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Quantum chemistry

"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

"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)

"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)

"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)

"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

"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 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

"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)

"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)

"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)

"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

"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)

"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)

"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)

"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

"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

"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

"Photoexcitation of graphene with twisted light" (2013) Farías, M.B.; Quinteiro, G.F.; Tamboreneaa, P.I. European Physical Journal B. 86(10)

"Linking chemistry with physics: arguments and counterarguments" (2013) Lombardi, O. Foundations of Chemistry:1-12

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"Disaccharide conformational maps: Adiabaticity in analogues with variable ring shapes" (2008) Stortz, C.A.; French, A.D. Molecular Simulation. 34(4):373-389

"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)

"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

"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

"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

"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

"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

"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)

"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

"Modeling ring puckering in strained systems: Application to 3,6-anhydroglycosides" (2005) Navarro, D.A.; Stortz, C.A. Carbohydrate Research. 340(12):2030-2038

"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

"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

"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

"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

"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

"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

"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

"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

"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

"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

"3,3-Dimethylacylthioureas: "S", "-S", "U" or "W" conformation?" (2000) Sosa, M.; Piris, M.; Burton, G. Molecules. 5(3):445-446

"Pair population analysis within AIM theory" (2000) Bochicchio, R.; Ponec, R.; Lain, L.; Torre, A. Journal of Physical Chemistry A. 104(40):9130-9135

"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