Works matching IS 08943230 AND DT 2023 AND VI 36 AND IP 12
Results: 21
Density functional theory for exploration of chemical reactivity: Successes and limitations.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4589
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A computational study of double perovskites A<sub>2</sub>BI<sub>6</sub> (A = Cs, K, Rb; B = Pt, Sn) invoking density functional theory.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4519
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Unraveling the dependence of proton transfer on solvent polarity in ion pairs of carbamates and dithiocarbamates with nitrogen‐based counterions.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4508
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Incorporation of graphene oxide to metal‐free phthalocyanine through hydrogen bonding for optoelectronic applications: An experimental and computational study.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4496
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Electronic and optical properties of lead‐free double perovskites A<sub>2</sub>BCl<sub>6</sub> (A = Rb, Cs; B = Si, Ge, Sn) for solar cell applications: A systematic computational study.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4492
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Structure, bonding, and interaction with molecular hydrogen of the β‐D‐glucopyranose―silver+ (1:1) complex.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4448
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Biological activity of some thiazolyl‐thiadiazines as BACE‐1 inhibitors for Alzheimer's disease in the light of density functional theory based quantum descriptors.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4444
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Density functional and graph theory computations of vibrational, electronic, and topological properties of porous nanographenes.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4435
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Designing of PC<sub>31</sub>BM‐based acceptors for dye‐sensitized solar cell.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4419
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Investigation of intramolecular hydrogen bonding in naphthoquinone derivatives by quantum chemical calculations.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4413
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Electronegativity: A continuing enigma.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4406
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Removal of erythrosine B dye from wastewater using chitosan boric acid composite material: Experimental and density functional theory findings.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4400
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Molecular docking, synthesis, anticancer activity, and computational investigations of thiazole‐based ligands and their Cu(II) complexes.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4384
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Cover Image.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4383
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Issue Information.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4382
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Variation in electrophilicity on electronic excitation.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4359
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The synergetic and multifaceted nature of carbon–carbon rotation reveals the origin of conformational barrier heights with bulky alkane groups.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4352
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Can van der Waals constants be used in the chemical reactivity analysis? A new approach as a support to minimum magnetizability principle.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4350
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Direct dynamics simulation of the thermal O(<sup>3</sup>P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4339
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Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4337
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Ligand effect on the stability, reactivity, and acidity of imidazolium systems.
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- Journal of Physical Organic Chemistry, 2023, v. 36, n. 12, p. 1, doi. 10.1002/poc.4331
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