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Chemical bonds
60
"Crystallographic and computational study of a network composed of [ZnCl4]2- anions and triply protonated 4′-functionalized terpyridine cations" (2017) Granifo, J.; Suárez, S.; Boubeta, F.; Baggio, R. Acta Crystallographica Section C: Structural Chemistry. 73(12):1121-1130
"Exhaustive rotamer search of the 4C1 conformation of α- and β-D-galactopyranose" (2017) Del Vigo, E.A.; Marino, C.; Stortz, C.A. Carbohydrate Research. 448:136-147
"Direct Irradiaton of Aryl Sulfides: Homolytic Fragmentation and Sensitized S-Oxidation" (2017) Bonesi, S.M.;Crespi, S.;Merli, D. (...)Albini, A. Journal of Organic Chemistry. 82(17):9054-9065
"Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone" (2016) Samiee, F.; Pedron, F.N.; Estrin, D.A.; Trevani, L. Journal of Physical Chemistry B. 120(40):10547-10552
"Late stage trifluoromethylthiolation strategies for organic compounds" (2016) Barata-Vallejo, S.; Bonesi, S.; Postigo, A. Organic and Biomolecular Chemistry. 14(30):7150-7182
"Fluorination methods in drug discovery" (2016) Yerien, D.E.; Bonesi, S.; Postigo, A. Organic and Biomolecular Chemistry. 14(36):8398-8427
"Propylene adsorption on a nonstoichiometric VSbO4(110) surface" (2015) Seitz, H.;Luna, C.;Juan, A. (...)Irigoyen, B. Journal of Physical Chemistry C. 119(9):4967-4975
"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
"Z-sinapinic acid: The change of the stereochemistry of cinnamic acids as rational synthesis of a new matrix for carbohydrate MALDI-MS analysis" (2013) Salum, M.L.; Itovich, L.M.; Erra-Balsells, R. Journal of Mass Spectrometry. 48(11):1160-1169
"Complete reaction mechanism of indoleamine 2,3-dioxygenase as revealed by QM/MM simulations" (2012) Capece, L.;Lewis-Ballester, A.;Yeh, S.-R. (...)Marti, M.A. Journal of Physical Chemistry B. 116(4):1401-1413
"Carbonylation of main-group organometallic compounds" (2010) Nudelman, N. The Chemistry of Double-Bonded Functional Groups. 2:799-962
"Topology of the electron density in open-shell systems" (2010) Lobayan, R.M.;Alcoba, D.R.;Bochicchio, R.C. (...)Lain, L. Journal of Physical Chemistry A. 114(2):1200-1206
"Different radical initiation techniques of hydrosilylation reactions of multiple bonds in water: Dioxygen initiation" (2010) Postigo, A.; Nudelman, N.S. Journal of Physical Organic Chemistry. 23(10):910-914
"Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs" (2010) Contreras, R.H.;Gotelli, G.;Ducati, L.C. (...)Tormena, C.F. Journal of Physical Chemistry A. 114(2):1044-1051
"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
"(Me3Si)3SiH-mediated intermolecular radical perfluoroalkylation reactions of olefins in water" (2010) Barata-Vallejo, S.; Postigo, A. Journal of Organic Chemistry. 75(18):6141-6148
"Evaluation of the molecular polarizability using the IPPP-CLOPPA-INDO/S method. Application to molecules of biological interest" (2008) Botek, E.;Giribet, C.;De Azua, M.R. (...)Bernik, D. Journal of Physical Chemistry A. 112(30):6992-6998
"Evidence for NL1-independent nuclear translocation of the mineralocorticoid receptor" (2007) Pilipuk, G.P.; Vinson, G.P.; Sanchez, C.G.; Galigniana, M.D. Biochemistry. 46(5):1389-1397
"Synthesis of non-glycosidic 4,6′-thioether-linked disaccharides as hydrolytically stable glycomimetics" (2007) Uhrig, M.L.; Szilágyi, L.; Kövér, K.E.; Varela, O. Carbohydrate Research. 342(12-13):1841-1849
