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Density functional theory
129
"GIFAD for He/KCl(001). Structure in the pattern for 〈110〉 incidence as a measure of the projectile-cation interaction" (2018) Bocan, G.A.; Gravielle, M.S. Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms. 421:1-6
"Long-range anisotropic effects in a V–shaped Tröger's base diformanilide: Conformational study by NMR assignment and DFT calculations" (2018) Trupp, L.;Laurella, S.L.;Tettamanzi, M.C. (...)Bruttomesso, A.C. Journal of Molecular Structure. 1157:434-443
"Quantum work for sudden quenches in Gaussian random Hamiltonians" (2018) Arrais, E.G.;Wisniacki, D.A.;Céleri, L.C. (...)Toscano, F. Physical Review E. 98(1)
"Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement" (2018) Falcone, B.N.; Grayson, M.N.; Rodriguez, J.B. Journal of Organic Chemistry. 83(23):14683-14687
"Mechanistic Insights into a Chiral Phosphoric Acid-Catalyzed Asymmetric Pinacol Rearrangement" (2018) Falcone, B.N.; Grayson, M.N.; Rodriguez, J.B. Journal of Organic Chemistry. 83(23):14683-14687
"Targeting the mitochondrial VDAC in hepatocellular carcinoma using a polyclonal antibody-conjugated to a nitrosyl ruthenium complex" (2018) Ramos, L.C.B.;Rodrigues, F.P.;Biazzotto, J.C. (...)da Silva, R.S. Journal of Biological Inorganic Chemistry. 23(6):903-916
"Adsorption of Ne on a planar solid Mg surface revisited" (2018) Szybisz, L.; Sartarelli, S.A.; Urrutia, I. Journal of Physics and Chemistry of Solids. 121:386-395
"The influence of relativistic effects on nuclear magnetic resonance spin–spin coupling constant polarizabilities of H2O2, H2S2, H2Se2, and H2Te2" (2018) Pagola, G.I.; Larsen, M.A.B.; Ferraro, M.; Sauer, S.P.A. Journal of Computational Chemistry. 39(31):2589-2600
"Surface Structure of 4-Mercaptopyridine on Au(111): A New Dense Phase" (2017) Herrera, S.;Tasca, F.;Williams, F.J. (...)Salvarezza, R.C. Langmuir. 33(38):9565-9572
"Electron transport in real time from first-principles" (2017) Morzan, U.N.; Ramírez, F.F.; González Lebrero, M.C.; Scherlis, D.A. Journal of Chemical Physics. 146(4)
"Van der Waals effects in GIFAD for light atoms on insulating surfaces" (2017) Bocan, G.A.;Fuhr, J.D.;Gravielle, M.S. (...)Bray A. 30th International Conference on Photonic, Electronic, and Atomic Collisions, ICPEAC 2017. 875(12)
"Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters" (2017) Fioressi, S.E.; Bacelo, D.E. Molecular Physics. 115(13):1502-1513
"Structures and energetics of BenGen (n = 1–5) and Be2 nGen (n = 1–4) clusters" (2017) Fioressi, S.E.; Bacelo, D.E. Molecular Physics. 115(13):1502-1513
"HNO Is Produced by the Reaction of NO with Thiols" (2017) Suarez, S.A.;Muñoz, M.;Alvarez, L. (...)Doctorovich, F. Journal of the American Chemical Society. 139(41):14483-14487
"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
"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
"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
"A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase" (2017) Butler, M.; Cabrera, G.M. Journal of Mass Spectrometry. 52(11):728-738
"A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase" (2017) Butler, M.; Cabrera, G.M. Journal of Mass Spectrometry. 52(11):728-738
"A mass spectrometry and DFT study of pyrithione complexes with transition metals in the gas phase" (2017) Butler, M.; Cabrera, G.M. Journal of Mass Spectrometry. 52(11):728-738
"Donor-acceptor interactions as descriptors of the free radical scavenging ability of flavans and catechin" (2017) Bentz, E.N.; Pomilio, A.B.; Lobayan, R.M. Computational and Theoretical Chemistry. 1110:14-24
"Conformational and structural diversity of iridium dimethyl sulfoxide complexes" (2017) Ridgway, B.M.;Foi, A.;Corrêa, R.S. (...)Di Salvo, F. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 73(6)
"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
"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
"Energetics of neutral and deprotonated (Z)-cinnamic acid" (2016) Dávalos, J.Z.;Lima, C.F.R.A.C.;Silva, A.M.S. (...)Salum, M.L. Journal of Chemical Thermodynamics. 95:195-201
