Chemical tailoring of heteroatom (P, S, Si) doping of COF-PEDOT for adsorption of paracetamol: perspective from DFT studies. [PDF]
Emeng IE +6 more
europepmc +1 more source
CS-[BiC-PiC]-NiCl<sub>4</sub>: a green and effective heterogeneous catalyst for one-pot synthesis of 2,3-dihydroquinazolin-4(1<i>H</i>)-one derivatives. [PDF]
Seyedi N +3 more
europepmc +1 more source
Unusual bonding situations in Th(iv) and U(iv)-Al(iii) pnictogen complexes. [PDF]
Mahawar P +5 more
europepmc +1 more source
Investigating the Therapeutic Activity of C<sub>4</sub>N as a Targeted Drug Delivery System for Acetaminophen and Thioguanine through DFT Simulations. [PDF]
Nazeer M +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]
Thomas TV +4 more
europepmc +1 more source
Comparative DFT analysis of CO<sub>2</sub> cycloaddition with ionic liquids in encapsulated and free states. [PDF]
Ahsan A, Lakhani A, Ayub K.
europepmc +1 more source
Chiral and steric effects in ethane: A next generation QTAIM interpretation [PDF]
We introduce a development of next generation quantum theory of atoms in molecules (NG-QTAIM) for an investigation of the chirality of ethane and discover a $Q_σ$ isomer in addition to $S_σ$ and $R_σ$ stereoisomers in the stress tensor trajectory $U_σ$-space.
Herbert Früchtl +2 more
exaly +6 more sources
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Theory developments and applications of next-generation QTAIM (NG-QTAIM)
2023Steven R Kirk, Samantha Jenkins
exaly +2 more sources

