrano and J. Andrés
  Journal of Physical Chemistry A 2008, 112, 1808-1816

 

• A DFT study of methanol dissociation on isolated vanadate groups
  L. Gracia, P. Gonzalez-Navarrete, M. Calatayud and J. Andrés
  Catalysis Today 2008, 139, 214-220

 

• Combined C-13 NMR and DFT/GIAO studies of the polyketides Aurasperone A and Fonsecinone A
  S. de Lazaro, F.R. Campos, E. Rodrigues-Fo, A. Barison, C. Daolio, A.G. Ferreira, V. Polo, E. Longo and J. Andrés
  International Journal of Quantum Chemistry 2008, 108, 2408-2416

 

• Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods
  P.B. Coto, S. Martí, M. Oliva, M. Olivucci, M. Merchan and J. Andrés
  Journal of Physical Chemistry B 2008, 112, 7153-7156

 

• Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
  R. Contreras, M. Galvan, M. Oliva, V.S. Safont, J. Andrés, D. Guerra and A. Aizman
  Chemical Physics Letters 2008, 457, 216-221

 

• Proton transport catalysis in intramolecular rearrangements: A density functional theory study
  P.R. Campodonico, J. Andrés, A. Aizman and R. Contreras
  Chemical Physics Letters 2008, 464, 271-275

 

• Theoretical third-order hyperpolarizability of paratellurite from the finite field perturbation method
  M. Ben Yahia, E. Orhan, A. Beltran, O. Masson, T. Merle-Mejean, A. Mirgorodski and P. Thomas
  Journal of Physical Chemistry B 2008, 112, 10777-10781

 

• Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems
  A. Beltran, J. Andrés, J.R. Sambrano and E. Longo
  Journal of Physical Chemistry A 2008, 112, 8943-8952

 

• Intercalation processes and diffusion paths of lithium ions in spinel-type structured Li1+xTi2O4: Density functional theory study
  M. Anicete-Santos, L. Gracia, A. Beltran, J. Andrés, J.A. Varela and E. Longo
  Physical Review B 2008, 77,

 

• A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
  C.N. Alves, S. Martí, R. Castillo, J. Andrés, V. Moliner, I. Tuñon and E. Silla
  Biophysical Journal 2008, 94, 2443-2451

 

• A theoretical study on the electronic structure of Au-XO(0,-1,+1) (X = C, N, and O) complexes: Effect of an external electric field
  F. Tielens, L. Gracia, V. Polo and J. Andrés
  Journal of Physical Chemistry A 2007, 111, 13255-13263

 

• Prediction of gold zigzag nanotube-like structure based on Au-32 units: A quantum chemical study
  F. Tielens and J. Andrés
  Journal of Physical Chemistry C 2007, 111, 10342-10346

 

• New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function
  V. Polo, J. Andrés and B. Silvi
  Journal of Computational Chemistry 2007, 28, 857-864

 

• Lewis acid and substituent effects on the molecular mechanism for the nazarov reaction of penta-1,4-dien-3-one and derivatives. A topological analysis based on the combined use of electron localization function and catastrophe theory
  V. Polo and J. Andrés
  Journal of Chemical Theory and Computation 2007, 3, 816-823

 

• Computer-aided rational design of catalytic antibodies: The 1F7 case
  S. Martí, J. Andrés, E. Silla, V. Moliner, I. Tuñon and J. Bertran
  Angewandte Chemie-International Edition 2007, 46, 286-290

 

• Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory
  D. Guerra, J. Andrés, E. Chamorro and P. Perez
  Theoretical Chemistry Accounts 2007, 118, 325-335

 

• Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study
  L. Gracia, A. Beltran and J. Andrés
  Journal of Physical Chemistry B 2007, 111, 6479-6485

 

• Mechanism of the competition between phenyl insertion and ligand reductive elimination on a hindered platinum(IV) cyclometalated complex
  C. Gallego, M. Martinez and V.S. Safont
  Organometallics 2007, 26, 527-537

 

• Synthesis and characterization of a TTF-pi-verdazyl radical-a new building block for conducting and/or magnetic systems
  M. Chahma, K. Macnamara, A. Van der Est, A. Alberola, V. Polo and M. Pilkington
  New Journal of Chemistry 2007, 31, 1973-1978

 

• Nucleophilicity index from perturbed electrostatic potentials
  A. Cedillo, R. Contreras, M. Galvan, A. Aizman, J. Andrés and V.S. Safont
  Journal of Physical Chemistry A 2007, 111, 2442-2447

 

• Nucleofugality index in alpha-elimination reactions
  P.R. Campodonico, J. Andres, A. Aizman and R. Contreras
  Chemical Physics Letters 2007, 439, 177-182

 

• Contribution of structural order-disorder to the green photoluminescence of PbWO4
  M. Anicete-Santos, E. Orhan, M. de Maurera, L.G.P. Simoes, A.G. Souza, P.S. Pizani, E.R. Leite, J.A. Varela, J. Andrés, A. Beltran and E. Longo
  Physical Review B 2007, 75,

 

• Combined theoretical and experimental analysis of the bonding in the heterobimetallic cubane-type Mo3NiS4 and Mo3CuS4 core clusters
  J. Andrés, M. Feliz, J. Fraxedas, V. Hernandez, J.T. Lopez-Navarrete, R. Llusar, G. Sauthier, F.R. Sensato, B. Silvi, C. Bo and J.M. Campanera
  Inorganic Chemistry 2007, 46, 2159-2166

