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DFT
20
"Chemical reactivity and spectroscopy explored from QM/MM molecular dynamics simulations using the LIO code" (2018) Marcolongo, J.P.;Zeida, A.;Semelak, J.A. (...)Scherlis, D.A. Frontiers in Chemistry. 6(MAR)
"Alkylation of 2- and 3-alkoxycarbonyl-4-quinolinones. DFT study on the regioselectivity" (2017) Shmidt, M.S.;Arroyo Mañez, P.;Stortz, C.A. (...)Blanco, M.M. Journal of Molecular Structure. 1128:142-150
"A quantum-mechanics molecular-mechanics scheme for extended systems" (2016) Hunt, D.; Sanchez, V.M.; Scherlis, D.A. Journal of Physics Condensed Matter. 28(33)
"A DFT study of phenol adsorption on a low doping Mn-Ce composite oxide model" (2015) Díalessandro, O.;Pintos, D.G.;Juan, A. (...)Sambeth, J. Applied Surface Science. 359:14-20
"Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage" (2014) López-Corral, I.; Irigoyen, B.; Juan, A. International Journal of Hydrogen Energy. 39(16):8780-8790
"Bonding in PdH2 and Pd2H2 systems adsorbed on carbon nanotubes: Implications for hydrogen storage" (2014) López-Corral, I.; Irigoyen, B.; Juan, A. International Journal of Hydrogen Energy. 39(16):8780-8790
"ARXPS and DFT studies of thermally induced Pb surface segregation on Au/Cu alloys" (2014) Völker, E.; Williams, F.J.; Jacob, T.; Schiffrin, D.J. Journal of Alloys and Compounds. 586:475-478
"ARXPS and DFT studies of thermally induced Pb surface segregation on Au/Cu alloys" (2014) Völker, E.; Williams, F.J.; Jacob, T.; Schiffrin, D.J. Journal of Alloys and Compounds. 586:475-478
"Topological properties of some PhSeX compounds" (2012) Okulik, N.B.; Jubert, A.H.; Castro, E.A. Journal of Molecular Modeling. 18(3):913-920
"Theoretical insight into the hydroxylamine oxidoreductase mechanism" (2008) Fernández, M.L.; Estrin, D.A.; Bari, S.E. Journal of Inorganic Biochemistry. 102(7):1523-1530
"Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin" (2007) Jubert, A.H.;Alegre, M.L.;Diez, R.P. (...)Szewczuk, V.D. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 66(4-5):1208-1221
"A comparative study of the influence of some protecting groups on the reactivity of d-glucosamine acceptors with a galactofuranosyl donor" (2006) Bohn, M.L.; Colombo, M.I.; Stortz, C.A.; Rúveda, E.A. Carbohydrate Research. 341(9):1096-1104
"Dioxygen affinity in heme proteins investigated by computer simulation" (2006) Marti, M.A.;Crespo, A.;Capece, L. (...)Estrin, D.A. Journal of Inorganic Biochemistry. 100(4):761-770
"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038
"Non-empirical calculations of NMR indirect carbon-carbon coupling constants: 1. Three-membered rings" (2002) Krivdin, L.B.; Sauer, S.P.A.; Peralta, J.E.; Contreras, R.H. Magnetic Resonance in Chemistry. 40(3):187-194
"Structure and spin-state energetics of an iron porphyrin model: An assessment of theoretical methods" (2002) Scherlis, D.A.; Estrin, D.A. International Journal of Quantum Chemistry. 87(3):158-166
"NMR 3J(C1,H3) couplings in 1-X-bicyclo[1.1.1]pentanes. FPT-DFT and NBO studies of hyperconjugative interactions and heavy atom substituent effects" (2001) Barone, V.; Peralta, J.E.; Contreras, R.H. Journal of Computational Chemistry. 22(14):1615-1621
"Structure, solvation, and bonding in pentacyano(L) ferrate (II) ions (L=aliphatic amine): A density functional study" (2001) Gonz ález-Lebrero, M.C.; Turjanski, A.G.; Olabe, J.A.; Estrin, D.A. Journal of Molecular Modeling. 7(7):201-206
"On the convergence of FPT-DFT calculations of the Fermi contact contribution to NMR coupling constants" (2000) Peralta, J.E.; Ruiz De Azúa, M.C.; Contreras, R.H. Theoretical Chemistry Accounts. 105(2):165-168