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| Preview | Issue Date | Title | Author(s) | Advisor | Type |
| 2010 | A theoretical and spectroscopic study of conformational structures of piroxicam | de Souza, KF; Martins, JA; Pessine, FBT; Custodio, R | - | Artigo de periódico |
| 2012 | CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections | Ribeiro, M., Jr.; Ferreira, L. G.; Fonseca, L. R. C.; Ramprasad, R. | - | Artigo de periódico |
| 2018 | Theoretical evaluation of chemical substitutions along the main chain of poly(3-hexylthienylene-vinylene) for solar cell applications | Roldao, Juan Carlos; Oliveira, Eliezer Fernando; Sato, Fernando; Lavarda, Francisco Carlos | - | Artigo |
| 2018 | Exfoliation of a non-van der Waals material from iron ore hematite | Balan, Aravind Puthirath; Radhakrishnan, Sruthi; Woellner, Cristiano F.; Sinha, Shyam K.; Deng, Liangzi; de los Reyes, Carlos; Rao, Banki Manmadha; Paulose, Maggie; Neupane, Ram; Apte, Amey; Kochat, Vidya; Vajtai, Robert; Harutyunyan, Avetik R.; Chu, Ching-Wu; Costin, Gelu; Galvão, Douglas S.; Marti, Angel A.; van Aken, Peter A.; Varghese, Oomman K.; Tiwary, Chandra Sekhar; Iyer, Anantharaman Malie Madom Ramaswamy; Ajayan, Pulickel M. | - | Artigo |
| 2018 | Quasiparticle bands and optical properties of SnSe from an ab initio approach | Meléndez, Juan J.; González-Romero, Robert L.; Antonelli, Alex | - | Artigo |
| 2012 | Synthesis, spectroscopic characterization, DFT studies and antibacterial assays of a novel silver(I) complex with the anti-inflammatory nimesulide | de Paiva, REF; Abbehausen, C; Gomes, AF; Gozzo, FC; Lustri, WR; Formiga, ALB; Corbi, PP | - | Artigo de periódico |
| 2012 | DFT calculation of core- and valence-shell electron excitation and ionization energies of 2,1,3-benzothiadiazole C6H4SN2, 1,3,2,4-benzodithiadiazine C6H4S2N2, and 1,3,5,2,4-benzotrithiadiazepine C6H4S3N2 | Takahata, Y; Chong, DP | - | Artigo de periódico |
| 2019 | Elastic properties of graphyne-based nanotubes | Sousa, J. M. de; Bizao, R. A.; Sousa Filho, V. P.; Aguiar, A. L.; Coluci, V. R.; Pugno, N. M.; Girao, E. C.; Souza Filho, A. G.; Galvão, D. S. | - | Artigo |
| 2014 | Robust ferromagnetism in the compressed permanent magnet Sm2Co17 | Jeffries, J. R.; Veiga, L. S. I.; Fabbris, G.; Haskel, D.; Huang, P.; Butch, N. P.; McCall, S. K.; Holliday, K.; Jenei, Z.; Xiao, Y.; Chow, P. | - | Artigo |
| 2017 | Thermodynamic DFT analysis of natural gas | Neto, A. F. G.; Huda, M. N.; Marques, F. C.; Borges, R. S.; Neto, A. M. J. C. | - | Artigo |
| 2017 | Ab Initio investigation of the role of CO adsorption on the physical properties of 55-atom PtCo nanoalloys | Guedes-Sobrinho, D.; Freire, R. L. H.; Chaves, A. S.; Silva, J. L. F. da | - | Artigo |
| 2017 | Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n=2-15): a density functional theory investigation | Chaves, A. S.; Piotrowski, M. J.; Silva, J. L. F. da | - | Artigo |
| 2017 | Thermodynamic equilibria in carbon nitride photocatalyst materials and conditions for the existence of graphitic carbon nitride g-C3N4 | Botari, T.; Huhn, W. P.; Lau, V. W.-H.; Lotsch, B. V.; Blum, V. | - | Artigo |
| 2017 | "Inverted'' porphyrins: a distorted adsorption geometry of free-base porphyrins on Cu(111) | Lepper, M.; Köbl, J.; Schmitt, T.; Gurrath, M.; Siervo, A. de; Schneider, M. A.; Steinrück, H.-P.; Meyer, B.; Marbach, H.; Hieringer, W. | - | Artigo |
| 2017 | Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au-55 and Pt-55 nanoclusters | Guedes-Sobrinho, D.; Chaves, A. S.; Piotrowski, M. J.; Silva, J. L. F. da | - | Artigo |
| 2017 | Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface | Zornio, B. F.; Silva, E. Z. da; San-Miguel, M. A. | - | Artigo |
| 2018 | Cobalt-catalyzed stereoselective synthesis of 2,5-trans-THF nitrile derivatives as a platform for diversification: development and mechanistic studies | Ali, Sajjad; Milanezi, Henrique; Alves, Tânia M. F.; Tormena, Cláudio Francisco; Ferreira, Marco A. B. | - | Artigo |
| 2018 | Estimating the individual spectroscopic properties of three unique euIII sites in a coordination polymer | Monteiro, Jorge H. S. K.; Dutra, JoséD. L.; Freire, Ricardo O.; Formiga, AndréL. B.; Mazali, Italo O.; Bettencourt-Dias, Ana de; Sigoli, Fernando A. | - | Artigo |
| 2018 | Employing small polyfunctionalized molecules for a diastereoselective synthesis of highly substituted indolines | Fernandes, Fábio de Souza; Cormanich, Rodrigo A.; Zeoly, Lucas A.; Formiga, André Luiz B.; Coelho, Fernando | - | Artigo |
| 2020 | Density-functional theory prediction of the elastic constants of ice I-h | Rego, J. S.; Koning, M. de | - | Artigo |
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