QUANTUM CHEMICAL CALCULATIONS
Spectral analysis and quantum chemical calculations of 4-(2-keto-1 -benzimidazolinyl) piperidine
... entire quantum chemical calculations have been performed by using DFT/B3LYP level of theory with standard basis set 6-311++G(d,p) using Gaussian 09W [13] program package, invoking gradient geometry ...
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Experimental and quantum chemical calculations on corrosion inhibition of mild steel by two furan derivatives
... 2.3 Quantum Chemical Study The geometry optimization and quantum chemical calculations of the studied inhibitors were performed at the B3LYP/6-311++G(d,p) level of DFT using Gaussian09 ...
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Vibrational spectra and electrostatic potential surface of 2 fluoro 6 methoxybenzonitrile based on quantum chemical calculations
... ______________________________________________________________________________ the title compound, FMBN. Especially, there have been no reports on the bioactivities of this compound till now, so we have concentrated on ...
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Ketone physics structure, conformations, and dynamics of methyl isobutyl ketone explored by microwave spectroscopy and quantum chemical calculations
... appear as enantiomeric pairs. The rotational constants, energies, dipole moments, as well as the Cartesian coordinates are given as supplementary material in Table S-1. The most stable conformer obtained for methyl ...
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Quantum Chemical Calculations Using Accelerators: Migrating Matrix Operations to the NVIDIA Kepler GPU and the Intel Xeon Phi
... typical quantum chemical calculations can be migrated to the GPU and Phi ...structure calculations, especially methods that include electron correlation, such as density functional theory, ...
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The Quantum Chemical Calculations of Serine, Therionine and Glutamine
... First of all, the correlations among the eleven descriptors are calculated to remove some variables which have co-linearity problems. We used a correlation measure called Spearman Correlation since the number of ...
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4 Chlorotoluene: Spectral studies and quantum chemical calculations
... initio calculations with 6-31G(d) basis set at RHF and DFT levels by Zhengyu Zhou et al ...our calculations we have included p-polarization functions on hydrogen ...
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Quantum chemical calculations of X ray emission spectroscopy
... to calculations of NEXAFS spectra, there have been far fewer studies of ...the chemical environment is then incorporated empirically by introducing the crystal field splittings and the orbital ...
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Crystal structure and quantum chemical calculations of a trimethylaluminium–THF adduct
... 1. Chemical context Similar to diborane, trimethylaluminium is present as a dimer at room temperature. Analogously, two monomers are connected by two three-center–two-electron bonds bridging both molecules. The ...
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Machine Learning of Parameters for Accurate Semiempirical Quantum Chemical Calculations
... the accuracy and transferability of ML methods depends dramatically on the compound diversity present in the training set. Here we explore a novel use of ML methods in SQC. Instead of applying ML methods to directly ...
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Supplementary Materials Computational modeling. All calculations were performed by means of quantum chemical calculations
... Frequency calculations were made under the harmonic approximation on all the optimized structures at the same level of theory with no scaling in order to confirm that the structures correspond to the true minima ...
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Ft-Ir, Ft-Raman and Quantum Chemical Calculations of 1-Phenylpyrrole
... INTRODUCTION Substituted pyrroles represent an important class of five membered heterocycles that are the structural moieties found in several natural products and in therapeutically active compounds including fungicides ...
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Synthesis and Quantum Chemical Calculations of 2,4-dioxopentanoic Acid Derivatives - Part I
... Computational details In the section based on DFT calculations of this study, all calculations were carried out using DFT/B3LYP method with 6-311G(d,p) basis sets of Gaussian program [20]. Optimization of ...
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Molecular characterization of yohimbine hydrochloride using vibrational spectroscopy and quantum chemical calculations
... The molecular electrostatic potential (ESP) of a molecule at a point in space around it gives an indication of the net electrostatic effect produced by the total charge distribution (electrons + nuclei) of the molecule. ...
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Shallow-circuit variational quantum eigensolver based on symmetry-inspired Hilbert space partitioning for quantum chemical calculations
... on quantum bits (qubits) compared with classi- cal ...computing, quantum devices that integrate thou- sands or more qubits with sufficiently long coherent time have to be developed, which remains a ...
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Quantum chemical calculations of tryptophan→heme electron and excitation energy transfer rates in myoglobin
... for the residues within the protein while allowing for some relaxation of the structure. These constraints represent the physical constraints that the surrounding protein environment would impose on the fragments. During ...
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Intermolecular interactions of zapizolam molecule with gaba receptor: A molecular docking and quantum chemical calculations
... ( IE + EA ) 2 χ = Where IE and EA represents the ionization energy and electron affinity respectively. Figure 5(a) and 5(b) provides the HOMO and LUMO of Zapizolam molecule obtained from the gas phase and active site ...
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Non Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations
... structure of the molecule. The molecules linked together through the linear chain tend to rotate, about carbon- carbon σ-bond; this will increase overlap of interacting orbitals, which eventually increase the CT from ...
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Molecular Dynamics Simulation and Quantum Chemical Calculations for the Adsorption of some Thiosemicarbazone (TSC) Derivatives on Mild Steel
... * E-mail: pcokafor@gmail.com Received: 13 February 2011 / Accepted: 14 March 2011 / Published: 1 April 2011 The adsorption mechanism and inhibition performance of some thiosemicarbazone (TSC) derivatives ...
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Structural and stability investigation of the anticancer drug Cyclophosphamide via quantum chemical calculations :A nanotube drug delivery
... Cyclophosphamide is a medicine used to interfere with the growth and spread of tumor cells and treat cancers and autoimmune disorders.This work reports the study of anticancer drugs with density functional theory (DFT) ...
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