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Tuning the Photophysical Properties of 2-Quinolinone-Based Donor-Acceptor Molecules through N- versus O-Alkylation: Insights from Experimental and Theoretical Investigations.
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- European Journal of Organic Chemistry, 2014, v. 2014, n. 4, p. 753, doi. 10.1002/ejoc.201301085
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- Article
Computational Insights into the Roles of Steric and Electrostatic Interactions in Arsenic Ylide Mediated Aziridination Reactions.
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- European Journal of Organic Chemistry, 2011, v. 2011, n. 19, p. 3458, doi. 10.1002/ejoc.201100162
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- Article
Regio and stereoselectivity in ionic cycloadditions.
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- Journal of Chemical Sciences, 2008, v. 120, n. 2, p. 225, doi. 10.1007/s12039-008-0028-x
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- Article
Biomolecular Interaction, Anti-Cancer and Anti-Angiogenic Properties of Cobalt(III) Schiff Base Complexes.
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- Scientific Reports, 2019, v. 9, n. 1, p. 1, doi. 10.1038/s41598-019-39179-1
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- Article
Highly Emissive Luminogens Based on Imidazo[1,2- a]pyridine for Electroluminescent Applications.
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- Chemistry - An Asian Journal, 2014, v. 9, n. 1, p. 294, doi. 10.1002/asia.201301061
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- Article
Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study.
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- Journal of Molecular Modeling, 2013, v. 19, n. 1, p. 383, doi. 10.1007/s00894-012-1557-2
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- Article
Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations.
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- Journal of Molecular Modeling, 2011, v. 17, n. 3, p. 465, doi. 10.1007/s00894-010-0734-4
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- Article
Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory.
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- Journal of Biological Inorganic Chemistry (JBIC), 2018, v. 23, n. 3, p. 413, doi. 10.1007/s00775-018-1547-7
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- Article
Is corannulene a better diene or dienophile? A DFT analysis.
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- Journal of Physical Organic Chemistry, 2008, v. 21, n. 2, p. 146, doi. 10.1002/poc.1299
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Gain or loss of aromaticity in Diels-Alder transition states and adducts: a theoretical investigation.
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- Journal of Physical Organic Chemistry, 1998, v. 11, n. 2, p. 133, doi. 10.1002/(SICI)1099-1395(199802)11:2<133::AID-POC981>3.0.CO;2-R
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- Article
Diels-Alder addition of butadiene to various thiocarbonyl(R<sub>2</sub>CSO<sub> n</sub>, n=0-2) heterodienophiles and endo-lone pair effect in heterocumulene.
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- Journal of Physical Organic Chemistry, 1997, v. 10, n. 10, p. 768, doi. 10.1002/(SICI)1099-1395(199710)10:10<768::AID-POC938>3.0.CO;2-6
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- Article
Half rotations leading to retention of stereochemistry in epoxide ring opening by selenocyanate ion: Insights from DFT modeling.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2317, doi. 10.1002/qua.22514
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- Article
Ring opening of boriranes vis-à-vis aziridines: An ab initio and DFT probe on the mechanisms.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 7, p. 1590, doi. 10.1002/qua.21302
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- Article
Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units.
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- Scientific Reports, 2016, p. 32898, doi. 10.1038/srep32898
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- Article
Imidozirconocene-Mediated Ring Cleavage of Epoxides - Evidence for Bifunctional Reactivity from DFT.
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- European Journal of Inorganic Chemistry, 2011, v. 2011, n. 18, p. 2842, doi. 10.1002/ejic.201100128
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- Article
Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride.
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- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 139, doi. 10.1002/qua.20364
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- Article
A Spectroscopic Approach with Theoretical Studies to Study the Interaction of 9-aminoacridine with Certain Phenols.
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- Zeitschrift für Physikalische Chemie, 2017, v. 231, n. 5, p. 939, doi. 10.1515/zpch-2015-0695
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Evidence for the powerful catalytic ability of imidozirconocene complex from its epoxide ring cleavage reactions - A DFT mechanistic view.
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- Journal of Chemical Sciences, 2012, v. 124, n. 1, p. 167, doi. 10.1007/s12039-011-0204-2
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Biocatalysis of azidolysis of epoxides: Computational evidences on the role of halohydrin dehalogenase (HheC).
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- Journal of Chemical Sciences, 2011, v. 123, n. 3, p. 279, doi. 10.1007/s12039-011-0082-7
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Fluorine effect on pericyclic and pseudopericyclic processes: Evidences and ab initio theory.
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- Journal of Chemical Sciences, 2009, v. 121, n. 5, p. 859, doi. 10.1007/s12039-009-0101-0
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- Article