Results 101 to 110 of about 679,725 (183)

Exceptional Hydrogen Storage Performance of Ti-Decorated C₃B₂ Quantum Dot: A Comprehensive First-Principles Study. [PDF]

Molecules
Rahali S, Ben Said R, Belhocine Y, Mustafa B.   +3 more
europepmc   +1 more source

Unusually Strong Cooperative Noncovalent Binding of Elemental Mercury by Protonated Melamine: A Density Functional and Coupled-Cluster Study. [PDF]

J Phys Chem A
Tsipis AC.
europepmc   +1 more source

Mechanism of Polyester Hydrolysis by Marine Bacterium PE-H Enzyme: an Atomistic and Thermodynamic Characterization. [PDF]

J Chem Inf Model
Nassir S, Paiva P, Neves RPP, Fernandes PA, El Allali A, Ramos MJ.   +5 more
europepmc   +1 more source

Paraben adsorption on carbon-based 2D nanomaterials: molecular mechanisms and implications for environmental pollutant detection. [PDF]

RSC Adv
Umadevi D.
europepmc   +1 more source

Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses. [PDF]

Sci Rep
Ghazwani M, Hani U.
europepmc   +1 more source

DFTB Parametrization at the Example of Platinum-Implementation, Validation and Practical Considerations. [PDF]

J Comput Chem
Purtscher FRS, Penz A, Gallmetzer JM, Gamper J, Hofer TS.   +4 more
europepmc   +1 more source

Mannich reaction with organozinc reagents in continuous flow: experimental and computational studies. [PDF]

RSC Adv
Fraile-González L, Sánchez-González Á, Peña LF, López E.   +3 more
europepmc   +1 more source

Design of 9H-fluoren-9-imine based organic superbases stabilized by proton-π interactions. [PDF]

Sci Rep
Saeidian H, Mirjafary Z.
europepmc   +1 more source