"Van der Waals effects on grazing-incidence fast-atom diffraction for H on LiF(001)" (2016) Bocan, G.A.; Fuhr, J.D.; Gravielle, M.S. Physical Review A. 94(2)
"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
"Molecular and electronic structure of osmium complexes confined to Au(111) surfaces using a self-assembled molecular bridge" (2015) De La Llave, E.;Herrera, S.E.;Adam, C. (...)Williams, F.J. Journal of Chemical Physics. 143(18)
"Norharmane rhenium(i) polypyridyl complexes: Synthesis, structural and spectroscopic characterization" (2015) Maisuls, I.;Wolcan, E.;Piro, O.E. (...)Ruiz, G.T. Dalton Transactions. 44(39):17064-17074
"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
"Stochastic dynamics of collective modes for Brownian dipoles" (2015) Cugliandolo, L.F.; Déjardin, P.-M.; Lozano, G.S.; Van Wijland, F. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 91(3)
"How Does Confinement Change Ligand-Receptor Binding Equilibrium? Protein Binding in Nanopores and Nanochannels" (2015) Tagliazucchi, M.; Szleifer, I. Journal of the American Chemical Society. 137(39):12539-12551
"Synthesis, characterization, X-ray crystal structure, DFT calculation, DNA binding, and antimicrobial assays of two new mixed-ligand copper(II) complexes" (2015) Ebrahimipour, S.Y.;Sheikhshoaie, I.;Mohamadi, M. (...)Mostafavi, A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 142:410-422
"Modeling ferro- and antiferromagnetic interactions in metal-organic coordination networks" (2015) Faraggi, M.N.;Golovach, V.N.;Stepanow, S. (...)Arnau, A. Journal of Physical Chemistry C. 119(1):547-555
"Structure and electronic properties of (+)-catechin: Aqueous solvent effects" (2014) Bentz, E.N.; Pomilio, A.B.; Lobayan, R.M. Journal of Molecular Modeling. 20(2)
"Structure and electronic properties of (+)-catechin: Aqueous solvent effects" (2014) Bentz, E.N.; Pomilio, A.B.; Lobayan, R.M. Journal of Molecular Modeling. 20(2)
"Molecular and electronic structure of self-assembled monolayers containing ruthenium(II) complexes on gold surfaces" (2014) De La Llave, E.; Herrera, S.E.; Méndez De Leo, L.P.; Williams, F.J. Journal of Physical Chemistry C. 118(37):21420-21427
"Thiol redox biochemistry: Insights from computer simulations" (2014) Zeida, A.;Guardia, C.M.;Lichtig, P. (...)Estrin, D.A. Biophysical Reviews. 6(1):27-46
"New insights into molecular recognition of 1,1-bisphosphonic acids by farnesyl diphosphate synthase" (2014) Ferrer-Casal, M.;Li, C.;Galizzi, M. (...)Rodriguez, J.B. Bioorganic and Medicinal Chemistry. 22(1):398-405
"Structures and energetics of BenCn (n = 1-5) and Be2nCn (n = 1-4) clusters" (2014) Fioressi, S.E.; Binning, R.C., Jr.; Bacelo, D.E. Chemical Physics. 443:76-86
"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
"Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework" (2014) Morzan, U.N.;Ramírez, F.F.;Oviedo, M.B. (...)Lebrero, M.C.G. Journal of Chemical Physics. 140(16)
"Theoretical study of the relativistic molecular rotational g-tensor" (2014) Aucar, I.A.; Gomez, S.S.; Giribet, C.G.; Ruiz De Azúa, M.C. Journal of Chemical Physics. 141(19)
"(Co)oxidation/cyclization processes upon irradiation of triphenylamine" (2014) Bonesi, S.M.;Dondi, D.;Protti, S. (...)Albini, A. Tetrahedron Letters. 55(18):2932-2935
"Ce-Pr mixed oxides as active supports for Water-gas Shift reaction: Experimental and density functional theory characterization" (2014) Poggio-Fraccari, E.; Irigoyen, B.; Baronetti, G.; Mariño, F. Applied Catalysis A: General. 485:123-132
"On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide" (2014) Sánchez, M.;Alkorta, I.;Elguero, J. (...)Sauer, S.P.A. Molecular Physics. 112(12):1624-1632
"On the transferability of atomic contributions to the optical rotatory power of hydrogen peroxide, methyl hydroperoxide and dimethyl peroxide" (2014) Sánchez, M.;Alkorta, I.;Elguero, J. (...)Sauer, S.P.A. Molecular Physics. 112(12):1624-1632
