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161“…We report studies of the correlated excited states of coronene and substituted coronene within the Pariser–Parr–Pople (PPP) correlated [Formula: see text]-electron model employing the symmetry-adapted density matrix renormalization group technique. …”
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164por Townsend, Kile S., Johnson, Philip J., Donnelly, Lindsay L., LaCarrubba, Alison M., Lattimer, James C., Havis, Brett, Springer, Nora L., Kim, Dae Y.“…Results of flow cytometry and PCR for antigen receptor rearrangement (PARR) were consistent with a B cell lymphoproliferative disorder, likely chronic lymphocytic leukemia (CLL). …”
Publicado 2023
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165por Carnaroglio, Diego, Martina, Katia, Palmisano, Giovanni, Penoni, Andrea, Domini, Claudia, Cravotto, Giancarlo“…The protocol has been optimized under microwave irradiation and the scale-up experiment has been conducted under conventional conditions in a Parr reactor. The final compounds were isolated after simple filtration in almost quantitative overall yields which makes this procedure facile and rapid to execute.…”
Publicado 2013
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166“…The determination of the active sites for the molecules has been achieved by resorting some descriptors within Molecular Electron Density Theory (MEDT) like the Dual Descriptor and the Parr functions. Phallosacin has been found as the most reactive of the peptides on the basis of the calculated Global Reactivity Descriptors. …”
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167por Alkorta, Ibon, Claramunt, Rosa M., Elguero, José, Gutiérrez-Puebla, Enrique, Monge, M. Ángeles, Reviriego, Felipe, Roussel, Christian“…Theoretically, calculations with gauge-invariant atomic orbitals (GIAOs) at the Becke three-parameter (exchange) Lee–Yang–Parr B3LYP/6-311++G(d,p) level have provided a sound basis for the experimental observations. …”
Publicado 2022
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168“…Approximately 0.20 g of NDF residues from 16 feeds (corn silage, n = 2; grass hay, n = 2; alfalfa hay, n = 2; wheat straw, n = 1; cottonseed hulls, n = 1; soyhulls, n = 1; distillers dried grains with solubles, n = 1; and total mixed ration, n = 6) and 34 fecal samples were collected. A bomb calorimeter (Parr 6400 Calorimeter, Parr Instrument Company) was used to determine concentration of GE in each NDF residue sample. …”
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169por Valente, Pâmela Cristina Lopes Gurgel, Peleteiro, Maria Conceição, Carvalho, Sandra, Leal, Rodolfo Oliveira, Pomba, Constança, Duarte, António, Correia, Jorge“…Co-expression was examined in conjunction with the PARR result in the presence of T-cell monoclonal rearrangement.…”
Publicado 2022
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171por Parr, EdwardEnlace del recurso
Publicado 2012
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172“…Moreover, the active sites for nucleophilic and electrophilic attacks have been identified through Fukui function indices, the dual descriptor Δf(r) and the electrophilic and nucleophilic Parr functions. The results could be of interest as a starting point for the study of large peptides where the calculation of the radical cation and anion of each system may be computationally harder and costly.…”
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173por García-Pérez, Diana, López, Concepción, Claramunt, Rosa M., Alkorta, Ibon, Elguero, José“…Gauge-Independent Atomic Orbital (GIAO)/Becke, 3-parameter, Lee-Yang-Parr (B3LYP)/6-311++G(d,f) calculated (19)F chemical shifts of the minimum energy conformations satisfactorily agree with the experimental data. …”
Publicado 2017
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174“…The active sites for nucleophilic and electrophilic attacks have been chosen by relating them to the Fukui function indices, the dual descriptor [Formula: see text] and the electrophilic and nucleophilic Parr functions. The validity of “Koopmans’ theorem in DFT” has been assessed by means of a comparison between the descriptors calculated through vertical energy values and those arising from the HOMO and LUMO values.…”
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180por Anil Meera, Ajith, Novicky, Filip, Parr, Thomas, Friston, Karl, Lanillos, Pablo, Sajid, NoorEnlace del recurso
Publicado 2022
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