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Oxide Solid–Solution Catalysts with Good Redox Properties for Liquid–Phase Aerobic Additive–Free Oxidation: A Review.
- Published in:
- ChemCatChem, 2024, v. 16, n. 12, p. 1, doi. 10.1002/cctc.202301367
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- Publication type:
- Article
Proton-Coupled Electron Transfer and Hydrogen Tunneling in Olive Oil Phenol Reactions.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 12, p. 6341, doi. 10.3390/ijms25126341
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- Article
A Voyage into Chemical Bonds and Aromaticity.
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- Chemistry - A European Journal, 2024, v. 30, n. 31, p. 1, doi. 10.1002/chem.202401206
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- Article
On the History of the Lennard‐Jones Potential.
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- Annalen der Physik, 2024, v. 536, n. 6, p. 1, doi. 10.1002/andp.202400115
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- Article
Chloridionentitration – neuer Indikator für den Chemieunterricht.
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- Chemkon - Chemie Konkret, 2024, v. 31, n. 4, p. 150, doi. 10.1002/ckon.202300058
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- Article
Recent Progress on Cathode Materials for Rechargeable Zinc Ion Batteries.
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- ChemNanoMat, 2024, v. 10, n. 6, p. 1, doi. 10.1002/cnma.202300615
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- Article
Feature Papers in Compounds (2022–2023).
- Published in:
- 2024
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- Publication type:
- Editorial
Optimizing biodiesel production from waste with computational chemistry, machine learning and policy insights: a review.
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- Environmental Chemistry Letters, 2024, v. 22, n. 3, p. 1005, doi. 10.1007/s10311-024-01700-y
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- Publication type:
- Article
Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 11, p. 6201, doi. 10.3390/ijms25116201
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- Publication type:
- Article
Feasibility of Formulating Ecosystem Biogeochemical Models From Established Physical Rules.
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- Journal of Geophysical Research. Biogeosciences, 2024, v. 129, n. 6, p. 1, doi. 10.1029/2023JG007674
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- Publication type:
- Article
Computational Chemistry Strategies to Investigate the Antioxidant Activity of Flavonoids—An Overview.
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- Molecules, 2024, v. 29, n. 11, p. 2627, doi. 10.3390/molecules29112627
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- Publication type:
- Article
Scaffold‐Oriented Asymmetric Catalysis: Conformational Modulation of Transition State Multivalency during a Catalyst‐Controlled Assembly of a Pharmaceutically Relevant Atropisomer.
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- Chemistry - A European Journal, 2024, v. 30, n. 30, p. 1, doi. 10.1002/chem.202401109
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- Publication type:
- Article
Understanding Defects in Amorphous Silicon with Million‐Atom Simulations and Machine Learning.
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- Angewandte Chemie, 2024, v. 136, n. 22, p. 1, doi. 10.1002/ange.202403842
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- Publication type:
- Article
Experimental and theoretical insights into Artemisia Stems aqueous extract as a sustainable and eco–friendly corrosion inhibitor for mild steel in 1 M HCl environment.
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- Environmental Science & Pollution Research, 2024, v. 31, n. 25, p. 36643, doi. 10.1007/s11356-024-33636-9
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- Publication type:
- Article
Explainable chemical artificial intelligence from accurate machine learning of real-space chemical descriptors.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48567-9
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- Publication type:
- Article
ATENA: A Web-Based Tool for Modelling Metal Oxide Nanoparticles Based on NanoFingerprint Quantitative Structure–Activity Relationships.
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- Molecules, 2024, v. 29, n. 10, p. 2235, doi. 10.3390/molecules29102235
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- Publication type:
- Article
NBN‐ and BNB‐Phenalenyls: the Yin and Yang of Heteroatom‐doped π Systems.
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- Chemistry - A European Journal, 2024, v. 30, n. 27, p. 1, doi. 10.1002/chem.202400320
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- Publication type:
- Article
Discovery of anion‐pillared metal–organic frameworks for efficient SO<sub>2</sub>/CO<sub>2</sub> separation via computational screening.
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- AIChE Journal, 2024, v. 70, n. 5, p. 1, doi. 10.1002/aic.18351
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- Publication type:
- Article
The utility of Hibiscus sabdariffa L. to prepare metal oxides NPs for clinical application on osteoporosis supported by theoretical study.
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- Bioprocess & Biosystems Engineering, 2024, v. 47, n. 5, p. 753, doi. 10.1007/s00449-024-03012-5
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- Publication type:
- Article
Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics.
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- Entropy, 2024, v. 26, n. 5, p. 399, doi. 10.3390/e26050399
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- Article
Structural studies of supramolecular complexes and assemblies by ion mobility mass spectrometry.
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- Mass Spectrometry Reviews, 2024, v. 43, n. 3, p. 526, doi. 10.1002/mas.21851
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- Publication type:
- Article
On the shoulder of giants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03114-z
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- Publication type:
- Article
The Chemistry Development Kit in 2024: improving cheminformatics research.
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- Research Ideas & Outcome Journal, 2024, p. 1, doi. 10.3897/rio.10.e124884
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- Publication type:
- Article
The Inhibition Activity of Natural Methoxyflavonoid from Inula britannica on Soluble Epoxide Hydrolase and NO Production in RAW264.7 Cells.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 8, p. 4357, doi. 10.3390/ijms25084357
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- Publication type:
- Article
A strategy of combining energy-resolved mass spectrometry and density functional theory for the recognition of forsythoside isomers.
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- Rapid Communications in Mass Spectrometry: RCM, 2024, v. 38, n. 7, p. 1, doi. 10.1002/rcm.9709
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- Publication type:
- Article
The ongoing journey in targeting hemodynamic interventions: missing miles for missing the last micron?