"Ab initio potential for the He-Ag(110) interaction investigated using grazing-incidence fast-atom diffraction" (2013) Rubiano, C.A.R.;Bocan, G.A.;Gravielle, M.S. (...)Roncin, P. Physical Review A - Atomic, Molecular, and Optical Physics. 87(1)
"Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis" (2013) Lobayan, R.M.; Schmit, M.C.P.; Jubert, A.H.; Vitale, A. Journal of Molecular Modeling. 19(3):1109-1123
"The pH of HNO donation is modulated by ring substituents in Piloty's acid derivatives: Azanone donors at biological pH" (2013) Sirsalmath, K.; Suárez, S.A.; Bikiel, D.E.; Doctorovich, F. Journal of Inorganic Biochemistry. 118:134-139
"Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso" (2013) Lund, A.M.;Orendt, A.M.;Pagola, G.I. (...)Facelli, J.C. Crystal Growth and Design. 13(5):2181-2189
"Asymmetric profiles and prewetting lines in the filling of planar slits with Ne" (2013) Sartarelli, S.A.; Szybisz, L. Journal of Physical Chemistry B. 117(20):6256-6268
"Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study" (2013) Petruk, A.A.; Vergara, A.; Estrin, D.; Merlino, A. FEBS Letters. 587(15):2393-2398
"Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study" (2012) Kjær, H.;Nielsen, M.R.;Pagola, G.I. (...)Sauer, S.P.A. Journal of Computational Chemistry. 33(23):1845-1853
"Adsorption of fluids on solid surfaces: A route toward very dense layers" (2012) Sartarelli, S.A.; Szybisz, L. Physica B: Condensed Matter. 407(16):3278-3281
"Charge localization in Co-doped ceria with oxygen vacancies" (2012) Murgida, G.E.; Vildosola, V.; Ferrari, V.; Llois, A.M. Solid State Communications. 152(5):368-371
"Transition from exo to endo Cu absorption in CuSin clusters: A genetic algorithms density functional theory study" (2011) Oña, O.B.; Ferraro, M.B.; Facelli, J.C. Molecular Simulation. 37(8):678-688
"Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface" (2011) Sánchez, V.M.; De La Llave, E.; Scherlis, D.A. Langmuir. 27(6):2411-2419
"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
"Descriptions of local spins in the three-dimensional physical space" (2011) Alcoba, D.R.; Torre, A.; Lain, L.; Bochicchio, R.C. Chemical Physics Letters. 504(4-6):236-240
"Conformational pathways of simple six-membered rings" (2010) Stortz, C.A. Journal of Physical Organic Chemistry. 23(12):1173-1186
"Successful stabilization of the elusive species {FeNO}8 in a heme model" (2010) Pellegrino, J.; Bari, S.E.; Bikiel, D.E.; Doctorovich, F. Journal of the American Chemical Society. 132(3):989-995
"Diffraction of swift atoms after grazing scattering from metal surfaces: N/Ag(111) system" (2010) Gravielle, M.S.; Bocan, G.A.; Muiño, R.D. Physical Review A - Atomic, Molecular, and Optical Physics. 82(5)
"Diffraction of swift atoms after grazing scattering from metal surfaces: N/Ag(111) system" (2010) Gravielle, M.S.; Bocan, G.A.; Muiño, R.D. Physical Review A - Atomic, Molecular, and Optical Physics. 82(5)
"Confinement of Ar between two identical parallel semi-infinite walls" (2010) Sartarelli, S.A.; Szybisz, L. Journal of Chemical Physics. 132(6)
"Selenium-based self-assembled monolayers: the nature of adsorbate - surface interactions" (2010) De La Llave, E.; Scherlis, D.A. Langmuir. 26(1):173-178
"Dissociation free energy profiles for water and methanol on TiO2 surfaces" (2010) Sánchez, V.M.; Cojulun, J.A.; Scherlis, D.A. Journal of Physical Chemistry C. 114(26):11522-11526
"Theoretical prediction of atomic and electronic structure of neutral Si6 Om (m=1-11) clusters" (2009) Caputo, M.C.; Oña, O.; Ferraro, M.B. Journal of Chemical Physics. 130(13)
"Adsorption of Ar on planar surfaces studied with a density functional theory" (2009) Sartarelli, S.A.; Szybisz, L. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 80(5)
"Comparison of different force fields for the study of disaccharides" (2009) Stortz, C.A.; Johnson, G.P.; French, A.D.; Csonka, G.I. Carbohydrate Research. 344(16):2217-2228
"Comparison of different force fields for the study of disaccharides" (2009) Stortz, C.A.; Johnson, G.P.; French, A.D.; Csonka, G.I. Carbohydrate Research. 344(16):2217-2228
