| 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 | 129 | 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 | 111 | 2014 |
| 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 | 102 | 2012 |
| 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 |
| 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 | 80 | 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 | 78 | 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 | 73 | 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 -aspartic acid anhydrous crystals: Charge carrier effective masses point to semiconducting behavior AM Silva, BP Silva, FAM Sales, VN Freire, E Moreira, UL Fulco, ... Physical Review B—Condensed Matter and Materials Physics 86 (19), 195201, 2012 | 63 | 2012 |
| Polarized Raman, FTIR, and DFT study of Na2Ti3O7 microcrystals FLR Silva, AAA Filho, MB da Silva, K Balzuweit, JL Bantignies, ... Journal of Raman Spectroscopy 49 (3), 538-548, 2018 | 62 | 2018 |
| 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 | 61 | 2011 |
| 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 | 58 | 2015 |
| 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 | 55 | 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 | 55 | 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 | 53 | 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 | 52 | 2015 |
| Optical absorption and electronic band structure first-principles calculations of -glycine crystals MZS Flores, VN Freire, RP Dos Santos, GA Farias, EWS Caetano, ... Physical Review B—Condensed Matter and Materials Physics 77 (11), 115104, 2008 | 45 | 2008 |
| 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 |
| DFT Calculations with van der Waals Interactions of Hydrated Calcium Carbonate Crystals CaCO3·(H2O, 6H2O): Structural, Electronic, Optical, and Vibrational … SN Costa, VN Freire, EWS Caetano, FF Maia Jr, CA Barboza, UL Fulco, ... The Journal of Physical Chemistry A 120 (28), 5752-5765, 2016 | 40 | 2016 |
