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Quantum chemical calculations

12

"Determination of the Local Electric Field at Au/SAM Interfaces Using the Vibrational Stark Effect" (2017) Staffa, J.K.;Lorenz, L.;Stolarski, M. (...)Hildebrandt, P. Journal of Physical Chemistry C. 121(40):22274-22285

"A combined crystallographic, thermal, Raman and computational study on polymorphism and phase transition in 1-(4-hexyloxy-3-hydroxyphenyl)ethanone" (2017) Suárez, S.;Manzano, V.E.;Fantoni, A.C. (...)Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 73(12):1137-1143

"Supramolecular self-assembly of a new multi-conformational Schiff base through hydrogen bonds: Crystal structure, spectroscopic and theoretical investigation" (2017) Rocha, M.;Di Santo, A.;Echeverría, G.A. (...)Gil, D.M. Journal of Molecular Structure. 1133:24-36

"Supramolecular self-assembly of a new multi-conformational Schiff base through hydrogen bonds: Crystal structure, spectroscopic and theoretical investigation" (2017) Rocha, M.;Di Santo, A.;Echeverría, G.A. (...)Gil, D.M. Journal of Molecular Structure. 1133:24-36

"Aromatic nucleophilic substitution in aprotic solvents using hydrogen-bonded biological amines. Kinetic studies and quantum chemical calculations" (2016) Alvaro, C.E.S.;Bergero, F.D.;Bolcic, F.M. (...)Sbarbati Nudelman, N. Journal of Physical Organic Chemistry. 29(11):565-573

"Gas phase structure and reactivity of doubly charged microhydrated calcium(II)-catechol complexes probed by infrared spectroscopy" (2014) Butler, M.; Mañez, P.A.; Cabrera, G.M.; Maître, P. Journal of Physical Chemistry A. 118(27):4942-4954

"Differentiation of isomeric hydroxypyridine N-Oxides using metal complexation and electrospray ionization mass spectrometry" (2011) Butler, M.; Manez, P.A.; Cabrera, G.M. Journal of the American Society for Mass Spectrometry. 22(3):545-556

"An experimental and computational study on the dissociation behavior of hydroxypyridine N-oxides in atmospheric pressure ionization mass spectrometry" (2010) Butler, M.; Mañez, P.A.; Cabrera, G.M. Journal of Mass Spectrometry. 45(5):536-544

"Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain" (2010) Di Lella, S.; Petruk, A.A.; De Armiño, D.J.A.; Álvarez, R.M.S. Journal of Molecular Structure. 978(1-3):220-228

"Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain" (2010) Di Lella, S.; Petruk, A.A.; De Armiño, D.J.A.; Álvarez, R.M.S. Journal of Molecular Structure. 978(1-3):220-228

"Excited state hydrogen transfer dynamics in substituted phenols and their complexes with ammonia: π π * -π σ*energy gap propensity and ortho-substitution effect" (2010) Pino, G.A.;Oldani, A.N.;Marceca, E. (...)Jouvet, C. Journal of Chemical Physics. 133(12)

"Treatments of non-nuclear attractors within the theory of atoms in molecules" (2005) Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. Chemical Physics Letters. 407(4-6):379-383

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