Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 8
Results: 20
Effects of nitrogen atoms on the stability and reactivity of tricyclic boracarbenes by DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02659-z
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Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02658-0
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Favipiravir tautomerism: a theoretical insight.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02656-2
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A theoretical study on water-assisted excited state double proton transfer process in substituted 2,7-diazaindole-H<sub>2</sub>O complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02655-3
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Three-center two-electron bonds in the boranes B<sub>2</sub>H<sub>6</sub> and B<sub>3</sub>H<sub>8</sub><sup>−</sup> from the quantum interference perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02654-4
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1,3-Dipolar cycloaddition reaction of indoles with tosyl azide, subsequent dehydroaromatization and ring-opening cascade: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02653-5
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Revisiting immiscibility through DFT chemical descriptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02652-6
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DFT study of VOC pollutants catalyzed by optimal Mo<sub>x</sub>O<sub>y</sub>: exploration of reaction mechanism of CH<sub>3</sub>R (R=CHO, CH<sub>2</sub>OH) + MoO<sub>2</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02651-7
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Theoretical investigation on the non-covalent interactions of acetaminophen complex in different solvents: study of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02650-8
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Photoionization of pyrrole from the B2 state: a computational study on the effects of Rydberg–valence mixing.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02649-1
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Spectroscopic properties of diatomic molecules CdI and CsCd: ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02648-2
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A DFT/TDDFT and QTAIM based investigation of the titanium-doped Boron-38 cluster.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02647-3
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Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02646-4
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Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02645-5
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The formation of H···X hydrogen bond, C···X carbon-halide or Si···X tetrel bonds on the silylene-halogen dimers (X = F or Cl): intermolecular strength, molecular orbital interactions and prediction of covalency
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02644-6
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Analyzing the N–H<sup>+</sup><sup>...</sup>π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02643-7
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Heats of formation for aluminium compounds with EnAt1 and EnAt2.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02642-8
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Computer-designed melatonin derivatives: potent peroxyl radical scavengers with no pro-oxidant behavior.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02641-9
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Photochemical activation of carbon dioxide in Mg<sup>+</sup>(CO<sub>2</sub>)(H<sub>2</sub>O)<sub>0,1</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02640-w
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Accurate atomic electron affinities calculated by using anionic Gaussian basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 8, p. N.PAG, doi. 10.1007/s00214-020-02629-5
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