scholarly journals Erratum: “Computational study of the melting-freezing transition in the quantum hard-sphere system for intermediate densities. II. Structural features” [J. Chem. Phys. 126, 164509 (2007)]

2007 ◽  
Vol 127 (4) ◽  
pp. 049901 ◽  
Author(s):  
Luis M. Sesé ◽  
Lorna E. Bailey
Keyword(s):  
Hard Sphere ◽  
Computational Study ◽  
Structural Features ◽  
Chem Phys ◽  
Freezing Transition

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

STRUCTURAL FEATURES, COMPUTATIONAL STUDIES AND BIOLOGICAL ANALYSIS: SCHIFF’S BASE LIGAND AND ITS COORDINATION COMPOUNDS

INDIAN DRUGS ◽  
2021 ◽  
Vol 58 (07) ◽  
pp. 22-31
Author(s):  
Seema Gautam ◽  
Sulekh Chandra ◽  
Jugmendra Singh ◽  
Navneet Manav ◽  
Vinod K Paliwal ◽  
...  
Keyword(s):  
Metal Ions ◽  
Coordination Compounds ◽  
Computational Study ◽  
Inhibition Zone ◽  
Antibacterial Activities ◽  
Structural Features ◽  
Schiff’S Base ◽  
H Nmr ◽  
Diffusion Technique ◽  
Elemental Analyses

Structure and biological application based analysis has been carried out for Schiff’s base ligand containing nitrogen and sulphur donor atoms and also for a series of its coordination compounds. Ligand benzil-bis(5-amino-1,3,4-thiadiazole-2-thiol) (L) has been prepared and structural features of ligand investigated by elemental analyses, IR, 1 H-NMR, mass spectra and molecular modeling studies. The chemical reaction of the prepared ligand with metal ions afforded mononuclear coordination compounds of Mn(II) and Co(II) metal ions. The characterization of the coordination compounds is being based on the techniques i.e. elemental analysis, infra-red, UV-visible as well as melting point, molar conductivity and magnetic moment measurement. A computational study has been done to understand the miscellaneous coordination modes of ligand to metal ions. Characterization result shows that coordination compounds exhibit a six coordinated geometrical arrangement i.e. octahedral geometry. The biological inhibition zone (antifungal and antibacterial activities) of synthesized compounds, i.e. ligand and its coordination compounds, has been monitored using well diffusion technique

Computational Study for Molecular Properties of Some of the Isolated Chemicals from Leaves Extract of Guiera Senegalensis as Aluminium Corrosion Inhibitor

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
A. M. Ayuba ◽  
◽  
M. Abubakar ◽  
Keyword(s):  
Molecular Dynamics ◽  
Quantum Chemical ◽  
Energy Gap ◽  
Computational Study ◽  
Physical Adsorption ◽  
Chemical Constituents ◽  
Molecular Size ◽  
Structural Features ◽  
Inhibitor Molecule ◽  
Fukui Indices

The present work describes the computational methods for the corrosion inhibition of aluminium using three selected chemical constituents (5-methyldihydroflavasperone, 5-methylflavasperone and methoxylated naphthyl butanone) reportedly obtained from the leaves extract of Guirea senegalensis. Quantum chemical calculations including EHOMO, ELUMO, energy gap (ΔE), electronegativity (χ), global hardness (η) and fraction of electrons transfer from the inhibitor molecule to the aluminium surface (ΔN) were calculated. The local reactive sites through Fukui indices which explain the effect of structural features of these components in relation to electrophilic and nucleophilic point of attack were evaluated. The similarities in quantum chemical parameters for the compounds obtained revealed that the adsorption strengths of the molecules will be mostly determined by molecular size rather than electronic structure parameters. Fukui indices showed that the point of interaction of inhibitor molecule with the Al(l10) surface were through aromatic carbon atom rich in pi-electrons and oxygen atom of the alkanone functional group in the inhibitor molecules. Molecular dynamics simulations describing the adsorption behavior of the inhibitor molecule on Al(110) surface through Forcite quench molecular dynamics were carried out. The compounds were found to all obey the mechanism of physical adsorption because of their relatively low adsorption energies.

Computational study of polarizability anisotropies

2018 ◽  
Vol 96 (10) ◽  
pp. 934-938
Author(s):  
Delano P. Chong
Keyword(s):  
Small Molecules ◽  
Density Functional ◽  
Computational Study ◽  
Chem Phys ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Exchange Correlation Potential ◽  
Correlation Potential ◽  
Definition Of

The dipole polarizabilities (α) and polarizability anisotropies (Δα) of over 20 molecules are calculated to search for negative Δα. The geometry of each molecule is first optimized at the level of CCSD(T)/cc-pVQZ. Then, the α tensors are computed both with CCSD(T)/daug-cc-pVTZ in Gaussian 09 and with the exchange-correlation potential Vxc known as SAOP in the Amsterdam density functional theory program called ADF and a large basis set called QZ3P-3DIFFUSE. In addition to the popular formula of the ΔαRaman connected with Raman spectroscopy, we also present values of an alternative definition of the polarizability anisotropy ΔαKerr connected with Kerr spectroscopy, recently proposed by Kampfrath and colleagues (2018. Chem. Phys. Lett. 692: 319). On one hand, the signs of many ΔαRaman are undetermined; on the other hand, we obtain negative ΔαKerr for more than one-half of the small molecules studied. Of the 24 molecules studied, 18 have negative ΔαKerr.

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