Molecular design and performance of emissive amide-containing compounds as corrosion inhibitors: synthesis, electrochemical evaluation, DFT calculations and molecular dynamics simulations. [PDF]
Saddik AA +4 more
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Angular dependence of core hole screening in, 2010
Amélie Juhin +4 more
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DFT and TD-DFT calculations to estimate the photovoltaic parameters of some metal-free dyes based on triphenylamine: the influence of inserting an auxiliary electron-withdrawing group on DSSC's performance. [PDF]
Khadiri A +7 more
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Metal complexes of sulfamethazine/benzoin-based Schiff base ligand: synthesis, characterization, DFT calculations, and antimicrobial activities. [PDF]
Buran K.
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DFT Calculation for Palladium Supported on S-terminated GaN as Green Chemical Catalyst
Mami Yokoyama +2 more
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Docking, MD Simulations, and DFT Calculations: Assessing W254's Function and Sartan Binding in Furin. [PDF]
Georgiou N, Mavromoustakos T, Tzeli D.
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Fullerene-Functionalized Cellulosic Hydrogel Biosensor with Bacterial Turn-on Fluorescence Response Derived from Carboxymethyl Cellulose for Intelligent Food Packaging with DFT Calculations and Molecular Docking. [PDF]
Tohamy HS.
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An Analysis of Regularized Second-Order Energy Expressions in the Context of Post-HF and KS-DFT Calculations: What Do We Gain and What Do We Lose? [PDF]
Sawicki I +3 more
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H<sub>2</sub>S Sensing with SnO<sub>2</sub>-Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations. [PDF]
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