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Quantum chemistry
77
"Dramatic Electronic Perturbations of Cu A Centers via Subtle Geometric Changes"
(2019) Leguto, A.J.;Smith, M.A.;Morgada, M.N. (
...
)Vila, A.J. Journal of the American Chemical Society. 141(3):1373-1381
"Variational reduced density matrix method in the doubly occupied configuration interaction space using three-particle N -representability conditions"
(2018) Alcoba, D.R.;Capuzzi, P.;Rubio-García, A. (
...
)Lain, L. Journal of Chemical Physics. 149(19)
"Slow magnetization dynamics in Co(ii)/Co(iii) triethanolamine/pivalate complexes"
(2018) Sarto, C.;Rouzières, M.;Liu, J.-L. (
...
)Alborés, P. Dalton Transactions. 47(47):17055-17066
"Direct variational determination of the two-electron reduced density matrix for doubly occupied-configuration-interaction wave functions: The influence of three-index N -representability conditions"
(2018) Alcoba, D.R.;Torre, A.;Lain, L. (
...
)De Baerdemacker, S. Journal of Chemical Physics. 148(2)
"Foundations of the LRESC model for response properties and some applications"
(2018) Aucar, G.A.; Melo, J.I.; Aucar, I.A.; Maldonado, A.F. International Journal of Quantum Chemistry. 118(1)
"Isotopic equilibria in aqueous clusters at low temperatures: Insights from the MB-pol many-body potential"
(2018) Videla, P.E.; Rossky, P.J.; Laria, D. Journal of Chemical Physics. 148(8)
"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
"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
"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
"Spontaneous parametric downconversion and quantum walk topology"
(2016) Puentes, G. Journal of the Optical Society of America B: Optical Physics. 33(3):461-467
"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
"Helicity, topology, and Kelvin waves in reconnecting quantum knots"
(2016) Clark di Leoni, P.; Mininni, P.D.; Brachet, M.E. Physical Review A. 94(4)
"Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment"
(2016) Alcoba, D.R.;Torre, A.;Lain, L. (
...
)Capuzzi, P. Journal of Chemical Physics. 145(1)
"Semiclassical two-step model for strong-field ionization"
(2016) Shvetsov-Shilovski, N.I.;Lein, M.;Madsen, L.B. (
...
)Tokési, K. Physical Review A. 94(1)
"Noise-induced transport in the motion of trapped ions"
(2016) Cormick, C.; Schmiegelow, C.T. Physical Review A. 94(5)
"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)
"Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions"
(2015) Van Raemdonck, M.;Alcoba, D.R.;Poelmans, W. (
...
)Bultinck, P. Journal of Chemical Physics. 143(10)
"Synthetic DAF-12 modulators with potential use in controlling the nematode life cycle"
(2015) Dansey, M.V.;Alvarez, L.D.;Samaja, G. (
...
)Burton, G. Biochemical Journal. 465:175-184
"Heat transport through ion crystals"
(2015) Freitas, N.; Martinez, E.A.; Paz, J.P. Physica Scripta. 91(1)
"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
"The Dalton quantum chemistry program system"
(2014) Aidas, K.;Angeli, C.;Bak, K.L. (
...
)Ågren, H. Wiley Interdisciplinary Reviews: Computational Molecular Science. 4(3):269-284
"Ground and excited state properties of alizarin and its isomers Dedicated to professor Krzysztof Fitzner of the occasion of his 70th birthday."
(2014) Mech, J.; Grela, M.A.; Szaciłowski, K. Dyes and Pigments. 103:202-213
"Quantum orbitals and the autonomy of the chemical world "
(2014) Córdoba, M.; Martínez, J.C. Theoria (Spain). 29(2):261-279
"Nonequilibrium Green's functions in the study of heat transport of driven nanomechanical systems"
(2013) Arrachea, L.; Rizzo, B. 5th Interdisciplinary Conference on Progress in Nonequilibrium Green's Functions, PNGF 2012. 427
"On the origin independence of the Verdet tensor†"
(2013) Caputo, M.C.; Coriani, S.; Pelloni, S.; Lazzeretti, P. Molecular Physics. 111(9-11):1405-1413
"Linking chemistry with physics: arguments and counterarguments"
(2013) Lombardi, O. Foundations of Chemistry:1-12
"Photoexcitation of graphene with twisted light"
(2013) Farías, M.B.; Quinteiro, G.F.; Tamboreneaa, P.I. European Physical Journal B. 86(10)
"Extended fluid-dynamics and collective motion of two trapped fermion species with pairing interactions"
(2011) Hernández, E.S.; Capuzzi, P.; Szybisz, L. Journal of Low Temperature Physics. 162(3-4):274-280
"Interconversion study in 1,4-substituted six-membered cyclohexane-type rings. structure and dynamics of trans -1,4-dibromo-1,4-dicyanocyclohexane"
(2011) Bain, A.D.;Baron, M.;Burger, S.K. (
...
