Results 141 to 150 of about 5,414 (187)

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

Modeling graphene oxide decorated with FeO, SO and NO. [PDF]

Sci Rep
El Meligy H, Amin KS, Elhaes H, Ibrahim MA.   +3 more
europepmc   +1 more source

How to evaluate aromaticity under pressure? Benzene as a benchmark system. [PDF]

Chem Sci
Eeckhoudt J, Dellwisch A, Plump A, Zeller F, Neudecker T, De Proft F, Alonso M.   +6 more
europepmc   +1 more source

4-Fold Protonation of Tetracyanometalates in Superacids: Hydrogen and π-Hole Bonding in the Solid State. [PDF]

Inorg Chem
Streit TN, Sellin M, Rupf SM, Gomila RM, Frontera A, Malischewski M.   +5 more
europepmc   +1 more source

Interplay between geometry, electron density, and polarizability of the controversial drug atoxyl in crystal and biological environments. [PDF]

RSC Adv
Balmohammadi Y, Metry E, Malaspina LA, Cametti G, Nakamura Y, Grabowsky S.   +5 more
europepmc   +1 more source

Comparative DFT analysis of CO₂ cycloaddition with ionic liquids in encapsulated and free states. [PDF]

RSC Adv
Ahsan A, Lakhani A, Ayub K.
europepmc   +1 more source

CS-[BiC-PiC]-NiCl₄: a green and effective heterogeneous catalyst for one-pot synthesis of 2,3-dihydroquinazolin-4(1<i>H</i>)-one derivatives. [PDF]

RSC Adv
Seyedi N, Mousapour M, Rizehbandi M, Shirini F.   +3 more
europepmc   +1 more source

The catalyst-free green synthesis and QTAIM analysis of anilino-1,4-naphthoquinones as molecular wires. [PDF]

Sci Rep
Rahimi M, Landarani-Isfahani A, Moghadam M, Safari R, Hadi H, Mohammadpoor-Baltork I, Tangestaninejad S, Nasiri N, Kia R.   +8 more
europepmc   +1 more source

DFT and QTAIM insights into C₂₀ fullerene derivatives as advanced sensors for phencyclidine drug detection in clinical settings. [PDF]

Sci Rep
Alamri A, Alafnan A.
europepmc   +1 more source

Zinc Metallacarborane Chemistry. [PDF]

Inorg Chem
Flanagan KR, Johnson CL, Goodall JC, McMullin CL, Johnson AL.   +4 more
europepmc   +1 more source