 

• Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues
  C.N. Alves, S. Martí, R. Castillo, J. Andrés, V. Moliner, I. Tuñon and E. Silla
  Bioorganic & Medicinal Chemistry 2007, 15, 3818-3824

 

• A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase
  C.N. Alves, S. Marti, R. Castillo, J. Andres, V. Moliner, I. Tunon and E. Silla
  Chemistry-a European Journal 2007, 13, 7715-7724

 

• Catalytic effect of a second H3PO2 in the mechanism of stabilisation of the unstable pyramidal tautomer of H3PO2 coordinated at [Mo3S4M ‘] clusters (M ‘=Ni, Pd)
  A.G. Algarra, M.G. Basallote, M.J. Fernandez-Trujillo, R. Hernandez-Molina and V.S. Safont
  Chemical Communications 2007, 3071-3073

 

• Molecular oxygen adsorption on electropositive nano gold tips
  F. Tielens, J. Andres, T.D. Chau, T.V. de Bocarme, N. Kruse and P. Geerlings
  Chemical Physics Letters 2006, 421, 433-438

 

• Catalysis in glycine N-methyltransferase: Testing the electrostatic stabilization and compression hypothesis
  A. Soriano, R. Castillo, C. Christov, J. Andres, V. Moliner and I. Tunon
  Biochemistry 2006, 45, 14917-14925

 

• Density functional study of the Hoffmann elimination of (N-Cl),N-methylethanolamine in gas phase and in aqueous solution
  D.R. Ramos, R. Castillo, M. Canle, M.V. Garcia, J. Andres and J.A. Santaballa
  Chemical Physics Letters 2006, 429, 425-429

 

• Better understanding of the ring-cleavage process of cyanocyclopropyl anionic derivatives. A theoretical study based on the electron localization function
  V. Polo, L.R. Domingo and J. Andres
  Journal of Organic Chemistry 2006, 71, 754-762

 

• Modeling the decomposition mechanism of artemisinin
  P. Moles, N. Oliva and V.S. Safont
  Journal of Physical Chemistry A 2006, 110, 7144-7158

 

• Stereoselectivity behavior of the AZ28 antibody catalyzed oxy-Cope rearrangement
  S. Marti, J. Andres, V. Moliner, E. Silla, I. Tunon and J. Bertran
  Journal of Physical Chemistry A 2006, 110, 726-730

 

• Homofugality: A new reactivity index describing the leaving group ability in homolytic substitution reactions
  D. Guerra, R. Castillo, J. Andres, P. Fuentealba, A. Aizman and R. Contreras
  Chemical Physics Letters 2006, 424, 437-442

 

• Mechanistic insights into the reaction between VO2+ and propene based on a DFT study
  L. Gracia, J.R. Sambrano, J. Andres and A. Beltran
  Organometallics 2006, 25, 1643-1653

 

• DFT study on the water-assisted mechanism for the reaction between VO+ and NH3 to yield VNH+ and H2O
  L. Gracia, J. Andres, A. Beltran and J.R. Sambrano
  Chemical Physics Letters 2006, 427, 265-270

 

• Oxygen adsorption on gold nanofacets and model clusters
  T.V. de Bocarme, T.D. Chau, F. Tielens, J. Andres, P. Gaspard, R.L.C. Wang, H.J. Kreuzer and N. Kruse
  Journal of Chemical Physics 2006, 125,

 

• New findings on the Diels-Alder reactions. An analysis based on the bonding evolution theory
  S. Berski, J. Andres, B. Silvi and L.R. Domingo
  Journal of Physical Chemistry A 2006, 110, 13939-13947

 

• Density functional theory study of the brookite surfaces and phase transitions between natural titania polymorphs
  A. Beltran, L. Gracia and J. Andres
  Journal of Physical Chemistry B 2006, 110, 23417-23423

 

• A DFT study of the Diels-Alder reaction between methyl acrolein derivatives and cyclopentadiene. Understanding the effects of Lewis acids catalysts based on sulfur containing boron heterocycles
  C.N. Alves, A.S. Carneiro, J. Andres and L.R. Domingo
  Tetrahedron 2006, 62, 5502-5509

 

• The structure of ([W(3)Q(4)X(3)(dmpe)(3)](+), Y-) ion pairs (Q = S, Se; X = H, OH, Br; Y = BF4, PF6, dmpe = Me2PCH2CH2PMe2) in dichloromethane solution and the effect of ion-pairing on the kinetics of proton transfer to the hydride cluster [W3S4H3(dmpe)(3)](+)
  A.S.G. Algarra, M.G. Basallote, M.J. Fernandez-Trujillo, R. Llusar, V.S. Safont and C. Vicent
  Inorganic Chemistry 2006, 45, 5774-5784

 

• New insights into the mechanism of proton transfer to hydride complexes: Kinetic and theoretical evidence showing the existence of competitive pathways for protonation of the cluster [W3S4H3(dmpe)(3)](+) with acids
  A.G. Algarra, M.G. Basallote, M. Feliz, M.J. Fernandez-Trujillo, R. Llusar and V.S. Safont  Chemistry – A European Journal, 2005, 12: 1413-1426.