Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 4
Results: 14
Role of intramolecular hydrogen bonds and electron withdrawing groups in the acidity of aldimines and ketimines: a density functional theory study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2451-0
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Differential many-body effects for initial and core ionic states: impact on XPS spectra.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2450-1
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Enhanced luminescence efficiency of structurally tailored new coumarin-based heterocyclic organic materials: a DFT/TD-DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2448-8
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Comparative studies on the effect of CB[8] on the charge transfer interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2447-9
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Exploration of tautomerizations of succinimide and maleimide assisted by ammonia and methanol: a theoretical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2446-x
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QTAIM method for accelerated prediction of band gaps in perovskites.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2445-y
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B-doped C<sub>3</sub>N monolayer: a robust catalyst for oxidation of carbon monoxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2444-z
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Ab initio calculations of electronic structure of the BaCs molecule: adiabatic potential energy curves, spectroscopic constants, spin–orbit effect and permanent and transition electric dipole moments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2443-0
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Structural, bonding, and superhalogen properties of Au<sub>4</sub>X<sub>4</sub><sup>−/0</sup> (X = F, Cl, Br, and I) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2442-1
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The complexation reaction of oxotitanium(IV) tetraphenylporphyrin with benzoyl peroxide: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2441-2
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Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2440-3
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Elastic, piezoelectric and thermal properties of zinc-blende AlN under pressure.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2439-9
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Exploring the structural and electronic properties of double-Fe atom-doped Si<sub>20</sub> cluster by quantum chemical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2438-x
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Physicochemical properties of the three-cavity form of calix[n = 4, 6, 8]aren molecules: DFT investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 4, p. N.PAG, doi. 10.1007/s00214-019-2425-2
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