Structural, optoelectronic, infrared and Raman spectra of orthorhombic SrSnO3 from DFT calculations E Moreira, JM Henriques, DL Azevedo, EWS Caetano, VN Freire, ...
Journal of Solid State Chemistry 184 (4), 921-928, 2011
124 2011 DNA-based nanobiostructured devices: The role of quasiperiodicity and correlation effects EL Albuquerque, UL Fulco, VN Freire, EWS Caetano, ML Lyra, ...
Physics Reports 535 (4), 139-209, 2014
109 2014 Graphene nanoflakes: thermal stability, infrared signatures, and potential applications in the field of spintronics and optical nanodevices AM Silva, MS Pires, VN Freire, EL Albuquerque, DL Azevedo, ...
The Journal of Physical Chemistry C 114 (41), 17472-17485, 2010
101 2010 Explaining statin inhibition effectiveness of HMG-CoA reductase by quantum biochemistry computations RF da Costa, VN Freire, EM Bezerra, BS Cavada, EWS Caetano, ...
Physical Chemistry Chemical Physics 14 (4), 1389-1398, 2012
100 2012 First-principles calculations of structural, electronic, and optical absorption properties of CaCO3 Vaterite SK Medeiros, EL Albuquerque, FF Maia Jr, EWS Caetano, VN Freire
Chemical Physics Letters 435 (1-3), 59-64, 2007
77 2007 Möbius and twisted graphene nanoribbons: Stability, geometry, and electronic properties EWS Caetano, VN Freire, SG Dos Santos, DS Galvao, F Sato
The Journal of chemical physics 128 (16), 2008
76 2008 Structural and electronic properties of SrxBa1− xSnO3 from first principles calculations E Moreira, JM Henriques, DL Azevedo, EWS Caetano, VN Freire, ...
Journal of Solid State Chemistry 187, 186-194, 2012
72 2012 Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations E Moreira, JM Henriques, DL Azevedo, EWS Caetano, VN Freire, ...
Journal of Applied Physics 112 (4), 2012
71 2012 Optical absorption and DFT calculations in AM Silva, BP Silva, FAM Sales, VN Freire, E Moreira, UL Fulco, ...
Physical Review B—Condensed Matter and Materials Physics 86 (19), 195201, 2012
62 2012 Polarized Raman, FTIR, and DFT study of Na2 Ti3 O7 microcrystals FLR Silva, AAA Filho, MB da Silva, K Balzuweit, JL Bantignies, ...
Journal of Raman Spectroscopy 49 (3), 538-548, 2018
59 2018 Elucidating the high-k insulator α-Al2O3 direct/indirect energy band gap type through density functional theory computations RCR Santos, E Longhinotti, VN Freire, RB Reimberg, EWS Caetano
Chemical Physics Letters 637, 172-176, 2015
57 2015 Anhydrous crystals of DNA bases are wide gap semiconductors FF Maia, VN Freire, EWS Caetano, DL Azevedo, FAM Sales, ...
The Journal of chemical physics 134 (17), 2011
57 2011 Structural, electronic, and optical absorption properties of orthorhombic CaSnO3 through ab initio calculations JM Henriques, EWS Caetano, VN Freire, JAP Da Costa, EL Albuquerque
Journal of Physics: Condensed Matter 19 (10), 106214, 2007
57 2007 Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements AA Araújo-Filho, FLR Silva, A Righi, MB da Silva, BP Silva, EWS Caetano, ...
Journal of Solid State Chemistry 250, 68-74, 2017
54 2017 Electronic and optical properties of CaCO3 calcite, and excitons in Si@ CaCO3 and CaCO3@ SiO2 core-shell quantum dots SK Medeiros, EL Albuquerque, FF Maia, EWS Caetano, VN Freire
Journal of Physics D: Applied Physics 40 (18), 5747, 2007
54 2007 Structural, electronic, and optical properties of CaCO3 aragonite SK Medeiros, EL Albuquerque, FF Maia Jr, EWS Caetano, VN Freire
Chemical Physics Letters 430 (4-6), 293-296, 2006
52 2006 Quantum molecular modelling of ibuprofen bound to human serum albumin DS Dantas, JIN Oliveira, JXL Neto, RF da Costa, EM Bezerra, VN Freire, ...
RSC Advances 5 (61), 49439-49450, 2015
50 2015 Antipsychotic haloperidol binding to the human dopamine D3 receptor: Beyond docking through QM/MM refinement toward the design of improved schizophrenia medicines G Zanatta, G Nunes, EM Bezerra, RF da Costa, A Martins, EWS Caetano, ...
ACS Chemical Neuroscience 5 (10), 1041-1054, 2014
43 2014 Optical absorption and electronic band structure first-principles calculations of MZS Flores, VN Freire, RP Dos Santos, GA Farias, EWS Caetano, ...
Physical Review B—Condensed Matter and Materials Physics 77 (11), 115104, 2008
43 2008 CdXO3 (X= C, Si, Ge, Sn, Pb) electronic band structures CA Barboza, JM Henriques, EL Albuquerque, EWS Caetano, VN Freire, ...
Chemical Physics Letters 480 (4-6), 273-277, 2009
40 2009 