)Rodríguez, M.B. Journal of Physical Chemistry A. 115(33):9207-9216
"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
"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
"Particle currents in a fluid-dynamical description of two trapped fermion species"
(2011) Hernández, E.S.; Capuzzi, P.; Szybisz, L. Journal of Low Temperature Physics. 162(3-4):281-286
"Geometry distortion of the benzene molecule in a strong magnetic field"
(2011) Caputo, M.C.; Lazzeretti, P. International Journal of Quantum Chemistry. 111(4):772-779
"Substrate stereo-specificity in tryptophan dioxygenase and indoleamine 2,3-dioxygenase"
(2010) Capece, L.;Arrar, M.;Roitberg, A.E. (
...
)Estrin, D.A. Proteins: Structure, Function and Bioinformatics. 78(14):2961-2972
"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)
"Induced current in quantum and classical ratchets"
(2010) Carusela, M.F.; Fendrik, A.J.; Romanelli, L. International Journal of Bifurcation and Chaos. 20(2):263-269
"A fast ruthenium polypyridine cage complex photoreleases glutamate with visible or IR light in one and two photon regimes"
(2010) Salierno, M.;Marceca, E.;Peterka, D.S. (
...
)Etchenique, R. Journal of Inorganic Biochemistry. 104(4):418-422
"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
"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
"Behavior of the current in the asymmetric quantum multibaker map"
(2009) Ermann, L.; Carlo, G.G.; Saraceno, M. Physical Review E - Statistical, Nonlinear, and Soft Matter Physics. 79(5)
"Transport through quantum dots: A combined DMRG and embedded-cluster approximation study"
(2009) Heidrich-Meisner, F.;Martins, G.B.;Büsser, C.A. (
...
)Dagotto, E. European Physical Journal B. 67(4):527-542
"Local spin: A treatment beyond single determinant wave functions"
(2009) Alcoba, D.R.; Lain, L.; Torre, A.; Bochicchio, R.C. Chemical Physics Letters. 470(1-3):136-139
"DC voltage profile of a 1D pumped wire with two dynamical and one static impurities"
(2009) Foieri, F.; Arrachea, L.; José Sánchez, M. Physica B: Condensed Matter. 404(18):2802-2804
"Confinement of polar solvents within β-cyclodextrins"
(2008) Rodriguez, J.; Rico, D.H.; Domenianni, L.; Laria, D. Journal of Physical Chemistry B. 112(25):7522-7529
"Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N"
(2008) Martí, M.A.;Bidon-Chanal, A.;Crespo, A. (
...
)Estrin, D.A. Journal of the American Chemical Society. 130(5):1688-1693
"Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N"
(2008) Martí, M.A.;Bidon-Chanal, A.;Crespo, A. (
...
)Estrin, D.A. Journal of the American Chemical Society. 130(5):1688-1693
"Frost resistance in the tropical palm Euterpe edulis and its pattern of distribution in the Atlantic Forest of Argentina"
(2008) Gatti, M.G.; Campanello, P.I.; Montti, L.F.; Goldstein, G. Forest Ecology and Management. 256(4):633-640
"Disaccharide conformational maps: Adiabaticity in analogues with variable ring shapes"
(2008) Stortz, C.A.; French, A.D. Molecular Simulation. 34(4):373-389
"Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within β-cyclodextrins"
(2008) Rodriguez, J.; Martí, J.; Guardia, E.; Laria, D. Journal of Physical Chemistry B. 112(30):8990-8998
"Gated electron transfer of Yeast Iso-1 cytochrome c on self-assembled monolayer-coated electrodes"
(2008) Feng, J.-J.;Murgida, D.H.;Kuhlmann, U. (
...
)Weidinger, I.M. Journal of Physical Chemistry B. 112(47):15202-15211
"Is ammonia a better solvent than water for contact ion Pairs?"
