- Joint Use of Bonding Evolution Theory and QM/MM Hybrid Method for Understanding the Hydrogen Abstraction Mechanism via Cytochrome P450 Aromatase
I. Viciano, P. Gonzalez-Navarrete, J. Andres and S. Marti
Journal of Chemical Theory and Computation 2015, 11, 1470-1480
- A relationship between structural and electronic order-disorder effects and optical properties in crystalline TiO2 nanomaterials
E. Silva Junior, F.A. La Porta, M.S. Liu, J. Andres, J.A. Varela and E. Longo
Dalton Transactions 2015, 44, 3159-3175
- Structural and optical properties of ZnS/MgNb2O6 heterostructures
L.P.S. Santos, L.S. Cavalcante, M.T. Fabbro, H. Beltrán Mir, E. Cordoncillo, J. Andrés and E. Longo
Superlattices and Microstructures 2015, 79, 180-192
- Inquiry of the electron density transfers in chemical reactions: a complete reaction path for the denitrogenation process of 2,3-diazabicyclo 2.2.1 -hept-2-ene derivatives
V.S. Safont, P. Gonzalez-Navarrete, M. Oliva and J. Andres
Physical Chemistry Chemical Physics 2015, 17, 32358-32374
- Facet-dependent photocatalytic and antibacterial properties of alpha-Ag2WO4 crystals: combining experimental data and theoretical insights
R.A. Roca, J.C. Sczancoski, I.C. Nogueira, M.T. Fabbro, H.C. Alves, L. Gracia, L.P.S. Santos, C.P. de Sousa, J. Andres, G.E. Luz, Jr., E. Longo and L.S. Cavalcante
Catalysis Science & Technology 2015, 5, 4091-4107
- Elucidating the real-time Ag nanoparticle growth on alpha-Ag2WO4 during electron beam irradiation: experimental evidence and theoretical insights
W.d.S. Pereira, J. Andres, L. Gracia, M.A. San-Miguel, E.Z. da Silva, E. Longo and V.M. Longo
Physical Chemistry Chemical Physics 2015, 17, 5352-5359
- Fingerprints of short-range and long-range structure in BaZr1-xHfxO3 solid solutions: an experimental and theoretical study
R.U. Fassbender, T.S. Lilge, S. Cava, J. Andres, L.F. da Silva, V.R. Mastelaro, E. Longo and M.L. Moreira
Physical Chemistry Chemical Physics 2015, 17, 11341-11349
- Identifying and rationalizing the morphological, structural, and optical properties of beta-Ag2MoO4 microcrystals, and the formation process of Ag nanoparticles on their surfaces: combining experimental data and first-principles calculations
M.T. Fabbro, C. Saliby, L.R. Rios, F.A. La Porta, L. Gracia, M.S. Li, J. Andres, L.P.S. Santos and E. Longo
Science and Technology of Advanced Materials 2015, 16,
- Photoluminescence properties of cerium oxide nanoparticles as a function of lanthanum content
R.C. Deus, J.A. Cortés, M.A. Ramirez, M.A. Ponce, J. Andres, L.S.R. Rocha, E. Longo and A.Z. Simões
Materials Research Bulletin 2015, 70, 416-423
- Quantum chemical topological analysis of hydrogen bonding in HX horizontal ellipsis HX and CH3X horizontal ellipsis HX dimers (X= Br, Cl, F)
R.A. Cormanich, R.T. Santiago, F.A. La Porta, M.P. Freitas, R. Rittner, E.F.F. da Cunha, J. Andres, E. Longo and T.C. Ramalho
Molecular Simulation 2015, 41, 600-609
- An Experimental and Theoretical Study on the Structure, Optical Properties, and Growth of Metallic Silver Nanostructures in Ag3PO4
G. Botelho, J.C. Sczancoski, J. Andrés, L. Gracia and E. Longo
The Journal of Physical Chemistry C 2015, 119, 6293-6306
- A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al2(WO4)3 powders
F.M.C. Batista, F.A. La Porta, L. Gracia, E. Cerdeiras, L. Mestres, M. Siu Li, N.C. Batista, J. Andrés, E. Longo and L.S. Cavalcante
Journal of molecular structure 2015, 1081, 381-388
- Effects of surface stability on the morphological transformation of metals and metal oxides as investigated by first-principles calculations
J. Andrés, L. Gracia, A.F. Gouveia, M.M. Ferrer and E. Longo
Nanotechnology 2015, 26, 405703
- Chemical structure and reactivity by means of quantum chemical topology analysis
J. Andrés, L. Gracia, P. González-Navarrete and V.S. Safont
Computational and Theoretical Chemistry 2015, 1053, 17-30
- A Combined Experimental and Theoretical Study on the Formation of Ag Filaments on β‐Ag2MoO4 Induced by Electron Irradiation
J. Andrés, M.M. Ferrer, L. Gracia, A. Beltran, V.M. Longo, G.H. Cruvinel, R.L. Tranquilin and E. Longo
Particle & Particle Systems Characterization 2015, 32, 646-651