Works matching IS 1432881X AND DT 2023 AND VI 142 AND IP 2
Results: 12
Edge resolvability of crystal cubic carbon structure.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02964-3
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First-principle investigation of structures and energy properties of (Pt3Cu)n, n = 10–11 nanoclusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02963-4
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Exploring an intermolecular Ge/B frustrated Lewis pair from a multicentre Zintl Lewis base.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02961-6
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DFT exploration of the electronic, optical, phonon and thermoelectrical performances of bulk and monolayered AuCN.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02960-7
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A catastrophe theory-based model for optimal control of chemical reactions by means of oriented electric fields.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02959-0
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(ZnO)<sub>42</sub> nanocluster: a novel visibly active magic quantum dot under first principle investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02958-1
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A quantum-classical correspondence in the dynamics around higher order saddle points: a Bohmian perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02957-2
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BO<sub>2</sub> substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02956-3
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Hydrogen adsorption on methyl-functionalized IRMOF-1 and IRMOF-18 by molecular simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02954-5
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Relativistic coupled-cluster study of SrF for low-energy precision tests of fundamental physics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-023-02953-6
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Dominant changes in centre Fe atom of decamethyl-ferrocene from ferrocene in methylation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-022-02949-8
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DFT studies of the effect of sulfur impurities on the structural, electronic and magnetic properties of iron (100).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2023, v. 142, n. 2, p. 1, doi. 10.1007/s00214-022-02945-y
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