Juan Andrés - researchr alias

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Viewing Publication 1 - 9 from 9

2019

2018

Binding free energy calculations to rationalize the interactions of huprines with acetylcholinesteraseÉrica C. M. Nascimento, Mónica Oliva, Juan Andrés. jcamd, 32(5):607-622, 2018. [doi]

2017

Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD SimulationsÉrica Cristina Moreno Nascimento, Mónica Oliva, Katarzyna Swiderek, João B. L. Martins, Juan Andrés. jcisd, 57(4):958-976, 2017. [doi]

2013

New insight into the electronic structure of iron(IV)-oxo porphyrin compound I. A quantum chemical topological analysisIgnacio Viciano, Slawomir Berski, Sergio Martí, Juan Andrés. jcc, 34(9):780-789, 2013. [doi]

2012

Nature of the ring-closure process along the rearrangement of octa-1, 3, 5, 7-tetraene to cycloocta-1, 3, 5-triene from the perspective of the electron localization function and catastrophe theoryJuan Andrés, Slawomir Berski, Luis R. Domingo, Patricio González-Navarrete. jcc, 33(7):748-756, 2012. [doi]

Electronic fluxes during diels-alder reactions involving 1, 2-benzoquinones: mechanistic insights from the analysis of electron localization function and catastrophe theoryPatricio González-Navarrete, Luis R. Domingo, Juan Andrés, Slawomir Berski, Bernard Silvi. jcc, 33(30):2400-2411, 2012. [doi]

2007

New insights on the bridge carbon-carbon bond in propellanes: A theoretical study based on the analysis of the electron localization functionVictor Polo, Juan Andrés, Bernard Silvi. jcc, 28(5):857-864, 2007. [doi]

2005

A joint study based on the electron localization function and catastrophe theory of the chameleonic and centauric models for the Cope rearrangement of 1, 5-hexadiene and its cyano derivativesVictor Polo, Juan Andrés. jcc, 26(14):1427-1437, 2005. [doi]

1999

Topological analysis of electron density in depleted homopolar chemical bondsRosa Llusar, Armando Beltrán, Juan Andrés, Stéphane Noury, Bernard Silvi. jcc, 20(14):1517-1526, 1999. [doi]

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