Results 171 to 180 of about 3,648 (206)
Understanding the formation mechanism and structural aspects of anti-cancer drug platinum uracil blue by quantum chemical studies. [PDF]
RSC AdvGhatak A, Banerjee S.
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Molecular docking, DFT calculation and molecular dynamics simulation of Triazine-based covalent organic framework as a nanocarrier for delivering anti-cancer drug. [PDF]
Sci RepOmidi M +3 more
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Probing Proximal Intramolecular Hydrogen Bonding Interactions on a Norbornane Scaffold. [PDF]
J Phys Chem ARock CA +5 more
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Ionic radii of hydrated sodium cation from QTAIM
The Journal of Chemical Physics, 2019The sodium cation is ubiquitous in aqueous chemistry and biological systems. Yet, in spite of numerous studies, the (average) distance between the sodium cation and its water ligands, and the corresponding ionic radii, are still controversial. Recent experimental values in solution are notably smaller than those from previous X-ray studies and ab ...
Jean Jules Fifen, Noam Agmon
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Intramolecular Hydrogen Bonds: the QTAIM and ELF Characteristics
The Journal of Physical Chemistry A, 2011B3LYP/aug-cc-pVTZ calculations were performed on the species with intramolecular O-H···O hydrogen bonds. The Quantum Theory of Atoms in Molecules (QTAIM) and the Electron Localization Function (ELF) method were applied to analyze these interactions. Numerous relationships between ELF and QTAIM parameters were found. It is interesting that the CVB index
Franck, Fuster, Sławomir J, Grabowski
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AIM-UC: An application for QTAIM analysis
Journal of Computational Methods in Sciences and Engineering, 2014In this paper we introduce AIM-UC, a free application that allows to create graphs related to Quantum Theory of Atoms in Molecules (QTAIM). The input data are files that contain 3D grid of electron density, in some known formats: CUBE from gaussian, grd from DMol and CHGCAR from VASP. Also it supports wave function files from AIMPAC.
Vega, D., Almeida, D.
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Characteristics of beryllium bonds; a QTAIM study
Journal of Molecular Modeling, 2012The nature of beryllium bonds formed between BeX2 (X is H, F and Cl) and some Lewis bases have been investigated. The distribution of the Laplacian of electron density shows that there is a region of charge depletion around the Be atom, which, according to Laplacian complementary principal, can interact with a region of charge concentration of an atom ...
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Non-covalent interactions – QTAIM and NBO analysis
Journal of Molecular Modeling, 2012MP2(full)/6-311++G(3df,3pd) calculations were carried out on complexes linked through various non-covalent Lewis acid - Lewis base interactions. These are: hydrogen bond, dihydrogen bond, hydride bond and halogen bond. The quantum theory of ´atoms in molecules´ (QTAIM) as well as the natural bond orbitals (NBO) method were applied to analyze properties
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QTAIM study of the protonation of indole
Chemical Physics Letters, 2006Abstract QTAIM atomic and bond properties as well as delocalization indices computed on B3LYP/6-311++(2d, 2p) and MP2/6-31++G(d, p) electron densities are employed to explain the protonation preference of indole for C3 site. In spite of displaying a very small increase of its total electron population, N1 is significantly stabilized in the preferred ...
Nicolás Otero +3 more
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