Results 111 to 120 of about 2,403 (150)

DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization. [PDF]

J Comput Chem
Nosratjoo M, Bane MK, Popelier PLA.
europepmc   +1 more source

Atomistic Study of Polystyrene Supported by Amidinium-Based Ionic Liquid for CO₂ Absorption. [PDF]

Molecules
Irgibaeva I, Aldongarov A, Abulyaissova L, Taltenov A, Nurgaliyeva D, Karibayev M, Tugelbay S, Tarikhov F, Tashenov Y, Barashkov N.   +9 more
europepmc   +1 more source

ReLink-PyB: an adapted REINVENT-based framework for non-DSM PfDHODH inhibitor discovery. [PDF]

Sci Rep
Thomas TV, Thakur A, Kumar SA, Tom A, Krishnan A, Nagaraja S.   +5 more
europepmc   +1 more source

Electronic and structural properties of ZnO, Fe₂O₃, and Al₂O₃ clusters interacted with graphene oxide: a combined DFT and experimental study. [PDF]

Sci Rep
Khalil AAA, Sayed MH, Ibrahim A, Elhaes H, Ibrahim MA.   +4 more
europepmc   +1 more source

Homoleptic teflate coordination at platinum(iv): synthesis and characterization of [Pt(OTeF₅)₆]^2-, and covalency trends revealed by the OSLO method. [PDF]

Chem Sci
Limberg N, Mack J, Pérez-Bitrián A, Dallmann A, Steinhauer S, Riedel S.   +5 more
europepmc   +1 more source

Modeling and experimental insight into the electronic and structural properties of Sodium alginate/Polypyrrole/Titanium dioxide nanocomposites. [PDF]

Sci Rep
Salem AM, Hassan RA, El-Rahman NMSA, Elhaes H, Ibrahim MA.   +4 more
europepmc   +1 more source

Adsorption performances of boron and oxygen co-doping of carbon materials as sensors for ciprofloxacin: a DFT investigation. [PDF]

RSC Adv
Brown OI, Fasasi YA, Godswill E, Edim MM, Runde M, Bassey F.   +5 more
europepmc   +1 more source

Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach. [PDF]

RSC Adv
Abubakar MN, Ebereonwu PU, Okon GA, Folorunso TR, Tillo MK.   +4 more
europepmc   +1 more source