Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 2
Results: 13
Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2421-6
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A computational study of the ozonolysis of sabinene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2420-7
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Solvent effect on vibrational circular dichroism of chiral amino acids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2419-0
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Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2418-1
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Fluorination of benzene with disubstituted N-fluoropyridinium salts in acetonitrile solution: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2417-2
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State-to-state dynamics of the Cl(<sup>2</sup>P) + C<sub>2</sub>H<sub>6</sub>(ν<sub>5</sub>, ν<sub>1</sub> = 0, 1) → HCl(v′, j′) + C<sub>2</sub>H<sub>5</sub> hydrogen abstraction reactions
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2416-3
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Computational modeling of curcumin-based fluorescent probe molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2415-4
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Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-019-2414-5
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Role of alloying in Cu<sub>2</sub>O conversion anode for Li-ion batteries.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2412-z
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Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2411-0
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Inhibition mechanism of cathepsin B by curcumin molecule: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2410-1
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Defect analysis of TiO<sub>2</sub> doped with ytterbium and nitrogen by ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2409-7
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Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 2, p. 1, doi. 10.1007/s00214-018-2406-x
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