"Laplacian field of the effectively unpaired electron density: Determination of many-body effects on electron distributions" (2007) Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A. Journal of Physical Chemistry A. 111(16):3166-3172
"Theoretical Karplus relationships for vicinal coupling constants around χ1 in Valine" (2007) Suardíaz, R.;Pérez, C.;García de la Vega, J.M. (...)Contreras, R.H. Chemical Physics Letters. 442(1-3):119-123
"Experimental and theoretical study of hyperconjugative interaction effects on NMR1JCH scalar couplings" (2006) Contreras, R.H.;Esteban, Á.L.;Díez, E. (...)Tormena, C.F. Journal of Physical Chemistry A. 110(12):4266-4275
"Complex intermediates in the NO insertion reactions into lithium amides" (2006) Vázquez, A.; Nudelman, N.S. Journal of Physical Organic Chemistry. 19(11):748-751
"Dynamics of ion exchange between self-assembled redox polyelectrolyte multilayer modified electrode and liquid electrolyte" (2006) Grumelli, D.E.; Garay, F.; Barbero, C.A.; Calvo, E.J. Journal of Physical Chemistry B. 110(31):15345-15352
"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
"Nitric oxide interaction with cytochrome c′ and its relevance to guanylate cyclase. Why does the iron histidine bond break?" (2005) Martí, M.A.;Capece, L.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 127(21):7721-7728
"Energy decompositions according to physical space partitioning schemes" (2005) Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C. Journal of Chemical Physics. 122(7)
"Electron-density topology in molecular systems: Paired and unpaired densities" (2005) Lobayan, R.M.; Bochicchio, R.C.; Lain, L.; Torre, A. Journal of Chemical Physics. 123(14)
"Determination of three-center bond indices from population analyses: A fuzzy atom treatment" (2005) Torre, A.; Alcoba, D.R.; Lain, L.; Bochicchio, R.C. Journal of Physical Chemistry A. 109(29):6587-6591
"A study of the partitioning of the first-order reduced density matrix according to the theory of atoms in molecules" (2005) Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. Journal of Chemical Physics. 123(14)
"Comparative performance of MM3(92) and two Tinker™ MM3 versions for the modeling of carbohydrates" (2005) Stortz, C.A. Journal of Computational Chemistry. 26(5):471-483
"D-wave superconductivity in the effective extended Hubbard model for cuprates" (2004) Arrachea, L.; Aligia, A.A. Proceedings of the International Conference on Materials. 408-410(1-4):224-225
"Studies of population analysis at the correlated level: Determination of three-center bond indices" (2004) Lain, L.; Torre, A.; Bochicchio, R. Journal of Physical Chemistry A. 108(18):4132-4137
"Anomeric effect on geminal and vicinal JHH NMR coupling constants" (2004) Tormena, C.F.; Rittner, R.; Contreras, R.H.; Peralta, J.E. Journal of Physical Chemistry A. 108(38):7762-7768
"Steroid Hormones Induce bcl-X Gene Expression through Direct Activation of Distal Promoter P4" (2004) Viegas, L.R.;Vicent, G.P.;Barañao, J.L. (...)Pecci, A. Journal of Biological Chemistry. 279(11):9831-9839
"Pulsed electric fields effects on the molecular structure and gelation of β-lactoglobulin concentrate and egg white" (2004) Perez, O.E.; Pilosof, A.M.R. Food Research International. 37(1):102-110
"Epoxy networks modified by a new class of oligomeric silsesquioxanes bearing multiple intramolecular rings formed through Si-O-C bonds" (2004) Dell'Erba, I.E.;Fasce, D.P.;Williams, R.J.J. (...)Nonami, H. Macromolecular Materials and Engineering. 289(4):315-323
