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Scalable training of graph convolutional neural networks for fast and accurate predictions of HOMO-LUMO gap in molecules
Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the...
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HOMO/LUMO Energy level tuning of bithiopheneimide and its homopolymer by heteroatom relative position engineering
Bithiopheneimide (BTI) has been one of the most important electron-deficient building blocks for semiconducting polymers in polymer solar cells...
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New strategy for lowering the energy levels of one frontier molecular orbital in conjugated molecules and polymers based on Aza-substitution at the isolated HOMO or LUMO
A new method to control the electronic states of conjugated polymers without extending the π-conjugated system was developed. In the distribution of...
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Resonance structure contributions, flexibility, and frontier molecular orbitals (HOMO–LUMO) of pelargonidin, cyanidin, and delphinidin throughout the conformational space: application to antioxidant and antimutagenic activities
This research refers to the study and understanding of the conformational space of the positive-charged anthocyanidin structures in relation with the...
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Are HOMO–LUMO gaps reliable indicators of explosive impact sensitivity?
A high priority in designing and evaluating proposed explosives is to minimize sensitivity, i.e., vulnerability to unintended detonation due to an...
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A DFT study of vibrational spectra of 5-chlorouracil with molecular structure, HOMO–LUMO, MEPs/ESPs and thermodynamic properties
The density functional theory calculation has been carried out for the analysis of 5-chlorouracil using DFT/Gaussian 09 with GAR2PED. Recorded...
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DFT Calculations of Some Important Radicals Used in the Nitroxide-Mediated Polymerization and Their HOMO‒LUMO, Natural Bond Orbital, and Molecular Electrostatic Potential Comparative Analysis
AbstractNitroxide radicals are important organic compounds, the stability of which is governed by a degree of delocalization of an unpaired electron...
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Synthesis, Single Crystal X-Ray, Hirshfeld Surface Analysis and DFT Calculation Based NBO, HOMO–LUMO, MEP, ECT and Molecular Docking Analysis of
N ′-[(2,6-Dichlorophenyl)Methylidene]-2-{[3-(Trifluoromethyl)Phenyl]Amino}BenzohydrazideAbstractA new Schiff base compound of N′-[(2,6-dichlorophenyl)methylidene]-2-{[3-(trifluoro-methyl)phenyl] amino}benzohydrazide was synthesized and...
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Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method
AbstractThe FTIR and FT-Raman spectra of Duroquinone have been recorded in the regions 4000–400 and 3500–50 cm –1 respectively. Using the observed...
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MOLECULAR STRUCTURE, FT-RAMAN, IR, NLO, NBO, HOMO–LUMO ANALYSIS, PHYSICOCHEMICAL DESCRIPTORS, ADME PARAMETERS, AND PHARMACOKINETIC BIOACTIVITY OF 2,3,5,6-TETRACHLORO-
p -BENZOQUINONEAbstractVibrational, NLO, NBO, FMO, NMR substance move, and an auxiliary investigation of 2,3,5,6-tetrachloro- p -benzoquinone, utilizing quantum...
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Fine Band Gap Tuning of Novel Azoxy Mesogens Versus Non-mesogen Molecules: Comparative Spectroscopic Analysis for Industrial Applications
The present investigation focuses on the geometrical optimized parameters, IR and raman activity based on vibrational frequencies, and global...
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Synthesis, Crystal Structure, Photophysical Properties, and Antibacterial Activities of the Copper(II) Complex Derived from 4-Chloro-2-{[(2,6-Dimethylphenyl)Imino]Methyl}Phenol
AbstractA new asymmetrical Schiff base ligand, ( E )-4-chloro-2-{[(2,6-dimethylphenyl)amino] methyl}phenol (HL), and its mononuclear Cu(II) complex...
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Does P and Se do** effect molecular properties of S,N-heteroacene?
In the present work the effect of do** of P and Se on the reactivity and aromaticity of a few S,N-heteroacenes are discussed in the light of...
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A DFT Study on Molecular Structure, MEP, HOMO–LUMO and Spectroscopic Analysis of Thermoresponsive Monomers Used in Micro/Nanogel Preparations
AbstractIn this work, N-isopropylacrylamide (NIPAAm) and N-isopropylmethacrylamide (NIPMAAm), known as thermoresponsive monomers and used in...
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A Quantum Chemical Study of the Electrochemical Properties of a Series of Methanofullerenes
Quantum chemical methods have been used to find the energies of highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO). The band gap...
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Absorption spectra of p–nitroaniline derivatives: charge transfer effects and the role of substituents
ContextPush–pull compounds are model systems and have numerous applications. By changing their substituents, properties are modified and new...
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A proposed process for trichlorfon and β-cyclodextrinInclusion complexation by DFT investigation
The current investigation uses the density functional theory (DFT) with the M06-2X functional and 6-31G (d, p) basis set to examine the interaction...
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N′-(Furan-2-ylmethylene)-2-hydroxybenzohydrazide and its metal complexes: synthesis, spectroscopic investigations, DFT calculations and cytotoxicity profiling
The ligand, N′ -(furan-2-ylmethylene)-2-hydroxybenzohydrazide (H 2 L), was synthesized characterized through various spectral studies which cleared out...
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Screening the effects of additional donors, numbers, and positions of π-spacers on perylene-based sensitizers for dye-sensitized solar cell applications
Perylene-based metal-free organic sensitizers are investigated computationally through density functional theory and time-dependent density...
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Role of anchoring groups on the light harvesting and optoelectronic properties of triphenylamine derivatives: insights from theory
BackgroundIn the present work, DFT and time-dependent DFT calculations were performed to investigate the role of anchoring groups on the...