"First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent" (2009) Sánchez, V.M.; Sued, M.; Scherlis, D.A. Journal of Chemical Physics. 131(17)
"He-LiF surface interaction potential from fast atom diffraction" (2009) Schüller, A.;Winter, H.;Gravielle, M.S. (...)Miraglia, J.E. Physical Review A - Atomic, Molecular, and Optical Physics. 80(6)
"Helium in nanoconfinement: Interplay between geometry and wetting behavior" (2009) Ancilotto, F.; Barranco, M.; Hernández, E.S.; Pi, M. Journal of Low Temperature Physics. 157(3-4):174-205
"Electronic and magnetic properties of double perovskites A2 FeReO6 (A = Ba, Ca)" (2009) Melo, J.I.; Weht, R. Physica B: Condensed Matter. 404(18):2754-2756
"Transition from exo to endo Cu absorption in SinCu clusters: A genetic algorithms Density Functional Theory (DFT) study" (2009) Oña, O.B.; Ferraro, M.B.; Facelli, J.C. Nanotechnology 2009: Biofuels, Renewable Energy, Coatings, Fluidics and Compact Modeling - 2009 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2009. 3:324-327
"NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method" (2009) Gester, R.M.;Georg, H.C.;Canuto, S. (...)Provasi, P.F. Journal of Physical Chemistry A. 113(52):14936-14942
"Adsorption of Ne on alkali surfaces studied with a density functional theory" (2009) Sartarelli, S.A.; Szybisz, L.; Urrutia, I. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 79(1)
"Density profiles of Ar adsorbed in slits of C O2: Spontaneous symmetry breaking revisited" (2008) Szybisz, L.; Sartarelli, S.A. Journal of Chemical Physics. 128(12)
"Experimental and theoretical study of the proton methoxy chemical shifts of substituted 3,4-dimethoxyphenethylamines and maleimide/phthalimide derivatives" (2008) Vitale, A.A.;Stahl, A.E.;Cecilia dos Santos Claro, P. (...)Jubert, A.H. Journal of Molecular Structure. 881(1-3):167-174
"Binding between carbon and the Au(111) surface and what makes it different from the S-Au(111) bond" (2008) De La Llave, E.; Ricci, A.; Calvo, E.J.; Scherlis, D.A. Journal of Physical Chemistry C. 112(45):17611-17617
"DFT study on the reactivity of iron porphyrins tuned by ring substitution" (2008) Bikiel, D.E.; Bari, S.E.; Doctorovich, F.; Estrin, D.A. Journal of Inorganic Biochemistry. 102(1):70-76
"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
"Simulation of heme using DFT + U: A step toward accurate spin-state energetics" (2007) Scherlis, D.A.; Cococcioni, M.; Sit, P.; Marzari, N. Journal of Physical Chemistry B. 111(25):7384-7391
"Effects of the solvent and temperature on the 2:1 catechol-Al(III)-complex" (2007) Sancho, M.I.;Jubert, A.H.;Blanco, S.E. (...)Castro, E.A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 68(2):387-393
"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
"Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity" (2006) Martí, M.A.;Bikiel, D.E.;Crespo, A. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 62(3):641-648
"Two distinct heme distal site states define Cerebratulus lacteus mini-hemoglobin oxygen affinity" (2006) Martí, M.A.;Bikiel, D.E.;Crespo, A. (...)Estrin, D.A. Proteins: Structure, Function and Genetics. 62(3):641-648
"Heme protein oxygen affinity regulation exerted by proximal effects" (2006) Capece, L.;Marti, M.A.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 128(38):12455-12461
"Heme protein oxygen affinity regulation exerted by proximal effects" (2006) Capece, L.;Marti, M.A.;Crespo, A. (...)Estrin, D.A. Journal of the American Chemical Society. 128(38):12455-12461
"A surprisingly stable S-nitrosothiol complex" (2006) Perissinotti, L.L.; Estrin, D.A.; Leitus, G.; Doctorovich, F. Journal of the American Chemical Society. 128(8):2512-2513
"A density functional for liquid 4He including the pair distribution function" (2005) Szybisz, L.; Urrutia, I. Physics Letters, Section A: General, Atomic and Solid State Physics. 338(2):155-162
"Proximal effects in the modulation of nitric oxide synthase reactivity: A QM-MM study" (2005) Fernández, M.L.; Martí, M.A.; Crespo, A.; Estrin, D.A. Journal of Biological Inorganic Chemistry. 10(6):595-604
"Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation" (2005) Melo, J.I.; De Azúa, M.C.R.; Peralta, J.E.; Scuseria, G.E. Journal of Chemical Physics. 123(20)
"Mechanisms of NO release by N1-nitrosomelatonin: Nucleophilic attack versus reducing pathways" (2005) De Biase, P.M.; Turjanski, A.G.; Estrin, D.A.; Doctorovich, F. Journal of Organic Chemistry. 70(15):5790-5798
"Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase" (2005) Crespo, A.; Martí, M.A.; Estrin, D.A.; Roitberg, A.E. Journal of the American Chemical Society. 127(19):6940-6941
"Growth of helium shells inside spherical adsorbers" (2005) Hernández, E.S. Journal of Low Temperature Physics. 138(1-2):241-246
"Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms" (2005) Oña, O.;Bazterra, V.E.;Caputo, M.C. (...)Facelli, J.C. Physical Review A - Atomic, Molecular, and Optical Physics. 72(5)
"Solvent effects on peroxynitrite structure and properties from QM/MM simulations" (2005) Lebrero, M.C.G.; Perissinotti, L.L.; Estrin, D.A. Journal of Physical Chemistry A. 109(42):9598-9604
"Discrimination of nitroxyl and nitric oxide by water-soluble Mn(III) porphyrins" (2005) Martí, M.A.; Bari, S.E.; Estrin, D.A.; Doctorovich, F. Journal of the American Chemical Society. 127(13):4680-4684
"Modified genetic algorithms to model atomic cluster structures: CuSi clusters" (2004) Oña, O.;Bazterra, V.E.;Caputo, M.C. (...)Facelli, J.C. Journal of Molecular Structure: THEOCHEM. 681(1-3):149-155
"Substituent effects on scalar J(13C, 13C) couplings in pyrimidines. An experimental and DFT study" (2004) De Kowalewski, D.G.;Díez, E.;Esteban, A.L. (...)Contreras, R.H. Magnetic Resonance in Chemistry. 42(11):938-943
"Magnetic structure and transport properties of noncollinear LaMn 2X2 (X=Ge,Si) systems" (2004) Di Napoli, S.;Llois, A.M.;Bihlmayer, G. (...)Dreyssé, H. Physical Review B - Condensed Matter and Materials Physics. 70(17):1-10
"Density modes in spherical 4He shells" (2004) Barranco, M.; Hernández, E.S.; Mayol, R.; Pi, M. Physical Review B - Condensed Matter and Materials Physics. 69(13):134502-1-134502-10
"Understanding proton magnetic shielding in the benzene molecule" (2004) Ferraro, M.B.; Lazzeretti, P.; Viglione, R.G.; Zanasi, R. Chemical Physics Letters. 390(1-3):268-271
"Adsorption of helium on Au nanowires" (2004) Hernández, E.S. Journal of Low Temperature Physics. 137(1-2):89-103
"Solvent effects on nuclear magnetic resonance 2J(C,Hf) and 1J(C,Hf) spin-spin coupling constantsinacetaldehyde" (2003) Zaccari, D.;Barone, V.;Peralta, J.E. (...)Esteban, A. International Journal of Molecular Sciences. 4(3):93-106
"Solvent effects on nuclear magnetic resonance 2J(C,Hf) and 1J(C,Hf) spin-spin coupling constantsinacetaldehyde" (2003) Zaccari, D.;Barone, V.;Peralta, J.E. (...)Esteban, A. International Journal of Molecular Sciences. 4(3):93-106
"Modulation of the NO trans effect in heme proteins: Implications for the activation of soluble guanylate cyclase" (2003) Martí, M.A.;Scherlis, D.A.;Doctorovich, F.A. (...)Estrin, D.A. Journal of Biological Inorganic Chemistry. 8(6):595-600
"Modulation of the NO trans effect in heme proteins: Implications for the activation of soluble guanylate cyclase" (2003) Martí, M.A.;Scherlis, D.A.;Doctorovich, F.A. (...)Estrin, D.A. Journal of Biological Inorganic Chemistry. 8(6):595-600
"On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters" (2002) Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Fuentealba, P. Journal of Chemical Physics. 117(24):11158-11165
"DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure" (2002) Branda, M.M.;Castellani, N.J.;Tarulli, S.H. (...)Contreras, R.H. International Journal of Quantum Chemistry. 89(6):525-534
"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
"Reaction pathways of 2,2,2-trifluoroethylamine and n-butylamine with [Ru(bpy)2(NO)Cl]2+" (2002) Di Salvo, F.; Crespo, A.; Estrin, D.A.; Doctorovich, F. Tetrahedron. 58(21):4237-4244
"Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors" (2000) Schneider, D.M.; Caputo, M.C.; Ferraro, M.B.; Facelli, J.C. International Journal of Molecular Sciences. 1(4):75-83