Works matching IS 1432881X AND DT 2022 AND VI 141 AND IP 3
Results: 8
First-principles DFT insights into the mechanisms of CO<sub>2</sub> reduction to CO on Fe (100)-Ni bimetals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02879-5
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02878-6
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The ethanol–metal interaction in bimetallic clusters of Pt and Rh.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02877-7
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Theoretical study of the substituent effect on the O–H insertion reaction of copper carbenoids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02876-8
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Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02873-x
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Analyzing cases of significant nondynamic correlation with DFT using the atomic populations of effectively localized electrons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02871-z
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Dihydrogen attachment and dissociation reactions in Fe(H)<sub>2</sub>(H<sub>2</sub>)(PEtPh<sub>2</sub>)<sub>3</sub>: a DFT potential-energy scan.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02870-0
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The reliability of the small-core lanthanide effective core potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 3, p. 1, doi. 10.1007/s00214-022-02867-9
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