Works matching IS 1432881X AND DT 2024 AND VI 143 AND IP 12
Results: 7
First-principles study of the structural, electronic, dielectric, and dynamical properties of gallium nitride in the graphite-like hexagonal P6<sub>3</sub>/mmc phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03158-1
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Theoretical investigation of the interactions of trimer structures formed by HNO<sub>3</sub> and HBr together with H<sub>2</sub>O molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03153-6
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Molecular designing and structural tuning of derivatives of 4,7-divinyl-1H-benzo[b]silole for optoelectronic properties using DFT and TD-DFT methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03152-7
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Tetracyanoethylene Na+/K+ radical anion coordination sites unveiled via electronic and vibrational fingerprints.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03151-8
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The atmospheric impact of halogenated cycloalkanes (cyc-C<sub>n</sub>X<sub>s</sub>, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03149-2
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Elastic properties of TiS<sub>2</sub> material at high pressure by a first-principles DFT approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03147-4
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A non-catalytic oxidative desulfurization of thiophene and benzothiophene by peroxyacetic acid oxidant.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2024, v. 143, n. 12, p. 1, doi. 10.1007/s00214-024-03146-5
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