Results 151 to 160 of about 3,648 (206)

Unveiling the mechanism of the electroreduction of CO₂ to CO over ZIF-8, ZIF-67, and ZIF-90: a DFT perspective. [PDF]

RSC Adv
Hussain I, Farooq U, Ayub K.
europepmc   +1 more source

Tin-Tin π Bonding as a Conduit for Alkali-Metal Reduction. [PDF]

Angew Chem Int Ed Engl
Morales A, Pearce KG, Morris LJ, Hill MS, McMullin CL, Richards E.   +5 more
europepmc   +1 more source

An in-silico study to design C₆₀ fullerene-based nanosensors for the adsorption, detection, and removal of the narcotic drug γ-hydroxybutyric acid. [PDF]

Sci Rep
Almotawa RM.
europepmc   +1 more source

Cr(I)-Cr(I) Terphenyl Bridged Complexes: A Broken-Symmetry DFT and Multideterminant CASSCF/NEVPT2 Handshake. [PDF]

ACS Omega
Hlinčík A, Malček M, Lušpai K, Kožíšek J, Bucinsky L.   +4 more
europepmc   +1 more source

A Competing Hydrogen Bond Network Offers Access to a New Conformation in 24-Atom Triazine Macrocycles. [PDF]

Molecules
Reddy KHV, Mehmood A, Yepremyan A, Simanek EE.   +3 more
europepmc   +1 more source

Comparative Analysis of Nickel–Phosphine Complexes with Cumulated Double Bond Ligands: Structural Insights and Electronic Interactions via ETS-NOCV and QTAIM Approaches [PDF]

Tímea R. Kégl, Tamás Kégl, Tamás Kégl, Tamás Kégl   +3 more
openalex   +1 more source

Analyzing the Energetics of the Four Aromatic Ring Interactions: Theoretical Study. [PDF]

J Phys Chem A
Alessa AH.
europepmc   +1 more source

A Computational Study of a [2]Rotaxane Molecular Shuttle with All-Atoms Molecular Dynamics and Density Functional Theory Simulations in Solution. [PDF]

Chemphyschem
Zazza C, Sanna N, Borocci S, Grandinetti F.   +3 more
europepmc   +1 more source

Interactions of imidazole with water molecules. [PDF]

J Mol Model
Malloum A, Conradie J.
europepmc   +1 more source

On the analyses of graphene oxide/polypyrrole/zinc oxide nanocomposites. [PDF]

Sci Rep
Ibrahim A, Elhaes H, Khaled NA, Ibrahim MA.   +3 more
europepmc   +1 more source