Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 3
Results: 14
Periodic density functional theory study of the Raman spectrum of the hydrated uranyl oxyhydroxide mineral becquerelite.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2437-y
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The "|Δμ| big is good" rule, the maximum hardness, and minimum electrophilicity principles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2435-0
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Chemical bonding in the hexamethylbenzene-SO<sup>2+</sup> dication.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2434-1
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Theoretical investigations on mechanisms and kinetics of OH + (CH<sub>3</sub>)<sub>2</sub>NNH<sub>2</sub> reaction in the atmosphere.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2433-2
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Atomic basis functions for molecular electronic structure calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2432-3
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DFT modelling of the infrared spectra for the isolated and the micro-hydrated forms of uracil.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2431-4
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Combining polarizable embedding with the Frenkel exciton model: applications to absorption spectra with overlapping solute-solvent bands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2430-5
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Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@β-CD inclusion complexes: QTAIM and NBO analyses.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2429-y
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DFT study of small gas molecules adsorbed on undoped and N-, Si-, B-, and Al-doped graphene quantum dots.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2428-z
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Toward a microscopic understanding of the catalytic oxidation of methane on metal surfaces using density functional theory: a review.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2427-0
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Theoretical study of hydrogen abstraction by small radicals from cyclohexane-carbonyl-hydroperoxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2426-1
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i-Motif DNA structures upon electric field exposure: completing the map of induced genetic errors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2423-4
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A heuristic estimate of molecular correlation energies using pair correlation energies of localized molecular orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-019-2422-5
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Trajectory-guided sampling for molecular dynamics simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 3, p. 1, doi. 10.1007/s00214-018-2413-y
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