Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 6
Results: 16
Effect of cobalt doping on H<sub>2</sub> generation mechanism of Mo-edge from density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02785-2
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Theoretical study on hydrogen storage of pristine bilayer hexagonal boron nitride.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02784-3
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Detailed theoretical kinetics studies on the product formation from the reaction of the criegee intermediate CH<sub>2</sub>OO with H<sub>2</sub>O molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02779-0
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Relativistic effects for the superheavy reaction Og + 2Ts<sub>2</sub> → OgTs<sub>4</sub> (T<sub>d</sub> or D<sub>4h</sub>): dramatic relativistic effects for atomization energy of superheavy Oganesson tetratennesside OgTs<sub>4</sub> and prediction of the existence of tetrahedral OgTs<sub>4</sub>
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02777-2
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Copper and neurodegenerative disorders: potential drugs for possible successful treatment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02776-3
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Chemical reactivity studies by the natural orbital functional second-order Møller–Plesset (NOF-MP2) method: water dehydrogenation by the scandium cation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02775-4
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Infrared spectra of neutral polycyclic aromatic hydrocarbons based on machine learning potential energy surface and dipole mapping.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02773-6
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A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02770-9
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Explicit solvation effects on low-index Fe surfaces and small particles as adsorbents of Arsenic species: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02767-4
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A new active learning approach for global optimization of atomic clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02766-5
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Electronic excited states of benzene in interaction with water clusters: influence of structure and size: Time dependent density functional theory vs multireference wavefunction approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02764-7
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On the stabilization of the Li+-Li+ interaction by microsolvation with rare-gas atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02763-8
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Self-interaction-correction and electron removal energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02753-w
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Bonding in M(NHB<sup>Me</sup>)<sub>2</sub> and M[Mn(CO)<sub>5</sub>]<sub>2</sub> complexes (M=Zn, Cd, Hg; NHB<sup>Me</sup>=(HCN<sup>Me</sup>)<sub>2</sub>B): divalent group 12 metals with zero oxidation state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02751-y
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Including tunneling into the classical cross sections and rate constants for the N(<sup>2</sup>D) + H<sub>2</sub> (v = 0, j = 0) reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02749-6
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Diabatic potential energy curves for the 4Π states of SH: Application of the block diagonalization method to disentangle Rydberg and autoionizing valence states embedded in the electron-scattering continuum.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 6, p. 1, doi. 10.1007/s00214-021-02746-9
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