Keywords: اتم ها در مولکول ها; Cytosine; Imidazolium bromide ionic liquid; Atoms in molecules; Natural bond orbital;
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Keywords: اتم ها در مولکول ها; (4αâ6â³, 2α â O â 1â³)-phenylflavans; Catechin; Proanthocyanidins; Antioxidants; Density functional theory; Atoms in molecules; Natural bond orbital analysis; Bond dissociation enthalpies; Ionization potentials; Donor-acceptor interactions;
Keywords: اتم ها در مولکول ها; Ring strain; Atoms in molecules; Kinetic energy density; Cyclopropanes; Cyclobutanes; Three-membered heterocycles;
Keywords: اتم ها در مولکول ها; Mixed-valence compounds; Intervalence charge transfer; Atoms In Molecules; Non-covalent interactions; Ferrocene; Voltammetry;
Keywords: اتم ها در مولکول ها; Metal-metal bond; Atoms in molecules; Delocalization index; Electron localizability indicator;
Keywords: اتم ها در مولکول ها; Electron density; Polarizabilities; Organometallic chemistry; Atoms in molecules;
Keywords: اتم ها در مولکول ها; Atoms in molecules; Weak interactions; Non-covalent bonds; Hydrogen bonds; Potential energy surfaces; Electron density topology;
Keywords: اتم ها در مولکول ها; Asymmetrical azine; p-isobutyl acetophenone; Charge density; Atoms in molecules; Hyperpolarizability; NLO;
Elucidation of the complex deprotonation routes of Changrolin, the antihypertensives LQM-303 and LQM-303b, and their derivatives
Keywords: اتم ها در مولکول ها; Phenolic compounds; Acid-base equilibrium; Site acidity; Hydrogen bonding; Atoms in molecules;
Theoretical study on interactions between Trifluoromethanesulfonate (Triflate) based ionic liquid and thiophene
Keywords: اتم ها در مولکول ها; ILs; ionic liquids; [EMIM]+; Â 1-ethyl-3-methylimidazolium cation; [EPY]+; Â 1-ethylpyridinium cation; [EPYRO]+; Â 1-ethyl-1-methylpyrrolidinium cation; [EPIP]+; Â 1-ethyl-1-methylpiperidinium cation; [OTf]â; Â trifluoromethanesulfonate anion; [EMIM]+[O
Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study
Keywords: اتم ها در مولکول ها; NAs; naphthenic acids; ILs; ionic liquids; [BMIM][BF4]; 1-butyl-3-methylimidazolium tetrafluoroborate; CHCA; cyclohexanecarboxylic acid; CPCA; cyclopentanecarboxylic acid; BA; benzoic acid; CHPA; cyclohexanepentanoic acid; CHDCA; 1,4-cyclohexanedicarboxyl
Arguing on the roles of various non-covalent interactions in governing the global stabilization/destabilization of 3-hydroxy-2-pyridin-2-yl-propenal: An AIM-based approach
Keywords: اتم ها در مولکول ها; Atoms in molecules; Hydrogen bond; Non-covalent interaction; Aromatic Stabilization; Nucleus Independent Chemical Shift;
Investigation of inclusion complexation of acetaminophen with pillar [5]arene: UV-Vis, NMR and quantum chemical study
Keywords: اتم ها در مولکول ها; NBO; natural bond orbital; NCI; noncovalent interactions; AIM; atoms in molecules; BCP; bond critical point; P5; pillar [5]arene; AAP; acetaminophen; NMR; nuclear magnetic resonance spectrum; DFT; density functional theory; MESP; molecular electrostatic p
Stability of Cu-Nb layered nanocomposite from chemical bonding
Keywords: اتم ها در مولکول ها; DFT; Nanocomposite; Atoms in molecules; Chemical bonding;
Double hydrogen bond interaction in 7-azaindole complexes with protic solvents
Keywords: اتم ها در مولکول ها; 7-Azaindole; Protic solvent; Double hydrogen bond; Atoms in molecules; Natural bond orbital; Aromaticity; Energy decomposition analysis;
A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties
Keywords: اتم ها در مولکول ها; Electrostatic potential; Degenerate states; Atoms in Molecules; Reactivity;
Nature of the M–M bonding (M = Cr, Mo, and W) in [CpM(CO)3]2: Covalent single bond or noncovalent interaction?
