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711 to 720 of 3,240 Results
input_examples.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 17.8 KB - MD5: e596ac9f2af72ebcfc0042a610efd630
Inputs used for the calculations
MBH_2CV_dihedral-pos-1_system.xyz.gz
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
Gzip Archive - 1.0 GB - MD5: 334a22f346e13f182f12a8c0d89c1d33
XYZ trajectory of the conformational search in water using WTMD
mbh_nmr.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 402.9 MB - MD5: 0990d6e64d77dfd26228e1635580bbfa
NMR on-flow kinetic experimental data
md_trajectories.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 3.6 GB - MD5: 31340a919cd3f57cecdfd7b90d25e1f5
XYZ trajectories of the AIMD simulations
raw_energies_R_substituents.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 1.4 KB - MD5: b0b98357e8bb033b58d72eee88910b11
Relative_energies_R_substituents.xls
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
MS Excel Spreadsheet - 6.0 KB - MD5: e8e178e0efe55102fc98349ef511b848
thermodynamic_integration.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 835.6 KB - MD5: 4a21564eb428aa4b9954eab2068feba7
transition_states_coordinates.zip
Jan 27, 2026 - Project regarding the rate-determining step of the Morita-Baylis-Hillmann reaction in water using well-tempered metadynamics
ZIP Archive - 6.5 KB - MD5: 170b121f4c2b83aa65b951455ab6532b
XYZ coordinates of the transition states obtained from well-tempered metadynamics
Conjunto de dados de atributos físico-químicos do solo sob diferentes sistemas de preparo e plantas de cobertura em cultivo de cana-de-açúcar
Jan 27, 2026
Noronha, Renato López; Souza, Zigomar Menezes de; Lovera, Lenon Henrique, 2026, "Conjunto de dados de atributos físico-químicos do solo sob diferentes sistemas de preparo e plantas de cobertura em cultivo de cana-de-açúcar", https://doi.org/10.25824/redu/BU3CYK, Repositório de Dados de Pesquisa da Unicamp, V1, UNF:6:SaklJD8AuIy18nLyBV/77w== [fileUNF]
Este conjunto de dados contém os resultados de um experimento de campo conduzido ao longo de três ciclos produtivos de cana-de-açúcar (cana-planta e duas socas, safras 2015/16 a 2017/18) no município de Ibitinga, São Paulo, Brasil. O objetivo foi avaliar o impacto da interação en...
productivity_sugarcane.tab
Jan 27, 2026 - Conjunto de dados de atributos físico-químicos do solo sob diferentes sistemas de preparo e plantas de cobertura em cultivo de cana-de-açúcar
Tabular Data - 1.4 KB - 4 Variables, 39 Observations - UNF:6:fsrU8tULi4ctzEr11WaVPA==
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