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Maximising the consistency of the presentation of the molecular level with its quantum mechanical description: challenges and opportunities.
- Published in:
- Pure & Applied Chemistry, 2024, v. 96, n. 5, p. 671, doi. 10.1515/pac-2023-1121
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- Publication type:
- Article
Crucial role of the internalisation of the distinction between dependent and independent variables for clearer chemistry understanding.
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- Pure & Applied Chemistry, 2024, v. 96, n. 5, p. 743, doi. 10.1515/pac-2023-1119
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- Publication type:
- Article
Computational study of acylphloroglucinols: an investigation with many branches.
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- Pure & Applied Chemistry, 2019, v. 91, n. 4, p. 597, doi. 10.1515/pac-2018-0909
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- Publication type:
- Article
5<sup>th</sup> International IUPAC Conference on Green Chemistry (5<sup>th</sup> ICGC).
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- Pure & Applied Chemistry, 2016, v. 88, n. 1/2, p. 1, doi. 10.1515/pac-2015-5009
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- Publication type:
- Article
5<sup>th</sup> International IUPAC Conference on Green Chemistry (5<sup>th</sup> ICGC).
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- 2016
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- Publication type:
- Proceeding
Intramolecular Hydrogen Bonding and Conformational Preferences of Arzanol--An Antioxidant Acylphloroglucinol.
- Published in:
- Molecules, 2017, v. 22, n. 8, p. 1294, doi. 10.3390/molecules22081294
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- Article
Intramolecular Hydrogen Bonds in Conformers of Quinine and Quinidine: An HF, MP2 and DFT Study.
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- Molecules, 2017, v. 22, n. 2, p. 245, doi. 10.3390/molecules22020245
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- Publication type:
- Article
Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis.
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- Journal of Molecular Modeling, 2014, v. 20, n. 11, p. 1, doi. 10.1007/s00894-014-2464-5
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- Publication type:
- Article
Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps.
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- Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2337-y
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- Publication type:
- Article
Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability.
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- Journal of Molecular Modeling, 2013, v. 19, n. 5, p. 2127, doi. 10.1007/s00894-012-1684-9
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- Publication type:
- Article
The Study of Molecules and Processes in Solution: An Overview of Questions, Approaches and Applications.
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- Computation, 2024, v. 12, n. 4, p. 78, doi. 10.3390/computation12040078
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- Publication type:
- Article
Implicit and Explicit Solvent Effects on the Global Reactivity and the Density Topological Parameters of the Preferred Conformers of Caespitate.
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- Computation, 2024, v. 12, n. 1, p. 5, doi. 10.3390/computation12010005
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- Publication type:
- Article
Different mutual positions of double bonds in open carbon chains and corresponding information from magnetically induced current densities.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 18, p. N.PAG, doi. 10.1002/qua.25941
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- Publication type:
- Article
An investigation of aromaticity in hydroxybenzenes based on the study of magnetically induced current density.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 14, p. n/a, doi. 10.1002/qua.25382
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- Publication type:
- Article
The conformational preferences of acylphloroglucinols-a promising class of biologically active compounds.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 23, p. 3691, doi. 10.1002/qua.24012
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- Publication type:
- Article
Computational study of the patterns of weaker intramolecular hydrogen bonds stabilizing acylphloroglucinols.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 14, p. 2650, doi. 10.1002/qua.23280
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- Publication type:
- Article
A comparative study of the dimers of selected hydroxybenzenes.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 2, p. 519, doi. 10.1002/qua.23025
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- Publication type:
- Article
Interplay of intramolecular hydrogen bonds, OH orientations, and symmetry factors in the stabilization of polyhydroxybenzenes.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 14, p. 3701, doi. 10.1002/qua.22845
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- Publication type:
- Article
Adducts of acylphloroglucinols with explicit water molecules: Similarities and differences across a sufficiently representative number of structures.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 13, p. 2378, doi. 10.1002/qua.22704
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- Publication type:
- Article
A computational study of the carboxylic acid of phloroglucinol in vacuo and in water solution.
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 3, p. 595, doi. 10.1002/qua.22262
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- Publication type:
- Article
A computational study of the interactions of the caespitate molecule with water.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 10, p. 1772, doi. 10.1002/qua.21594
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- Publication type:
- Article
In Silico Approach: Anti-Tuberculosis Activity of Caespitate in the H37Rv Strain.
