Quantum chemical study
-
In this study, Lanthanum molybdate (La2MoO6) is chosen as an ideal host lattice due to its remarkable attributes, including heightened chemical stability, crystallinity, and excellent quantum efficiency
14p visergeyne 18-06-2024 1 0 Download
-
This global minimum structure has the shape of a tetragonal bipyramid having two Sc atoms at two tops of pyramids binding with one edge of Ge-Ge. The ground electronic state of the global minimum isomer is the 2B2 state in the C2v symmetry. The most stable isomer of Sc2Ge6 − has been used to study the CO adsorption. The calculated results indicate that the Sc2Ge6 − cluster has a good interaction with the CO molecule. The adsorption positions are around the Sc atom with two stable models include adsorbing the C atom and adsorbing both the C and O atoms of the CO molecule.
7p dianmotminh02 03-05-2024 2 1 Download
-
Ebook "Quantum modeling of complex molecular systems" includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems.
524p tudohanhtau1006 29-03-2024 5 1 Download
-
Ebook "A structural and vibrational study of the chromyl chlorosulfate, fluorosulfate, and nitrate compounds" presents important studies related to the structural and vibrational properties on the chromyl compounds based on Ab-initio calculations. The synthesis and the study of such properties are of chemical importance because the stereo-chemistries and reactivities of these compounds are strongly dependent on the coordination modes that adopt the different ligands linked to the chromyl group.
90p coduathanh1122 27-03-2024 3 1 Download
-
Ebook "Theoretical methods in condensed phase chemistry (Volume 5)" is meant to provide a window on the rapidly growing body of theoretical studies of condensed phase chemistry. A brief perusal of physical chemistry journals in the early to mid 1980’s will find a large number of theoretical papers devoted to 3-body gas phase chemical reaction dynamics.
318p coduathanh1122 27-03-2024 3 1 Download
-
Ebook "Application of computational techniques in pharmacy and medicine" provides both fundamental and detailed information about the computational and computational-experimental studies which improve our knowledge of how leaving matter functions, the different properties of drugs (including the calculation and the design of new ones), and the creation of completely new ways of treating numerical diseases.
556p nhanphanguyet 28-01-2024 6 2 Download
-
Ebook "Nonlinear hamiltonian mechanics applied to molecular dynamics: Theory and computational methods for understanding molecular spectroscopy and chemical reactions" presents numerical methods for describing and calculating invariant phase space structures, as well as solving the classical and quantum equations of motion for polyatomic molecules. Examples covered include simple model systems to realistic cases of molecules spectroscopically studied.
165p nhanphanguyet 28-01-2024 6 2 Download
-
(CH3)3Al (TMA) has been employed for preparation of various thin films. It is also known to be hypergolic in the air. To unveil the hypergolic phenomenon, the mechanism for the reaction of TMA with O2 and/or H2O molecules is studied using computational quantum methods. Our results show that TMA reacts with water much faster than with O2, and water is not an efficient catalyst to help O2 reacting with TMA. The reactions of TMA with water and oxygen molecules can undergo subsequent ones in the air.
5p runordie3 27-06-2022 10 2 Download
-
Aklavinone has an anthraquinone-based chromophore and its backbone highly resembles the kernel of some anthracycline antibiotics that possess anticancer activity, e.g., daunomycin. Since aklavinone’s structure possesses many –OH groups and 2 keto groups, it is quite probable that certain tautomeric equilibria may occur. Presently, aklavinone prototropic tautomers possessing embedded anthraquinone moiety have been investigated quantum chemically by using density functional theory at the levels of RB3LYP/6-31G(d) and RB3LYP/6-31G(d,p).
11p langthannam 29-12-2021 15 0 Download
-
A green light emitting polymer in a PMMA matrix: oligo(azomethine-ether) with benzothiazole moieties
This study aimed to synthesize an oligo(azomethine-ether) with benzothiazole moiety in organic medium by means of chemical oxidative polycondensation (OP). Optical properties were examined by photoluminescence (PL) and UV-Vis measurements both in solutions and solid film involved a poly (methyl methacrylate) (PMMA) matrix. Oligomer film in the PMMA matrix emitted a fine green light with a fluorescence quantum yield (QY) of 3.30%. Spectral and thermal observations showed a high rate of C–O–C coupling (cross-linking) for the oligomer.
