... 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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... 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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... ______________________________________________________________________________ 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... 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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... ( 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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... 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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... * 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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... 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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