"Bond orders and their relationships with cumulant and unpaired electron densities" (2003) Torre, A.; Lain, L.; Bochicchio, R. Journal of Physical Chemistry A. 107(1):127-130
"The spin—orbit/Fermi contact effect on 13C substituent chemical shifts in 1-halo-bicyclo[1.1.1]pentanes" (2003) Barone, V.; Contreras, R.H.; Díez, E.; Esteban, A. Molecular Physics. 101(9):1297-1301
"Determination of Atomic Valence Indices from Population Analyses at Correlated Level" (2003) Bochicchio, R.; Lain, L.; Torre, A. Journal of Computational Chemistry. 24(15):1902-1909
"Cleavage of cyclopropyl ketones mediated by alkylmercury(II) hydrides" (2002) Di Chenna, P.H.; André Ferrara; Ghini, A.A.; Burton, G. Journal of the Chemical Society. Perkin Transactions 1. 2(2):227-231
"DFT calculation of NMR JFF spin-spin coupling constants in fluorinated pyridines" (2002) Barone, V.; Peralta, J.E.; Contreras, R.H.; Snyder, J.P. Journal of Physical Chemistry A. 106(23):5607-5612
"On the nature of C-Li bonding in lithiated hydrocarbons and lithiocarbons" (2002) Ponec, R.;Roithová, J.;Gironés, X. (...)Bochicchio, R. Journal of Physical Chemistry A. 106(6):1019-1025
"A pyrazine bis-adduct of a binuclear rhodium(II) carboxylate containing 3,4,5-triethoxybenzoate as the equatorial ligand" (2002) Castro, M.A.;Chaia, Z.D.;Piro, O.E. (...)Rusjan, M. Acta Crystallographica Section C: Crystal Structure Communications. 58(7):m393-m395
"A complex containing three different kinds of Ru-N bonds: Ethoxydinitro-nitrosyl(N, N, N′, N′-tetramethylethylenediamine-κ 2N, N′)ruthenium(II)" (2002) Albores, P.;Chaia, Z.D.;Baraldo, L. (...)Piro, O.E. Acta Crystallographica Section C: Crystal Structure Communications. 58(4):m235-m236
"Generation of Sequence-specific, High Affinity Anti-DNA Antibodies" (2001) Cerutti, M.L.; Centeno, J.M.; Goldbaum, F.A.; De Prat-Gay, G. Journal of Biological Chemistry. 276(16):12769-12773
"Rearrangement of 18-iodo- and 20-iodopregnanes mediated by iodosyl derivatives" (2001) Nicoletti, D.;Ghini, A.A.;Baggio, R.F. (...)Burton, G. Journal of the Chemical Society. Perkin Transactions 1. 1(13):1511-1517
"Vicinal NMR proton - Proton coupling constants. An NBO analysis" (2001) Esteban, A.L.;Galache, M.P.;Mora, F. (...)Contreras, R.H. Journal of Physical Chemistry A. 105(21):5298-5303
"Angular dependence of spin-spin coupling constants" (2000) Contreras, R.H.; Peralta, J.E. Progress in nuclear magnetic resonance spectroscopy. 37(4):321-425
"Pair population analysis within AIM theory" (2000) Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. Journal of Physical Chemistry A. 104(40):9130-9135
"NMR 1J(HD) coupling in HD as a function of interatomic distance in the presence of an external magnetic field" (2000) Vizioli, C.V.; Ruiz De Azúa, M.C. Molecular Physics. 98(13):891-897
"A line-shape analysis for spin-1 NMR signals" (1997) Dulya, C. Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment. 398(2-3):109-125
"AM1 study of the ground and excited state potential energy surfaces of symmetric carbocyanines" (1997) Rodríguez, J.;Scherlis, D.;Estrin, D. (...)Negri, R.M. Journal of Physical Chemistry A. 101(37):6998-7006
"2,4-Dinitrophenyl phenyl sulfone" (1996) Ellena, J.; Punte, G.; Nudelman, N.S. Acta Crystallographica Section C: Crystal Structure Communications. 52(11):2929-2932
"On the nature of crystalline bonding: Extension of statistical population analysis to two- and three-dimensional crystalline systems" (1993) Bochicchio, R.C.; Reale, H.F. Journal of Physics B: Atomic, Molecular and Optical Physics. 26(24):4871-4883