18p langthannam 29-12-2021 7 1 Download
-
The experimental data were compared with the theoretical results obtained by the quantum chemical calculations of the DFT/B3LYP method with LANL2DZ basis set. A detailed interpretation of the FT-IR spectra of the studied compounds was performed based on the total energy distribution. In order to investigate the electronic structures and the UV-Vis spectrum of complex 5, time-dependent density functional theory calculation was taken into account.
45p tudichquannguyet 29-11-2021 9 2 Download
-
In this study, we performed the pharmacophore modeling and 4D-QSAR research of alkynylphenoxyacetic acid analogues as CRTh2 receptor opponent agents by utilizing the electron conformational genetic algorithm method. Quantum chemical calculations and conformational analyses of the compounds were carried out at HF/6-31G* level. Then electron conformational matrices of congruity were prepared for each conformer of each compound, which are represented by electronic and structural properties.
21p tudichquannguyet 29-11-2021 11 1 Download
-
In order to get a better insight into the relationship between molecular structure and photovoltaic performance, six monoazo dye molecules containing benzoic and cinnamic acid moieties were synthesized and their photovoltaic properties were studied. Three of them have not been previously used in solar cells. Spectroscopic measurements of the investigated compounds coupled with theoretical calculations were performed. Short-circuit current density, open-circuit voltage, and fill-factor were determined.
21p tudichquannguyet 29-11-2021 10 2 Download
-
Quantum phase transition and dynamical stability in Bose-Einstein condensates (BECs) are studied within the framework of the Cornwall-Jackiw-Tomboulis (CJT) effective action approach. The effective potential is found in the double-bubble diagram approximation. Numerical results show that in this approximation stability is strongly influenced by the chemical potential and the quantum phase transition is of second order.
8p tamynhan9 02-12-2020 19 4 Download
-
In this work, a theoretical study for platinum(II)-8-hydroxyquinoline-tetrylene complexes [{PtCl–C9H6NO}–NHEPh] (Pt–EPh) is carried out for the first time by using the density functional theory (DFT). Quantum chemical calculations with DFT and charge methods at the BP86 level with basic sets SVP and TZVPP have been perfomed to get insight into the structures and property of Pt–EPh.
8p nguaconbaynhay9 03-12-2020 22 2 Download
-
The acid corrosion inhibition process of mild steel in 1 M HCl by 4-[(2-amino-1, 3, 4-thiadiazol-5-yl) methoxy]coumarin (ATC), has been investigated using weight loss technique and scanning electron microscopy (SEM).
9p vijiraiya2711 27-05-2020 20 1 Download
-
DFT calculations indicate that the decomposition reaction of nitroethyl benzoates in the presence of 1,3-dimethylimidazolium cation takes place much faster than in the case of the non-catalyzed process. Additionally, our calculations suggest one-step polar mechanism of title reactions.
8p tocectocec 25-05-2020 12 1 Download
-
The quantum-chemical modeling mechanism of the [4+2]-cycloaddition reaction of 2,3 dimethylbuta-1,3-diene and methyl acrylate was conducted. Its qualitative aspects were analyzed at the molecular level by the program MOPAC2012 and semiempirical method RM1.
6p tocectocec 25-05-2020 4 1 Download
-
Two heterocyclic oximes (E)-N-hydroxy-1-(pyridin-2-yl)methanimine (Hp2ylm) and (E)-N-hydroxy-1-(pyridin-3-yl)methanimine (Hp3ylm) were synthesized from pyridine-2-carbaldehyde and pyridine-3-carbaldehyde, respectively.
12p tocectocec 25-05-2020 9 2 Download
-
Substituent constants and quantum chemical parameters were calculated from PM6, PM3, AM1, RM1 and MNDO. Hamiltonians were used to predict the corrosion inhibition potential of nine amino acids grouped under three skeletons. Skeleton I consisted of cysteine (CYS), serine (SER) and amino butyric acid (ABU). Those in skeleton II included threonine (THR), alanine (ALA) and valine (VAL) while those in skeleton III are aromatic amino acids, which included phenylalanine (PHE), tryptophan (TRP) and tyrosine (TYR).
13p kethamoi1 20-11-2019 20 2 Download