Results 141 to 150 of about 3,648 (206)

Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies. [PDF]

RSC Adv
Emeng IE, Luke U, Gber NI, Ugochukwu OV, Sundaravadivelu A, Sampathkumar G, Runde M.   +6 more
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

Unusual bonding situations in Th(iv) and U(iv)-Al(iii) pnictogen complexes. [PDF]

Chem Sci
Mahawar P, Wang G, Ward RJ, Kelley SP, Maron L, Walensky JR.   +5 more
europepmc   +1 more source

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

, 2020
Caio Lima Firme
openalex   +1 more source

Investigating the Therapeutic Activity of C₄N as a Targeted Drug Delivery System for Acetaminophen and Thioguanine through DFT Simulations. [PDF]

ACS Omega
Nazeer M, Yar M, Ayub K, Bayach I, Almutlaq N, Al Amer K.   +5 more
europepmc   +1 more source

RL-MSVP: Reinforcement Learning and Multi-scale Validation Pipeline Investigating Azole-Fused Pyrimidines as Potential <i>Pf</i>DHODH Inhibitors. [PDF]

ACS Omega
Thomas TV, Thakur A, S AK, Mathew AT, Krishnan A.   +4 more
europepmc   +1 more source

Exploration of the eigenvectors of the Localization Delocalization Matrices for TiO2 Finite Cells and Solids: from resonance to QTAIM [PDF]

Guadalupe Ureiro-Cueto, James S. M. Anderson   +1 more
openalex   +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

Regio‐ and Diastereoselectivity of 1,3‐dipolar Cycloaddition Reaction Between Sugar‐Derived Nitrile Oxides and trans ‐Ethylcinnamate: DFT and QTAIM Analysis [PDF]

Oumayma Abdessadak, Mohammed Aziz Ajana, Tahar Lakhlifi, Mohammed Bouachrıne   +3 more
openalex   +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