Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 5
Results: 16
Structure and electronic properties of [AunV]λ (n = 1–9; λ = 0, ± 1) nanoalloy clusters within density functional theory framework.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02772-7
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An alternative approach to compute atomic hardness.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02768-3
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Theoretical research of covalent and controllable molecular brake based on 9-triptycene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02762-9
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First principles calculation of enhanced absorptions of Sr3MgSi2O8-δSδ in UV region induced by sulfide ions substituting for oxygen ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02761-w
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DFT study of effect of substituents on second-order NLO response of novel BODIPY dyes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02758-5
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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02759-4
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The account of atom-pair dispersion interaction on the stabilization of C–H/π bound phenylacetylene–hydrocarbon complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02757-6
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A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02756-7
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A theoretical study of radical scavenging antioxidant activity of 3-styrylchromone derivatives using DFT based on quantum chemical descriptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02754-9
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Hückeloid model for planar boranes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02752-x
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Hydrogenations of Isocyanic Acid: A Computational Study on Four Possible Concerted Paths for Formamide Formation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02750-z
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Fluxional bis(phenoxy-imine) Zr and Ti catalysts for polymerization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02747-8
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From quantum similarity measures to quantum analogy functors: tools for QShAR, quantitative shape-activity relations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02745-w
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Combinatorial enumeration of stereo, chiral and position isomers of polysubstituted halocarbons: applications to machine learning of proton and 35Cl NMR spectroscopy of halocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02744-x
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Isothermal-isobaric thermodynamics of small HgN clusters. A case study on Hg8.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02739-8
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On the growth behavior, structures, energy, and magnetic properties of bimetallic MnPdn (M = Co, Ni; n = 1–10) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 5, p. 1, doi. 10.1007/s00214-021-02738-9
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