Results 131 to 140 of about 3,461 (198)

Computational modeling of eticyclidine drug adsorption and detection on c₆₀ based nanostructures. [PDF]

Sci Rep
Khafagy ES, Lila ASA, Pishnamazi M.
europepmc   +1 more source

Decoding Polyether-Cation Interactions: Computational Strategies for Agricultural Applications. [PDF]

Polymers (Basel)
Damante JVJ, da Silva EE, Alves FB, Fico BA, Parreira RLT, Molina EF, Orenha RP.   +6 more
europepmc   +1 more source

Design and implementation of Cs/GO/TiO₂ nanocomposite for controlling sulfamethoxazole. [PDF]

Sci Rep
Amin KS, Ghanem MS, Mahmoud MM, El-Srougy AG, Elhaes H, Ibrahim MA.   +5 more
europepmc   +1 more source

Full Symmetry-Breaking of Electronic and Nuclear Dynamics for Low-Attosecond Resolution of Electronic Chirality. [PDF]

ACS Omega
Xu T, Kong J, Zhou T, Wang Y, Tu J, Azizi A, Kirk SR, Jenkins S.   +7 more
europepmc   +1 more source

DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II). [PDF]

Sci Rep
Elhaes H, Ibrahim MA.
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

Interplay between Inter- and Intramolecular Halogen-/Chalcogen-Bonding in Two-Molecule Aggregates Featuring Te^II···I Secondary-Bonding Interactions and in Their Congeners. [PDF]

J Phys Chem A
Gomila RM, Frontera A, Tiekink ERT.
europepmc   +1 more source

Comprehensive Modeling of Acetone Clusters: QTAIM Analysis and QCE Study. [PDF]

J Comput Chem
Baikété J, Malloum A, Conradie J.
europepmc   +1 more source

Chemical neighborhood exploration for substrate discovery in biocatalysis. [PDF]

Proc Natl Acad Sci U S A
Solovev YV, Kostin NN, Prokopenko YA, Masson P, Smirnov IV, Zhang H, Zheng W, Yaroshevich IA, Stepanov AV, Popov PA, Gabibov AG.   +10 more
europepmc   +1 more source

A DFT Study on the Interaction Mechanisms and Adsorption-Induced Raman Spectral Changes of Tire-Derived Contaminants 6PPD/6PPD‑Q with Au16 Nanoclusters. [PDF]

ACS Omega
Guo G, Han J, Tang M, Wang Z, Liu D, Thomas R.   +5 more
europepmc   +1 more source