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- Intensive Care Medicine Experimental, 2024, v. 12, n. 1, p. 1, doi. 10.1186/s40635-024-00621-y
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- Publication type:
- Article
MolFeSCue: enhancing molecular property prediction in data-limited and imbalanced contexts using few-shot and contrastive learning.
- Published in:
- Bioinformatics, 2024, v. 40, n. 4, p. 1, doi. 10.1093/bioinformatics/btae118
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- Publication type:
- Article
A computational study of the structures and base-pairing properties of pyrrolizidine alkaloid-derived DNA adducts.
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- Canadian Journal of Chemistry, 2024, v. 102, n. 4, p. 187, doi. 10.1139/cjc-2023-0177
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- Publication type:
- Article
An Enzyme Immunoassay Developed for the Determination of Methylene Blue in Aquatic Products Based on a Novel Hapten.
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- Chemosensors, 2024, v. 12, n. 4, p. 52, doi. 10.3390/chemosensors12040052
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- Publication type:
- Article
Exploring Geometrical, Electronic and Spectroscopic Properties of 2-Nitroimidazole-Based Radiopharmaceuticals via Computational Chemistry Methods.
- Published in:
- Molecules, 2024, v. 29, n. 7, p. 1505, doi. 10.3390/molecules29071505
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- Publication type:
- Article
Improved Approach for ab Initio Calculations of Rate Coefficients for Secondary Reactions in Acrylate Free-Radical Polymerization.
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- Polymers (20734360), 2024, v. 16, n. 7, p. 872, doi. 10.3390/polym16070872
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- Publication type:
- Article
Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2022)" conference.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 4, p. 1, doi. 10.1007/s00214-024-03105-0
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- Publication type:
- Article
A molecular mechanics implementation of the cyclic cluster model.
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- Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2024, v. 79, n. 4, p. 201, doi. 10.1515/znb-2023-0090
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- Article
On topological indices and entropy measures of beryllonitrene network via logarithmic regression model.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-57601-1
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- Publication type:
- Article
Review of Recent Computational Research on the Adsorption of PFASs with a Variety of Substrates.
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- International Journal of Molecular Sciences, 2024, v. 25, n. 6, p. 3445, doi. 10.3390/ijms25063445
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- Article
Advancement in structure elucidation of natural medium-sized lactones through synthesis and theoretical calculations.
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- Bioscience, Biotechnology & Biochemistry, 2024, v. 88, n. 3, p. 260, doi. 10.1093/bbb/zbad179
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- Publication type:
- Article
Behind the Scenes of PluriZyme Designs.
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- Eng, 2024, v. 5, n. 1, p. 91, doi. 10.3390/eng5010006
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- Publication type:
- Article
Non-Covalent Interactions in Coordination Chemistry.
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- Inorganics, 2024, v. 12, n. 3, p. 79, doi. 10.3390/inorganics12030079
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- Publication type:
- Article
Recent progress toward high-performance dye-sensitized solar cells: a review.
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- Journal of the Iranian Chemical Society, 2024, v. 21, n. 3, p. 577, doi. 10.1007/s13738-024-02967-2
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- Publication type:
- Article
Solvent Polarity/Polarizability Parameters: A Study of Catalan's SPP N , Using Computationally Derived Molecular Properties, and Comparison with π * and E T (30).
- Published in:
- Liquids (2673-8015), 2024, v. 4, n. 1, p. 163, doi. 10.3390/liquids4010008
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- Publication type:
- Article
Solvatochromic and Computational Study of Some Cycloimmonium Ylids.
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- Liquids (2673-8015), 2024, v. 4, n. 1, p. 171, doi. 10.3390/liquids4010009
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- Publication type:
- Article
Automated Equations of State Tuning Workflow Using Global Optimization and Physical Constraints.
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- Liquids (2673-8015), 2024, v. 4, n. 1, p. 261, doi. 10.3390/liquids4010012
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- Publication type:
- Article
Design of Molecularly Imprinted Polymers Using Supercritical Carbon Dioxide Technology.
- Published in:
- Molecules, 2024, v. 29, n. 5, p. 926, doi. 10.3390/molecules29050926
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- Publication type:
- Article
Computational high-pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime.
- Published in:
- WIREs: Computational Molecular Science, 2024, v. 14, n. 2, p. 1, doi. 10.1002/wcms.1708
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- Publication type:
- Article
Beyond MD17: the reactive xxMD dataset.
- Published in:
- Scientific Data, 2024, v. 11, p. 1, doi. 10.1038/s41597-024-03019-3
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- Publication type:
- Article
Catalysis on Zeolites and Zeolite-like Materials.
- Published in:
- Catalysts (2073-4344), 2024, v. 14, n. 2, p. 128, doi. 10.3390/catal14020128
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- Publication type:
- Article
Corrosion inhibition performance of organic compounds and theoretical calculations based on density functional theory (DFT).
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- Corrosion Reviews, 2024, v. 42, n. 1, p. 1, doi. 10.1515/corrrev-2022-0112
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- Publication type:
- Article
Penisimplicins A and B: Novel Polyketide–Peptide Hybrid Alkaloids from the Fungus Penicillium simplicissimum JXCC5.
- Published in:
- Molecules, 2024, v. 29, n. 3, p. 613, doi. 10.3390/molecules29030613
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- Publication type:
- Article
Targeted Covalent Inhibitors in Drug Discovery, Chemical Biology and Beyond.
- Published in:
- Pharmaceuticals (14248247), 2024, v. 17, n. 2, p. 206, doi. 10.3390/ph17020206
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- Publication type:
- Article
Transforming Academic Research: A Business Model for Chemical-Computational Laboratory.
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- TEM Journal, 2024, v. 13, n. 1, p. 123, doi. 10.18421/TEM131-12
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- Publication type:
- Article