Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 1
Results: 12
Tuning the electronic effects in designing ligands for the inhibition of rotamase activity of FK506 binding protein.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02717-6
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DFT insight into Hashmi phenol synthesis catalyzed by Au single-walled nanotubes: mechanism and charge effect.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02715-8
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Study of self-assembly system of norfloxacin molecularly imprinted polymers based on simulated design.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02712-x
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The mechanism studies of catalytic chemoselective conjugate addition of amino alcohols to α,β-unsaturated ester.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02711-y
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Value of NMR relaxation parameters of diamagnetic molecules for quantum information processing: optimizing the coherent phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02706-9
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Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02705-w
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Sodium isocyanide–Helium potential energy surface and astrophysical applications.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02704-x
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Insights into the mechanism and regioselectivity of the [3 + 2] cycloaddition reactions of cyclic nitrone to nitrile functions with a molecular electron density theory perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02703-y
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Electrostatic potentials at the nuclei of atoms and molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02701-0
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Excitation energies through Becke's exciton model within a Cartesian-grid KS DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02699-5
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Understanding the regioselectivity of the copper(I)- and ruthenium(II)- catalyzed [3 + 2] cycloadditions of azido derivative of ribose with terminal alkyne: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02693-x
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The role of the phosphorus lone pair in the low-energy binuclear phospholyl vanadium carbonyl structures: comparison with cyclopentadienyl analogues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 1, p. 1, doi. 10.1007/s00214-020-02692-y
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