GUTIÉRREZ, LUCAS J.; TOSSO, RODRIGO D.; ZARYCZ, M. NATALIA C.; ENRIZ, RICARDO D.; BALDONI, HÉCTOR A.

Epitopes mapped onto SARS-CoV-2 receptor-binding motif by five distinct human neutralising antibodies

MOLECULAR SIMULATION; Año: 2022 vol. 48 p. 1616 - 1626

TOSSO, RODRIGO D.; ZARYCZ, M. NATALIA C.; SCHIEL, M. AYELÉN; GOICOECHEA, MORO L.; BALDONI, HECTOR A.; ANGELINA EMILIO L; ENRIZ, RICARDO D

Evaluating the conformational space of the active site of D2 dopamine receptor. Scope and limitations of the standard docking methods

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2022

M. NATALIA C. ZARYCZ; M. AYELÉN SCHIEL; EMILIO ANGELIA ; R. DANIEL ENRIZ

Covalence and π-electron delocalization influence on hydrogen bonds in proton transfer process of o-hydroxy aryl Schiff bases: A combined NMR and QTAIM analysis.

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2021 vol. 155

TOSSO, RODRIGO D.; PARRAVICINI, OSCAR; ZARYCZ, M. NATALIA C.; ANGELINA, EMILIO; VETTORAZZI, MARCELA; PERUCHENA, NÉLIDA; ANDUJAR, SEBASTIÁN; ENRIZ, RICARDO D.

Conformational and electronic study of dopamine interacting with the D 2 dopamine receptor

JOURNAL OF COMPUTATIONAL CHEMISTRY; Año: 2020 vol. 41 p. 1898 - 1911

ZARYCZ, M. NATALIA C.; FONSECA GUERRA, CÉLIA

NMR 1 H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle

The Journal of Physical Chemistry Letters; Año: 2018 vol. 9 p. 3720 - 3724

NATALIA ZARYCZ; PATRICIO F. PROVASI; GABRIEL PAGOLA ; MARTA B. FERRARO; STEFANO PELLONI; PAOLO LAZZERETTI

Computational Study of Basis Set and Electron Correlation Effects on Anapole Magnetizabilities of Chiral Molecules

JOURNAL OF COMPUTATIONAL CHEMISTRY; Lugar: New York; Año: 2016 vol. 37 p. 1552 - 1558

M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI; STEPHAN P. A. SAUER

On the truncation of the number of excited states in density functional theory sum-over-state calculations of indirect spin spin coupling constants

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2015 vol. 143 p. 244107 - 244119

M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI

Investigation of the resonance-assisted hydrogen bond in model ß-diketones through localized molecular orbital analysis of the spin-spin coupling constants related to the O-H· · ·O hydrogen bond

MAGNETIC RESONANCE IN CHEMISTRY; Lugar: Londres; Año: 2015 vol. 53 p. 120 - 129

M. NATALIA C. ZARYCZ; STEPHAN P. A. SAUER; PATRICIO F. PROVASI

Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2014 vol. 141

CHRISTOPHE DETREMBLEUR; JEAN-LOUIS CLÉMENT; VALÉRIE SCIANNAMÉA; CHRISTINE JEROME; JEAN-MARIE CATALA; DIDIER GIGMES; LAURENT AUTISSIER; EDITH BOTEK; NATALIA ZARYCZ; BENOÎT CHAMPAGNE

In-situ nitroxide mediated polymerization of styrene promoted by the N-tert-butyl-á-isopropylnitrone/BPO pair: ESR investigations

JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY; Lugar: New York; Año: 2013 vol. 51 p. 1786 - 1795

NATALIA ZARYCZ; GUSTAVO A. AUCAR

Analysis of electron correlation effects and contributions of NMR J-couplings from occupied localized molecular orbitals

JOURNAL OF PHYSICAL CHEMISTRY A; Año: 2012 vol. 116 p. 1272 - 1282

NATALIA ZARYCZ; GUSTAVO A. AUCAR

The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method

JOURNAL OF CHEMICAL PHYSICS; Lugar: New York; Año: 2012 vol. 136 p. 174115 - 1741124

NATALIA ZARYCZ; GUSTAVO A. AUCAR; CARLOS O. DELLA VÉDOVA

NMR Spectroscopy Parameters of Molecular Systems with Strong Hydrogen Bonds

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2010 vol. 114 p. 7162 - 7172

NATALIA ZARYCZ; GUSTAVO A. AUCAR

Theoretical NMR spectroscopic analysis of the intramolecular proton transfer mechanism in ortho-hydroxyaryl (un-) substitued Schiff bases

JOURNAL OF PHYSICAL CHEMISTRY A; Lugar: Washington; Año: 2008 vol. 112 p. 8767 - 8774

NATALIA ZARYCZ; EDITH BOTEK; BENOÎT CHAMPAGNE; VALÉRIE SCIANNAMÉA; CHRISTINE JÉRÔME; CHRISTOPHE DETREMBLEUR

Joint Theoretical Experimental Investigation of the Electron Spin Resonance Spectra of Nitroxyl Radicals: Application to Intermediates in in Situ Nitroxide Mediated Polymerization (In Situ NMP) of Vinyl Monomers

JOURNAL OF PHYSICAL CHEMISTRY B; Lugar: Washington; Año: 2008 vol. 112 p. 10432 - 10442