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Material Type: Artigo
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Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systemsAndrade, Xavier ; Strubbe, David ; De Giovannini, Umberto ; Larsen, Ask Hjorth ; Oliveira, Micael J. T ; Alberdi-Rodriguez, Joseba ; Varas, Alejandro ; Theophilou, Iris ; Helbig, Nicole ; Verstraete, Matthieu J ; Stella, Lorenzo ; Nogueira, Fernando ; Aspuru-Guzik, Alán ; Castro, Alberto ; Marques, Miguel A. L ; Rubio, AngelPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (47), p.31371-31396 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
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Material Type: Artigo
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The quantum Jarzynski inequality for superconducting optical cavitiesde Paula, Josiane Oliveira Rezende ; de Faria, J. G. Peixoto ; de Oliveira, J. G. G. ; de Carvalho Falcão, Ricardo ; Oliveira, Adélcio C.The European physical journal. D, Atomic, molecular, and optical physics, 2021, Vol.75 (1), Article 30 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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New ethionamide boosters and EthR2: structural and energetic analysisVianna, J. F ; Bezerra, K. S ; Lima Costa, A. H ; Barbosa, E. D ; Lima Neto, J. X ; Oliveira, J. I. N ; Freire, V. N ; Fulco, U. LPhysical chemistry chemical physics : PCCP, 2021-10, Vol.23 (4), p.23233-23241 [Periódico revisado por pares]Texto completo disponível |
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Material Type: Artigo
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Stochastic thermodynamics and entropy production of chemical reaction systemsTomé, Tânia ; de Oliveira, Mário J.The Journal of chemical physics, 2018-06, Vol.148 (22), p.224104-224104 [Periódico revisado por pares]United StatesTexto completo disponível |
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Material Type: Artigo
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DFT investigation of the solid-state properties and Hirshfeld surface analysis of antidiabetic drugs: Acetohexamide and TolazamideAraújo, R.L. ; Lima Neto, J.X. ; Fulco, U.L. ; Oliveira, J.I.N. ; Lyra, M.L. ; Manzoni, V.Chemical physics letters, 2023-12, Vol.833, p.140934, Article 140934 [Periódico revisado por pares]Texto completo disponível |
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Material Type: Artigo
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In silico approach of modified melanoma peptides and their immunotherapeutic potentialPereira, A C L ; Bezerra, K S ; Santos, J L S ; I N Oliveira, J ; Freire, V N ; Fulco, U LPhysical chemistry chemical physics : PCCP, 2021-02, Vol.23 (4), p.2836-2845 [Periódico revisado por pares]EnglandTexto completo disponível |
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Material Type: Artigo
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Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculationsAraújo, R.L. ; Lima Neto, J.X. ; Henriques, J.M. ; Tromer, R.M. ; Barboza, C.A. ; Oliveira, J.I.N. ; Fulco, U.L.Chemical physics letters, 2020-12, Vol.761, p.138033, Article 138033 [Periódico revisado por pares]Elsevier B.VTexto completo disponível |
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Material Type: Artigo
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Lattice model for biaxial and uniaxial nematic liquid crystalsSauerwein, Ricardo A. ; de Oliveira, Mário J.The Journal of chemical physics, 2016-05, Vol.144 (19), p.194904-194904 [Periódico revisado por pares]United StatesTexto completo disponível |
9 |
Material Type: Artigo
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Insights into colour-tuning of chlorophyll optical response in green plantsJornet-Somoza, Joaquim ; Alberdi-Rodriguez, Joseba ; Milne, Bruce F ; Andrade, Xavier ; Marques, Miguel A L ; Nogueira, Fernando ; Oliveira, Micael J T ; Stewart, James J P ; Rubio, AngelPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (40), p.26599-26606 [Periódico revisado por pares]England: Royal Society of ChemistryTexto completo disponível |
10 |
Material Type: Artigo
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Computational Benchmarking for Ultrafast Electron Dynamics: Wave Function Methods vs Density Functional TheoryOliveira, Micael J. T ; Mignolet, Benoit ; Kus, Tomasz ; Papadopoulos, Theodoros A ; Remacle, F ; Verstraete, Matthieu JJournal of chemical theory and computation, 2015-05, Vol.11 (5), p.2221-2233 [Periódico revisado por pares]United States: American Chemical SocietyTexto completo disponível |