Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 12
Results: 12
Computational study of noncovalent interactions within the various complexes of para aminosalicylic acid and Cr2+, Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+ cations: exploration of the enhancing effect of the cation–π interaction on the intramolecular hydrogen bond
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02700-1
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Can a decrease in anti-aromaticity increase the dihydrogen activation ability of a frustrated phosphorous/borane Lewis pair?: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02698-6
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Simulation of vibrationally resolved absorption spectra of neutral and cationic polyaromatic hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02697-7
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Elaborating and modulating the excited state intramolecular proton transfer behavior for 2-benzothiazole-2-yl-5-hex-1-ynyl-phenol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02696-8
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Kinetics theoretical study of the O(3P) + C2H6 reaction on an ab initio-based global potential energy surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02695-9
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Reactivity of arsenoplatin complex versus water and thiocyanate: a DFT benchmark study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02694-w
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Many-electron theory based on a similarity transformation and a condensate reference system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02691-z
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Tuning pyrrole oligomers for optoelectronic and anti-corrosion applications: a DFT/TDDFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02690-0
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QSAR modeling of PET imaging agents for the diagnosis of Parkinson's disease targeting dopamine receptor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02687-9
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Comparison of DAFH and FALDI-like approaches.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02686-w
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The eigenvalue problem of one-dimensional Dirac operator.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02685-x
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On the synergy of matrix-isolation infrared spectroscopy and vibrational configuration interaction computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 12, p. 1, doi. 10.1007/s00214-020-02682-0
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