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Density functional theory, natural bond orbital and quantum theory of atoms in molecule analyses on the hydrogen bonding interactions in tryptophan-water complexes
AbstractThe tryptophan-water (Trp-H2O) complexes formed by hydrogen bonding interactions were investigated at the ωB97XD/6–311+ +G(d,p) level. Five Trp-H2O complexes possessing various types ofExpand
Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies
The intramolecular H-bond was broken during the formation of the most stable complex, which indicates that Ad tends to break the intramolescular H -bond and form two new intermolecularH-bonds with the first water molecule. Expand
Theoretical study of HKrOX (X = F, Cl, Br and I): structure, anharmonic vibrational spectroscopy, stability and bonding.
The results show that HKrOX is a typical ionic bond, denoted as ( HKr)(+)(OX)(-), and the electrostatic interaction between (HKr)(+) and (OX)(-) makes the main contribution to the ionic Bond. Expand
Theoretical study on the hydrogen bonding interactions in 1:1 supermolecular complexes of noradrenaline with water
The geometries, energies, and IR characteristics of 1:1 noradrenaline–water (NA–H2O) complexes are studied at the ωB97XD/6-311++G(d,p) level. Various type of hydrogen bonds (H-bonds) are formed inExpand
Analysis of mechanical properties of wire mesh for mesh reflectors by fractal mechanics
Abstract The knitted wire mesh is often used as a reflecting surface of large deployable antennas. Because different wire meshes have different electrical properties, it is very important andExpand
A theoretical study on the hydrogen bonding interactions in HXeCCH⋯Y (Y = H2O and HF) complexes
The HXeCCH⋯H2O and HXeCCH⋯HF complexes have been investigated by ab initio calculation. Equilibrium geometry, harmonic vibrational frequencies, energies were calculated. The results show that HXeCCHExpand
An ab initio study on the insertion of radon atoms into hypohalous acids
Abstract The noble-gas molecules, HRnOX (X = F, Cl, Br or I), have been investigated by ab initio method. Equilibrium geometry, harmonic and anharmonic frequencies, partial charges and bond ordersExpand
Prediction of Optical and Dielectric Properties of 4-Cyano-4-pentylbiphenyl Liquid Crystals by Molecular Dynamics Simulation, Coarse-Grained Dynamics Simulation, and Density Functional Theory
The Maier–Meier theory and Vuks theory were used to obtain the dielectric anisotropy and birefringence of the 4-cyano-4-pentylbiphenyl (5CB) liquid crystal system for a benchmark. The molecularExpand
Theoretical Study on the Hydrogen Bonding Interactions in Complexes of 5‐Hydroxytryptamine with Water
The energies, geometries and harmonic vibrational frequencies of 1:1 5-hydroxytryptamine-water (5-HT-H2O) complexes are studied at the MP2/6-311++G(d,p) level. Natural bond orbital (NBO), quantumExpand