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Simultaneous occurrence of quadruple lewis acid–base interactions between selenium atoms in selenocarbonyl dimers
(Wiley VCH Verlag, 2017)
High-level quantum chemical calculations are performed to investigate
C=Se···Se=C interactions. Bounded structures are
found with binding energies between @4 and @7 kJmol@1. An
energy decomposition analysis shows that ...
Mutagenicity of heteroaromatic amines: Computational study on the influence of methyl substituents
(Elsevier Science Inc, 2016-09-28)
Quantum mechanical calculations were performed to elucidate the factors determining the variations in mutagenic activity within groups of isomeric heteroaromatic amines that differ in the position of methyl substituents. ...
A new insight into non-covalent interactions in 1,4-disubstituted 1H-1,2,3-triazole: synthesis, X-ray structure, DFT calculations, in vitro lipoxygenase Inhibition (LOX) and in silico studies
(Elsevier Science, 2021-07)
Present work deals with the synthesis, characterization, structural properties and in silico studies of ethyl 6-(4-(cyclohexylmethyl)-1H-1,2,3-triazol-1-yl)pyridine-3-carboxylate (1). The synthesized derivative was ...
A química supramolecular de complexos pirazólicos
(Sociedade Brasileira de Química, 2014)
Pyrazolyl coordination polymers of cadmium(II)
(Elsevier B.V., 2014)
The ability of Ex2Box4+ to interact with guests containing π-electron-rich and π-electron-poor moieties
(John Wiley and Sons Inc., 2018)
Gauche Preference of beta-Fluoroalkyl Ammonium Salts
(Amer Chemical SocWashingtonEUA, 2014)
Noncovalent Interactions between Dopamine and Regular and Defective Graphene
(Wiley VCH Verlag, 2017-08)
The role of noncovalent interactions in the adsorption of biological molecules on graphene is a subject of fundamental interest regarding the use of graphene as a material for sensing and drug delivery. The adsorption of ...
Theoretical study on selectivity trends in (N-heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models
(Wiley-Blackwell, 2017-10-30)
The regioselectivity of the NHC-Pd catalyzed Heck coupling reaction between phenyl bromide and styrene has been investigated using the density functional theory, wave-function (WF)-based methods and two different sizes of ...
Analysis of energy transfer and ternary non-covalent filler/matrix/UV stabilizer interactions in carbon nanofiber and oxidized carbon nanofiber filled poly(methyl methacrylate) composites
(Elsevier, 2011-10-27)
Ternary non-covalent interactions between carbon nanofibers (CNFs), oxidized carbon nanofibers (ox-
CNFs), poly(methyl methacrylate) (PMMA) chains, and benzotriazole-containing UV stabilizers were
analyzed using ...