Journal ArticleDOI
A DFT study of Se-decorated B12N12 nanocluster as a possible drug delivery system for ciclopirox
Sadegh Kaviani,Siyamak Shahab,Siyamak Shahab,Masoome Sheikhi,Vladimir I. Potkin,Hongwei Zhou +5 more
TLDR
In this article, the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 was investigated using density functional theory (DFT) calculations.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2021-07-01. It has received 19 citations till now. The article focuses on the topics: Ciclopirox & Nanoclusters.read more
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Metal-Doped Al12N12X (X = Na, Mg, K) Nanoclusters as Nanosensors for Carboplatin: Insight from First-Principles Computation.
Hitler Louis,Gideon E. Mathias,O. J. Ikenyirimba,Tomsmith O. Unimuke,Daniel Etiese,Adedapo S Adeyinke +5 more
TL;DR: In this paper , the adsorption, reactivity, topological analysis, and sensing behavior of metal-doped (K, Na, and Mg) aluminum nitride (Al12N12) nanoclusters using the first-principle density functional theory (DFT) were investigated using the ωB97XD functional with the 6-311++G(d,p) basis set.
Journal ArticleDOI
Anchoring the late first row transition metals with B12P12 nanocage to act as single atom catalysts toward oxygen evolution reaction (OER)
TL;DR: In this paper , the authors studied the single atom catalysts (SACs) based on late first-row transition metal doped boron phosphide (B12P12) nano-cages for the electrocatalysis of the oxygen evolution reaction (OER) via density functional theory (DFT) calculations.
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First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery
TL;DR: In this article, the adsorption properties and most possible interactions of HU, 5-fluorouracil (5-FU), carmustine (CMU), 6-mercaptopurine (6-MP), ifosfamide (IFO), and chloromethane (CM) anticancer drug molecules with g-BC6N nanosheet were explored using density functional theory in both gas and water solution at B3PW91/6-31G(d,p) level of theory.
Journal ArticleDOI
First-principles study of the binding affinity of monolayer BC6N nanosheet: Implications for drug delivery
TL;DR: In this article , the adsorption properties and most possible interactions of HU, 5-fluorouracil (5-FU), carmustine (CMU), 6-mercaptopurine (6-MP), ifosfamide (IFO), and chloromethane (CM) anticancer drug molecules with g-BC6N nanosheet were explored using density functional theory in both gas and water solution at B3PW91/6-31G(d,p) level of theory.
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A DFT study on the adsorption behavior of antiviral Favipiravir drug on B N (n = 12, 16, 20, and 24) nanocages: the size effect
TL;DR: In this paper , the adsorption behavior of the antiviral drug Favipiravir (FPV) on BnNn (n = 12, 16, 20, and 24) surface has been systemically investigated by analyzing the geometric, electronic, and optical properties of [email protected]n nnn.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
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The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
TL;DR: In this paper, a direct difference method for the computation of molecular interactions has been based on a bivariational transcorrelated treatment, together with special methods for the balancing of other errors.
Journal ArticleDOI
Multiwfn: a multifunctional wavefunction analyzer.
Tian Lu,Feiwu Chen +1 more
TL;DR: Five practical examples involving a wide variety of systems and analysis methods are given to illustrate the usefulness of Multiwfn, a multifunctional program for wavefunction analysis.
Journal ArticleDOI
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.