Browsing by Subject Density functional theory

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PreviewIssue DateTitleAuthor(s)AdvisorType
2010A theoretical and spectroscopic study of conformational structures of piroxicamde Souza, KF; Martins, JA; Pessine, FBT; Custodio, R-Artigo de periódico
2012CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy correctionsRibeiro, M., Jr.; Ferreira, L. G.; Fonseca, L. R. C.; Ramprasad, R.-Artigo de periódico
2018Theoretical evaluation of chemical substitutions along the main chain of poly(3-hexylthienylene-vinylene) for solar cell applicationsRoldao, Juan Carlos; Oliveira, Eliezer Fernando; Sato, Fernando; Lavarda, Francisco Carlos-Artigo
2018Exfoliation of a non-van der Waals material from iron ore hematiteBalan, 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
2018Quasiparticle bands and optical properties of SnSe from an ab initio approachMeléndez, Juan J.; González-Romero, Robert L.; Antonelli, Alex-Artigo
2012Synthesis, spectroscopic characterization, DFT studies and antibacterial assays of a novel silver(I) complex with the anti-inflammatory nimesulidede Paiva, REF; Abbehausen, C; Gomes, AF; Gozzo, FC; Lustri, WR; Formiga, ALB; Corbi, PP-Artigo de periódico
2012DFT 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 C6H4S3N2Takahata, Y; Chong, DP-Artigo de periódico
2019Elastic properties of graphyne-based nanotubesSousa, 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
2014Robust ferromagnetism in the compressed permanent magnet Sm2Co17Jeffries, 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
2017Thermodynamic DFT analysis of natural gasNeto, A. F. G.; Huda, M. N.; Marques, F. C.; Borges, R. S.; Neto, A. M. J. C.-Artigo
2017Ab Initio investigation of the role of CO adsorption on the physical properties of 55-atom PtCo nanoalloysGuedes-Sobrinho, D.; Freire, R. L. H.; Chaves, A. S.; Silva, J. L. F. da-Artigo
2017Evolution 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 investigationChaves, A. S.; Piotrowski, M. J.; Silva, J. L. F. da-Artigo
2017Thermodynamic equilibria in carbon nitride photocatalyst materials and conditions for the existence of graphitic carbon nitride g-C3N4Botari, 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
2017Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au-55 and Pt-55 nanoclustersGuedes-Sobrinho, D.; Chaves, A. S.; Piotrowski, M. J.; Silva, J. L. F. da-Artigo
2017Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surfaceZornio, B. F.; Silva, E. Z. da; San-Miguel, M. A.-Artigo
2018Cobalt-catalyzed stereoselective synthesis of 2,5-trans-THF nitrile derivatives as a platform for diversification: development and mechanistic studiesAli, Sajjad; Milanezi, Henrique; Alves, Tânia M. F.; Tormena, Cláudio Francisco; Ferreira, Marco A. B.-Artigo
2018Estimating the individual spectroscopic properties of three unique euIII sites in a coordination polymerMonteiro, Jorge H. S. K.; Dutra, JoséD. L.; Freire, Ricardo O.; Formiga, AndréL. B.; Mazali, Italo O.; Bettencourt-Dias, Ana de; Sigoli, Fernando A.-Artigo
2018Employing small polyfunctionalized molecules for a diastereoselective synthesis of highly substituted indolinesFernandes, Fábio de Souza; Cormanich, Rodrigo A.; Zeoly, Lucas A.; Formiga, André Luiz B.; Coelho, Fernando-Artigo
2020Density-functional theory prediction of the elastic constants of ice I-hRego, J. S.; Koning, M. de-Artigo