(2008) Sciaini, G.; Marceca, E.; Fernández-Prini, R. Journal of Physical Chemistry B. 112(38):11990-11995
"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
"Molecular dynamics simulations of AOT-water/formamide reverse micelles: Structural and dynamical properties"
(2008) Pomata, M.H.H.; Laria, D.; Skaf, M.S.; Elola, M.D. Journal of Chemical Physics. 129(24)
"Analysis of the electronic origin of the1JCH spin-spin coupling trend in 1-X-cyclopropanes: Experimental and DFT study"
(2008) Neto, Á.C.;Dos Santos, F.P.;Contreras, R.H. (
...
)Tormena, C.F. Journal of Physical Chemistry A. 112(46):11956-11959
"Oxygen affinity controlled by dynamical distal conformations: The soybean leghemoglobin and the Paramecium caudatum hemoglobin cases"
(2007) Martí, M.A.;Capece, L.;Bikiel, D.E. (
...
)Estrin, D.A. Proteins: Structure, Function and Genetics. 68(2):480-487
"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
"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
"Crystal symmetry and high-magnetic-field specific heat of SrCu 2(BO 3) 2"
(2005) Jorge, G.A.;Stern, R.;Jaime, M. (
...
)Gaulin, B.D. Physical Review B - Condensed Matter and Materials Physics. 71(9)
"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides"
(2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038
"Entropic non-triviality, the classical limit and geometry-dynamics correlations"
(2005) Kowalski, A.M.; Martin, M.T.; Plastino, A.; Rosso, O.A. International Journal of Modern Physics B. 19(14):2273-2285
"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
"Two hadron production in e+e- annihilation to next-to-leading order accuracy"
(2004) De Florian, D.; Vanni, L. Physics Letters, Section B: Nuclear, Elementary Particle and High-Energy Physics. 578(1-2):139-149
"Rose Bengal adsorbed on microgranular cellulose: Evidence on fluorescent dimers"
(2004) Rodríguez, H.B.; Lagorio, M.G.; San Román, E. Photochemical and Photobiological Sciences. 3(7):674-680
"The photophysics of nitrocarbazoles studied by using spectroscopic, photoacoustic and luminescence techniques"
(2003) Mesaros, M.;Bonesi, S.M.;Ponce, M.A. (
...
)Bilmes, G.M. Photochemical and Photobiological Sciences. 2(7):808-816
"Period-doubling and Hopf bifurcations in far-infrared driven quantum well intersubband transitions"
(2003) Batista, A.A.; Birnir, B.; Tamborenea, P.I.; Citrin, D.S. Physical Review B - Condensed Matter and Materials Physics. 68(3):353071-353075
"Pharmacophoric pattern of anti-epileptic sulfonamides and sulfamates. Theoretical study of the associated requirements"
(2002) Barrios, I.A; Bruno-Blanch, L.E; Estiú, G.L Journal of Molecular Structure: THEOCHEM. 580(1-3):243-250
"Calculation of electric dipole hypershieldings at the nuclei in diatomic molecules"
(2002) Caputo, M.C.; Lazzeretti, P. Chemical Physics. 284(3):601-606
"Photophysics of supported dyes: Phthalocyanine on silanized silica"
(2002) Iriel, A.; Lagorio, M.G.; Dicelio, L.E.; San Román, E. Physical Chemistry Chemical Physics. 4(2):224-231
"Pharmacophore model for antiepileptic drugs acting on sodium channels"
(2001) Tasso, S.M.; Bruno-Blanch, L.E.; Estiú, G.L. Journal of Molecular Modeling. 7(7):231-239
"Hydrogen bonding and O2 affinity of hemoglobins [3]"
(2001) Scherlis, D.A.; Estrin, D.A. Journal of the American Chemical Society. 123(34):8436-8437
"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
"Pair population analysis within AIM theory"
(2000) Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. Journal of Physical Chemistry A. 104(40):9130-9135
"3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?"
(2000) Sosa, M.; Piris, M.; Burton, G. Molecules. 5(3):445-446
"Nitric oxide binding to ferric cytochrome P450: A computational study"
(2000) Scherlis, D.A.; Cymeryng, C.B.; Estrin, D.A. Inorganic Chemistry. 39(11):2352-2359
"Natural bond orbitals analysis of C-H ··· O interactions in NCH/H2O and NCH/OCH2, and their effect on nuclear magnetic shielding constants"
(1999) Peralta, J.E.; Ruiz De Azúa, M.C.; Contreras, R.H. Journal of Molecular Structure: THEOCHEM. 491(1-3):23-31
Facultad de Ciencias Exactas y Naturales - Universidad de Buenos Aires - Argentina
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