Search
Search Results
-
Quantum-Chemical Calculations of the Enthalpy of Formation for 5/6/5 Tricyclic Tetrazine Derivatives Annelated with Nitrotriazoles
AbstractThis paper presents the study of the calculated physicochemical properties of new high-energy 5/6/5 tricyclic structures, which are 1,2,3,4-...
-
Product state-resolved reactive scattering calculations using stair shaped grids in hyperspherical coordinates for the quantum wave packet method
Efficient calculations of the quantum product state-resolved differential cross sections play a crucial role in unraveling the dynamics of a chemical...
-
Semiempirical Calculations
Semiempirical quantum mechanical calculations are based on the Schrödinger equation. This chapter deals with SCF semiempirical methods, in which...
-
Solvation State of 18-Crown-6 Ether in Nonaqueous Solvents: Quantum-Chemical Calculations
AbstractThe Gibbs energies of solvation of 18-crown-6 ether (18C6) in methanol, ethanol, acetonitrile, and dimethylsulfoxide were calculated by...
-
Nature of the Lithium Bond in H3N···LiHal Complexes (Hal = F, Cl, Br) from Quantum Chemical Calculations
Abstract—Properties of lithium- and hydrogen-bonded complexes formed by ammonia molecules, lithium halides (LiHal, A-complexes), and hydrogen halides...
-
Sterically crowded thioamides: deviations from planarity as determined by X-ray structure analyses and quantum chemical calculations
The structures of selected thiobenzamides and some corresponding benzamides with two more or less bulky N-substituents have been studied by...
-
Evaluation of chemical reactivity and polarity of imidazolium-based ionic liquids using quantum chemical calculations
ContextBy using the DFT theory, the orbital energies of twenty-five ionic liquids were estimated. To comprehend their molecular stability and...
-
Corrosion inhibition behavior of 2-(4-methoxyphenyl)-benzothiazole on mild steel corrosion through design of experiments approach, quantum chemical calculations and molecular dynamics simulation
In this research, corrosion inhibition of 2-(4-methoxyphenyl)-benzothiazole as a novel inhibitor was considered by electrochemical impedance...
-
Investigation of Potential Energy Surfaces of Reaction Systems Containing Ethylene, Hydrogen, and Oxygen Atoms by Quantum Chemical Calculations
AbstractIn order to study the potential energy surfaces (PESs) of systems containing ethylene, hydrogen, and oxygen atoms, quantum chemical...
-
Ab Initio Calculations
Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation....
-
-
Review on thermochemistry of parabens: evaluation of experimental data with complementary measurements, structure–property correlations and quantum chemical calculations
Parabens (or esters of 4-hydroxybenzoic acid) are widely used as effective preservatives in cosmetic and pharmaceutical products. They are...
-
A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET properties
ContextToday, the treatment or prevention of cancer, which is one of the most important causes of death, has a very important place. On the other...
-
Comprehensive understanding of multiple resonance thermally activated delayed fluorescence through quantum chemistry calculations
Molecules that exhibit multiple resonance (MR) type thermally activated delayed fluorescence (TADF) are highly efficient electroluminescent materials...
-
Study on Decomposition Mechanism of K3AlF6 by Quantum Chemical Calculations
AbstractThe decomposition mechanism of K 3 AlF 6 was investigated by quantum chemical calculation based on density functional theory (DFT). In order to...
-
N-(Chlorodimethylsilyl)methylated Derivatives of N,N′-Propyleneurea. IR Spectra Analysis and Quantum-Chemical Calculations
AbstractThe IR spectra of N -silylmethylated derivatives of N , N ′-propyleneurea in solvents of different polarity were studied in a wide temperature...
-
Dynamic Structure of Organic Compounds in Solution by Dynamic NMR Measurements and Quantum Molecular Dynamics Calculations: IV. Benzamide
AbstractTo study the structure and dynamics of nitrogen-containing compounds, NMR parameters with directly involved nitrogen can provide valuable...
-
Quantum chemistry calculations of S, P, and O-do** effect on the photocatalytic molecular descriptors of g-C3N4 quantum dots
Graphitic carbon nitride (g-C 3 N 4 ) is a low-cost photocatalyst with high stability and many applications. However, the photocatalytic activity of g-C 3 N
-
Energy calculations for sodium vs. potassium on a prokaryotic voltage-gated sodium channel: a quantum-chemical study
The selectivity of the sodium channel has been the subject of numerous experimental and theoretical studies. In this work, this problem is approached...
-
The Structure of Tetranuclear Zirconium Pivalate Zr4O2[(CH3)3CCO2]12 According to X-Ray Diffraction Analysis and Quantum Chemical Calculations
AbstractThe crystal and molecular structure of a polynuclear pivalate complex obtained by the interaction of ZrCl 4 with pivalic acid is determined...
