Keywords: Quantum theory of atoms in molecules (QTAIM); Multidimensional atomic charges; QTAIM free valence indices; Molecular similarity; The source function; Interacting quantum atoms (IQAs);
مقالات ISI (ترجمه نشده)
مقالات زیر هنوز به فارسی ترجمه نشده اند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
در صورتی که به ترجمه آماده هر یک از مقالات زیر نیاز داشته باشید، می توانید سفارش دهید تا مترجمان با تجربه این مجموعه در اسرع وقت آن را برای شما ترجمه نمایند.
Keywords: Bifurcated hydrogen bond; Protonated water structure; Electron density; Bond critical point electron density; Topology of the electron density; Quantum theory of atoms in molecules (QTAIM)
Keywords: Halogen bonds; Quantum theory of atoms in molecules (QTAIM); Interacting quantum atoms (IQA); Bond critical points;
Where does charge reside in amino acids? The effect of side-chain protonation state on the atomic charges of Asp, Glu, Lys, His and Arg
Keywords: Quantum Theory of Atoms in Molecules (QTAIM); Amino acids; Quantum Chemical Topology (QCT); Atomic charge; Protonation;
AIMLDM: A program to generate and analyze electron localization-delocalization matrices (LDMs)
Keywords: Quantum Theory of Atoms in Molecules (QTAIM); AIMAll; Quantitative structure-activity relationships (QSAR); Quantitative structure-property relationships (QSPR); Principal component analysis (PCA); Multidimensional scaling (MDS);
The intramolecular cation-Ï interaction of some aryl amines and its drastic influence on the basicity of them: AIM and NBO analysis
Keywords: Cation-Ï interaction; DFT; Natural bond orbital (NBO); Quantum theory of atoms in molecules (QTAIM); NRT;
Critic2: A program for real-space analysis of quantum chemical interactions in solids
Keywords: Quantum Theory of Atoms in Molecules (QTAIM); Quantum Chemical Topology (QCT); Non-covalent interactions (NCI) index; Atomic charges; Electron density;
A theoretical study on the hydrogen bonding interactions in HXeCCHâ¯Y (Y = H2O and HF) complexes
Keywords: Hydrogen bonding interaction; Noble-gas hydride; Natural bond orbital (NBO); Quantum theory of atoms in molecules (QTAIM); Localized molecular orbital energy decomposition analyses (LMO-EDA);
On the binding of Mg2+, Ca2+, Zn2+ and Cu+ metal cations to 2 ′ -deoxyguanosine: Changes on sugar puckering and strength of the NN-glycosidic bond
Keywords: Metal complexation; 2′-deoxynucleosides; DFT; N-glycosidic bond; (NBO) analysis; Hydrogen bonds; Quantum Theory of Atoms In Molecules (QTAIM)
Hydrogen bonding interactions in cysteine-urea complexes: Theoretical studies of structures, properties and topologies
Keywords: Hydrogen bond; Quantum theory of atoms in molecules (QTAIM); Natural bond orbital (NBO); Density functional theory (DFT); Cysteine; Urea;