Results 171 to 180 of about 297,991 (240)

Molecular design and performance of emissive amide-containing compounds as corrosion inhibitors: synthesis, electrochemical evaluation, DFT calculations and molecular dynamics simulations. [PDF]

RSC Adv
Saddik AA, Sayed M, Mohammed AAK, Abdel-Hakim M, Ahmed M.   +4 more
europepmc   +1 more source

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]

RSC Adv
Khadiri A, Thakur A, Warad I, Zarrok H, Oudda H, Beraich M, Bazzi L, Zarrouk A.   +7 more
europepmc   +1 more source

Metal complexes of sulfamethazine/benzoin-based Schiff base ligand: synthesis, characterization, DFT calculations, and antimicrobial activities. [PDF]

Turk J Biol
Buran K.
europepmc   +1 more source

DFT Calculation for Palladium Supported on S-terminated GaN as Green Chemical Catalyst

, 2010
Mami Yokoyama, Shiro Tsukamoto, Akira Ishii   +2 more
openalex   +2 more sources

Docking, MD Simulations, and DFT Calculations: Assessing W254's Function and Sartan Binding in Furin. [PDF]

Curr Issues Mol Biol
Georgiou N, Mavromoustakos T, Tzeli D.
europepmc   +1 more source

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]

Gels
Tohamy HS.
europepmc   +1 more source

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]

J Chem Theory Comput
Sawicki I, Triglione V, Jana S, Śmiga S.   +3 more
europepmc   +1 more source

H₂S Sensing with SnO₂-Based Gas Sensors: Sulfur Poisoning Mechanism Revealed by Operando DRIFTS and DFT Calculations. [PDF]

Angew Chem Int Ed Engl
Yang T, Boepple M, Hémeryck A, Jay A, Karwounopoulos S, Weimar U, Barsan N.   +6 more
europepmc   +1 more source