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- Current Issues in Molecular Biology, 2024, v. 46, n. 7, p. 6489, doi. 10.3390/cimb46070387
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- Publication type:
- Article
Information on Gas-Phase Diatomic Molecules from Magnetically Induced Current Densities.
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- Journal of Computational Chemistry, 2018, v. 39, n. 1, p. 52, doi. 10.1002/jcc.25083
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- Publication type:
- Article
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu<sup>2+</sup> ion: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2381-2
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- Publication type:
- Article
Computational study of mbandakamine A: a dimeric naphthylisoquinoline alkaloid with antimalarial activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 11, p. 1, doi. 10.1007/s00214-018-2323-z
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- Publication type:
- Article
Investigating the properties of muchimangin B through comparisons with related and model structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 5, p. 1, doi. 10.1007/s00214-016-1874-0
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- Publication type:
- Article
Computational study of naphthylisoquinoline alkaloids with antimalarial activity from Dioncophyllaceae and Ancistrodaceae in vacuo.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 4, p. 1, doi. 10.1007/s00214-016-1843-7
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- Publication type:
- Article
Comparison of the Molecular Properties of Euglobals Differing by the Mutual Positions of the Two R–C=O Groups (R = H and CH 2 CH(CH 3) 2): A Computational Study.
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- Chemistry (2624-8549), 2023, v. 5, n. 4, p. 2120, doi. 10.3390/chemistry5040144
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- Publication type:
- Article
5th International IUPAC Conference on Green Chemistry (Durban, South Africa, August 17-21, 2014).
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- Green Processing & Synthesis, 2014, v. 3, n. 2, p. 167, doi. 10.1515/gps-2014-0012
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- Publication type:
- Article
CHEMISTRY PRACTICES IN THE VHAVENDA INDIGENOUS SOCIETY.
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- Indilingua: African Journal of Indigenous Knowledge Systems, 2017, v. 16, n. 2, p. 221
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- Publication type:
- Article
Green Chemistry as a Central Area for Interfaces between the Humanities and Sciences.
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- Ometeca, 2010, v. 14/15, p. 164
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- Publication type:
- Article
Investigation of solvent effects on the aromaticity of hydroxybenzenes, considering magnetically induced current densities in adducts with explicit water molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 5, p. 1, doi. 10.1007/s00214-024-03116-x
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- Publication type:
- Article
Maximizing advantages and minimizing misinterpretation risks when using analogies in the presentation of chemistry concepts: a design challenge.
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- Physical Sciences Reviews, 2024, v. 9, n. 6, p. 2195, doi. 10.1515/psr-2022-0318
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- Publication type:
- Article
Complexes of a model trimeric acylphloroglucinol with a Cu<sup>2+</sup> ion: a DFT study.
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- Physical Sciences Reviews, 2024, v. 9, n. 4, p. 1837, doi. 10.1515/psr-2022-0320
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- Publication type:
- Article
Conformational preferences and intramolecular hydrogen bonding patterns of tetraflavaspidic acid BBBB – a tetrameric acylphloroglucinol.
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- Physical Sciences Reviews, 2023, v. 8, n. 11, p. 4179, doi. 10.1515/psr-2021-0239
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- Publication type:
- Article
The spontaneity of chemical reactions: challenges with handling the concept and its implications.
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- Physical Sciences Reviews, 2023, v. 8, n. 11, p. 4099, doi. 10.1515/psr-2021-0144
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- Publication type:
- Article
Computational studies of biologically active alkaloids of plant origin: an overview.
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- Physical Sciences Reviews, 2023, v. 8, n. 1, p. 73, doi. 10.1515/psr-2019-0132
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- Publication type:
- Article
Educational components in the supervision of chemistry postgraduate students: experiences and reflections.
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- Physical Sciences Reviews, 2022, v. 7, n. 7, p. 785, doi. 10.1515/psr-2020-0116
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- Publication type:
- Article
Correlation Effects in Trimeric Acylphloroglucinols.
- Published in:
- Computation, 2021, v. 9, n. 11, p. 121, doi. 10.3390/computation9110121
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- Publication type:
- Article
Five- and six-member bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study.
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- Journal of Molecular Modeling, 2020, v. 26, n. 1, p. 1, doi. 10.1007/s00894-019-4208-z
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- Publication type:
- Article
Complexes of arzanol with a Cu ion: a DFT study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 10, p. 1, doi. 10.1007/s00894-017-3443-4
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- Publication type:
- Article