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Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 8, p. 4159, doi. 10.3390/ijms25084159
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- Article
The oxidation of d‐galactose into mucic acid (galactaric acid): experimental and computational insights towards a bio‐based platform chemical.
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- Asian Journal of Organic Chemistry, 2024, v. 13, n. 3, p. 1, doi. 10.1002/ajoc.202300649
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- Article
Density Functional Theory Calculations: A Useful Tool to Investigate Mechanisms of 1,3-Dipolar Cycloaddition Reactions.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 2, p. 1298, doi. 10.3390/ijms25021298
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- Article
Development of AMBER Parameters for Molecular Simulations of Selected Boron-Based Covalent Ligands.
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- Molecules, 2023, v. 28, n. 6, p. 2866, doi. 10.3390/molecules28062866
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Benzo[c][1,2]thiazine‐Based Analogs in the Inverse Electron Demand [4+2] Hetero Diels‐Alder Reaction with Glycals: Access to Tetracyclic Fused Galactose and Fucose Derivatives.
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- European Journal of Organic Chemistry, 2022, v. 2022, n. 43, p. 1, doi. 10.1002/ejoc.202200769
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- Article
Chitosan/POSS Hybrid Hydrogels for Bone Tissue Engineering.
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- Materials (1996-1944), 2022, v. 15, n. 22, p. 8208, doi. 10.3390/ma15228208
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- Article
Chemoselective Oxidation of Isoxazolidines with Ruthenium Tetroxide: A Successful Intertwining of Combined Theoretical and Experimental Data.
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- Molecules, 2022, v. 27, n. 17, p. 5390, doi. 10.3390/molecules27175390
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Alkene Epoxidations Mediated by Mn-Salen Macrocyclic Catalysts.
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- Catalysts (2073-4344), 2021, v. 11, n. 4, p. 465, doi. 10.3390/catal11040465
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- Article
Development of Oxygen-Bridged Pyrazole-Based Structures as Cannabinoid Receptor 1 Ligands.
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- Molecules, 2019, v. 24, n. 9, p. 1656, doi. 10.3390/molecules24091656
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- Article
Structure-based drug design, synthesis and biological assays of <italic>P. falciparum</italic> Atg3–Atg8 protein–protein interaction inhibitors.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 3, p. 473, doi. 10.1007/s10822-018-0102-5
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- Article
BET & ELF Quantum Topological Analysis of Neutral 2-Aza-Cope Rearrangement of γ-Alkenyl Nitrones.
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- Molecules, 2017, v. 22, n. 8, p. 1371, doi. 10.3390/molecules22081371
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- Article
Removal of heavy metal ions from wastewaters using dendrimer-functionalized multi-walled carbon nanotubes.
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- Environmental Science & Pollution Research, 2017, v. 24, n. 17, p. 14735, doi. 10.1007/s11356-017-9086-2
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- Article
Pivotal Neighboring-Group Participation in Substitution versus Elimination Reactions – Computational Evidence for Ion Pairs in the Thionation of Alcohols with Lawesson's Reagent.
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- European Journal of Organic Chemistry, 2017, v. 2017, n. 14, p. 1952, doi. 10.1002/ejoc.201700127
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- Article
Designing 'Totem' C<sub>2</sub>-Symmetrical Iron Porphyrin Catalysts for Stereoselective Cyclopropanations.
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- Chemistry - A European Journal, 2016, v. 22, n. 38, p. 13599, doi. 10.1002/chem.201602289
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- Article
Ureido-Pyridazinone Derivatives: Insights into the Structural and Conformational Properties for STAT3 Inhibition.
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- European Journal of Organic Chemistry, 2015, v. 2015, n. 22, p. 4907, doi. 10.1002/ejoc.201500599
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- Article
Roseic Acid and Roseolactones A and B, Furan-Cucurbitane Triterpenes from Russula aurora and R. minutula (Basidiomycota).
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- European Journal of Organic Chemistry, 2014, v. 2014, n. 25, p. 5462, doi. 10.1002/ejoc.201402208
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- Article
Crystallographic, Spectroscopic, and Theoretical Investigation of the Efficiently Separated 21 R and 21 S-Diastereoisomers of Argatroban.
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- Chirality, 2013, v. 25, n. 12, p. 871, doi. 10.1002/chir.22228
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From Cyclopentadiene to Isoxazoline-Carbocyclic Nucleosides; Synthesis of Highly Active Inhibitors of Influenza A Virus H1N1.
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- European Journal of Organic Chemistry, 2013, v. 2013, n. 21, p. 4655, doi. 10.1002/ejoc.201300119
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Complete Characterization of the 3D Properties of the CCR5 Antagonist Vicriviroc through DFT Calculations, NMR Spectroscopy, and X-ray Analysis.
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- European Journal of Organic Chemistry, 2012, v. 2012, n. 26, p. 5069, doi. 10.1002/ejoc.201200586
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- Article
Mechanism of falcipain-2 inhibition by α,β-unsaturated benzo[1,4]diazepin-2-one methyl ester.
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- Journal of Computer-Aided Molecular Design, 2012, v. 26, n. 9, p. 1035, doi. 10.1007/s10822-012-9596-4
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Modeling and Spectroscopic Studies of Synthetic Diazabicyclo Analogs of the HIV-1 Inhibitor BMS-378806 and Evaluation of Their Antiviral Activity.
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- European Journal of Organic Chemistry, 2011, v. 2011, n. 2, p. 287, doi. 10.1002/ejoc.201001073
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Complete <sup>1</sup>H and <sup>13</sup>C assignments of (21 R) and (21 S) diastereomers of argatroban.
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- Magnetic Resonance in Chemistry, 2008, v. 46, n. 1, p. 99, doi. 10.1002/mrc.2122
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Synthesis, Conformational Studies, Binding Assessment and Liposome Insertion of a Thioether-Bridged Mimetic of the Antigen GM3 Ganglioside Lactone.
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- ChemBioChem, 2007, v. 8, n. 14, p. 1646, doi. 10.1002/cbic.200700208
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- Article