Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 10
Results: 12
A theoretical study of β-hydroxybutenyl with O<sub>2</sub> on the HOC<sub>4</sub>H<sub>6</sub>OO· potential energy surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02842-w
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Description of covalent bond in terms of generalized charges. The bond length.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02841-x
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Well-normalized charge-transfer models: a more general derivation of the hard/soft-acid/base principle.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02840-y
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QM and QM/MM study on inhibition mechanism of polyphenolic compounds as non-classical inhibitors of α-human carbonic anhydrase (II).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02839-5
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Modeling environmental effects in two-photon circular dichroism calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02838-6
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Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02837-7
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Abinitio study of the structural and electronic properties of Al/Mg-doped NaMO<sub>2</sub> (M = V, Cr and Ni) for sodium-ion batteries application.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02836-8
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Effect of Cr<sup>3+</sup> doped on electronic and magnetic properties of SrFe<sub>12</sub>O<sub>19</sub> by first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02835-9
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Kinetic insights into ethynyl radical with isobutane and neopentane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02833-x
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Dramatic relativistic and magnetic Breit effects for the superheavy reaction Og + 3Ts<sub>2</sub> → OgTs<sub>6</sub>: prediction of atomization energy and the existence of the superheavy octahedral oganesson hexatennesside OgTs<sub>6</sub>
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02832-y
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Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02830-0
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Preface to the special collection in honor of Fernand Spiegelman.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 10, p. 1, doi. 10.1007/s00214-021-02826-w
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