Keywords: اتم ها در مولکول ها; Metal–metal bonding; Atoms in molecules; Electron location function
Ionic liquids based on α-amino acids; a structural insights into [dMA][AA] and computational evaluation of the hydrogen bonds
Keywords: اتم ها در مولکول ها; Ionic liquid; Amino acid; Density functional method; Atoms in molecules;
The halogenâ¯oxygen interaction in 3-halogenopropenal revisited - The dimer model vs. QTAIM indications
Keywords: اتم ها در مولکول ها; Intramolecular interaction; Interaction energy; Repulsive interaction; Halogen bond; Bond path; Bond critical point; Atoms in molecules;
QTAIM charge-charge flux-dipole flux models for the fundamental infrared intensities of BF3 and BCl3
Keywords: اتم ها در مولکول ها; Atoms in molecules; QTAIM/CCFDF; Infrared intensities; BF3; Bond character;
Charge delocalization in Z-isomers of (4α â 6â³, 2α â O â 1â³)-phenylflavans with R = H, OH and OCH3. Effects on bond dissociation enthalpies and ionization potentials
Keywords: اتم ها در مولکول ها; Ionization potentials; Proanthocyanidins; Density functional theory; Atoms in molecules; Natural Bond Orbital analysis; Bond dissociation enthalpies;
Rotational flexibility of bridging ligands in paddle-wheel layer-pillar metal-organic frameworks studied by quantum calculations
Keywords: اتم ها در مولکول ها; Metal organic frameworks; Dicarboxylate linker; Roational profile; Atoms in molecules;
Possible dimers of hypochlorous acid (HOCl) arising from hydrogen- and halogen-bond interactions
Keywords: اتم ها در مولکول ها; Hydrogen bond; Halogen bond; Hypochlorous acid; Atoms in molecules; Natural bond orbital;
Gas phase infrared spectra of small polyatomic ions as a benchmark for theory
Keywords: اتم ها در مولکول ها; Hyperconjugation; Trimethylboron; Carbocation; Atoms in molecules; Atomic force constant; Anharmonicity;
Heterocyclic carbenes of diverse flexibility: A theoretical insight
Keywords: اتم ها در مولکول ها; Density functional calculations; Remote carbene; Palladium; Atoms in molecules; Topological analysis
Intramolecular polarisable multipolar electrostatics from the machine learning method Kriging
Keywords: اتم ها در مولکول ها; Quantum chemical topology; Force field; Multipole moment; Polarisation; Atoms in molecules; Machine learning;
Natural atomic probabilities in quantum information theory
Keywords: اتم ها در مولکول ها; Quantum information theory; Relative entropy; Ab initio calculations; Atoms in molecules
First-principle study of interaction of H2 and H2O molecules with (ZnO)n(n=3–6) ring clusters
Keywords: اتم ها در مولکول ها; density functional theory; zinc oxide clusters; atoms in molecules
Estimation of individual binding energies in some dimers involving multiple hydrogen bonds using topological properties of electron charge density
Keywords: اتم ها در مولکول ها; Individual hydrogen bond; Electron density; Atoms in molecules; Adenine-thymine; Guanine-cytosine;
Characterization of agostic interactions in theory and computation
Keywords: اتم ها در مولکول ها; Agostic interactions; Chemical bond; Density functional method; Ab initio calculations; Computational chemistry; Natural bond orbitals; Atoms in molecules; Electron localization function
Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors
Keywords: اتم ها در مولکول ها; Toxicity; Bond critical point; Aliphatic compounds; BCP space; Atoms in molecules;
Exploring predictive QSAR models for hepatocyte toxicity of phenols using QTMS descriptors
Keywords: اتم ها در مولکول ها; QTMS; Toxicity; Ab initio; Phenols; QSAR; External validation; Electron density; Atoms in molecules; Quantum chemical topology;
A density functional theory study of oxygen diffusion in LaAlO3 and SrTiO3
Keywords: اتم ها در مولکول ها; 66.30.âh; 77.90.+k; 85.40.âe; 66.10.Ed; 71.15.Mb; DFT; Atoms in molecules; High-k dielectrics; Oxide-ion diffusion; Electron density;
Structure and electronic properties of armchair boron nitride nanotubes
Keywords: اتم ها در مولکول ها; Density functional theory; Boron nitride nanotubes; Topological properties; Mulliken population analysis; Natural population analysis; Atoms in molecules; Natural bond orbital;
The cytotoxicity of ortho alkyl substituted 4-X-phenols: A QSAR based on theoretical bond lengths and electron densities
Keywords: اتم ها در مولکول ها; Electron density; Atoms in molecules; Ab initio; Phenols; QSAR; Partial least square; Quantum chemical topology; QTMS
Molecular interaction of H2 and H2O molecules with the boron nitride (BN)n=3-5 clusters: A theoretical study
Keywords: اتم ها در مولکول ها; Density functional theory; Boron nitride clusters; Atoms in molecules; Natural bond orbital;
Preferential cyclotrimerization of 5-(aminomethyl)-2-furancarboxylic acid (AMFC): Electrostatic and orbital interactions studies
Keywords: اتم ها در مولکول ها; Aminomethyl furancarboxylic acid (AMFC); Ab initio; ESP; NBO; AIM; AMFC; 5-(aminomethyl)-2-furancarboxylic acid; ESP; electrostatic potential; MESP; molecular electrostatic potential surface; NBO; natural bond orbitals; AIM; atoms in molecules;
Syntheses and characterizations of methylpalladium complexes bearing a biphenyl-based bulky phosphine ligand: Weak interactions suggested by NBO and QTAIM analyses
Keywords: اتم ها در مولکول ها; Bulky phosphine ligand; Alkylpalladium complex; Hapticity; Wiberg bond indices; Atoms in molecules
A fast and robust algorithm for Bader decomposition of charge density
Keywords: اتم ها در مولکول ها; 31.15.âp; 71.55.Cw; 72.80.cw; 61.72.Tt; Atoms in molecules; Bader analysis; Electron density analysis; Atomic charges; Boron clusters; Linear scaling algorithm;
Local aromaticity study of heterocycles using n-center delocalization indices: the role of aromaticity on the relative stability of position isomers
Keywords: اتم ها در مولکول ها; Aromaticity; Heterocycles; n-Center delocalization indices; Atoms in molecules;
QSAR models based on quantum topological molecular similarity
Keywords: اتم ها در مولکول ها; Ab initio; PLS; pKa; QSAR; QSPR; Electron density; Topology; Atoms in molecules; Quantum chemical topology
Deformed atoms in molecules: analytical representation of atomic densities for Gaussian type orbitals
Keywords: اتم ها در مولکول ها; Atoms in molecules; Electron density; Analysis of density; Atoms centered expansion; 4-Amino-pyridine; Electrostatic potential; Electrostatic field;
Rendering of quantum topological atoms and bonds
Keywords: اتم ها در مولکول ها; Electron density; Quantum chemical topology; Atoms; Bonds; Graphical user interface; Interatomic surface; Atoms in molecules;