Results 131 to 140 of about 5,414 (187)

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 more
europepmc   +1 more source

Polarizabilities of Atoms in Molecules: Choice of the Partitioning Scheme and Applications for Secondary Interactions. [PDF]

Molecules
Macchi P.
europepmc   +1 more source

Interactions of imidazole with water molecules. [PDF]

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

Inhibition Mechanism and Target Reassessment of Potent Piperaquine Analogs: Evidence for <i>Pf</i>LDH over <i>Pf</i>DHODH. [PDF]

ACS Omega
Thomas TV, Thakur A, Kumar SA, Krishnan A.   +3 more
europepmc   +1 more source

Investigating the electronic properties of graphene oxide functionalized with benzoic acid. [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
europepmc   +1 more source

Understanding the formation mechanism and structural aspects of anti-cancer drug platinum uracil blue by quantum chemical studies. [PDF]

RSC Adv
Ghatak A, Banerjee S.
europepmc   +1 more source

Crystallisation of 1,2-dimethylimidazole, and 1-methylimidazole with organic acids. [PDF]

Sci Rep
Waleed HQ, Bano R, Jordán AC, Książkiewicz O, Palusiak M, Fiser B.   +5 more
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

Quantum Chemical Properties of Fluorouracil/XZn₁₁O₁₂ (X = Zn, Cu, Fe, Ni) Nanocomplexes and Interactions with Human Serum Albumin. [PDF]

ChemistryOpen
Kshetri MB, Sharma N, Khanal K, Ghimire MP, Lamichhane TR.   +4 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