Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 4
Results: 17
Hirshfeld partitioning from non-extensive entropies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2077-z
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Development of a polarizable and flexible model of the hydrated ion potential to study the intriguing case of Sc(III) hydration.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2075-1
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Diffusion of the small, very polar, drug piracetam through a lipid bilayer: an MD simulation study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2073-3
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Highly accurate computation of free energies in complex systems through horsetail QM/MM molecular dynamics combined with free-energy perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2078-y
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Theoretical study of the catalytic mechanism of glyoxylate carboligase and its mutant V51E.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2079-x
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DFT modelling of the infrared spectra for isolated and aqueous forms of adenine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2076-0
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A quantum chemical definition of electron-nucleus correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2081-3
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Computational prediction of the preferred glycation sites of model helical peptides derived from human serum albumin (HSA) and lysozyme helix 4 (LH4).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2070-6
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Comparison between cluster and supercell approaches: the case of defects in diamond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2071-5
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Temperature effects on the friction-like mode of graphite.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2072-4
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A theoretical study of the HFSi:N-base ( n = 1-4) tetrel-bonded complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2069-z
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Enhancing sampling in atomistic simulations of solid-state materials for batteries: a focus on olivine $$\hbox {NaFePO}_4$$.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2064-4
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Electronic structure and rearrangements of anionic [ClMg(η-OC)] and [ClMg(η-CO)] complexes: a quantum chemical topology study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2082-2
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Theoretical study of a proton wire mechanism for the peptide bond formation in the ribosome.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2066-2
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A theoretical investigation of water-solute interactions: from facial parallel to guest-host structures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2074-2
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Theoretical investigation of water-gas shift reaction catalyzed by water-soluble Rh(III)-EDTA complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2080-4
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Feature functional theory-binding predictor (FFT-BP) for the blind prediction of binding free energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 4, p. 1, doi. 10.1007/s00214-017-2083-1
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