Results 121 to 130 of about 5,414 (187)

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

Origins of Noncovalent Interactions in Lignocellulosic Biomass and Potential Implications on Recalcitrance. [PDF]

Chemphyschem
Romero-Montalvo E, Mushrif SH.
europepmc   +1 more source

Polymer-metal oxide interfaces in XHNBR/PA6 blends: computational insights toward sustainable crosslinking. [PDF]

RSC Adv
Calvo U, Matxain JM, Egurrola JJ, Burgoa A, Ruipérez F.   +4 more
europepmc   +1 more source

Prediction of strong Cu(I)-He interaction at open metal sites enables isotope-selective helium adsorption. [PDF]

Nat Commun
Dongmo EG, Das S, Moncada F, Riemer-Wulf T, Heine T.   +4 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

Rational design of cisplatin and carboplatin complexes for enhanced anticancer efficacy based on DFT QTAIM and docking analyses. [PDF]

Sci Rep
Ghazwani M, Hani U.
europepmc   +1 more source

Mannich reaction with organozinc reagents in continuous flow: experimental and computational studies. [PDF]

RSC Adv
Fraile-González L, Sánchez-González Á, Peña LF, López E.   +3 more
europepmc   +1 more source

Aluminylation: a generalizable route towards low-valent aluminum under moderate conditions with controlled product nuclearity through precursor design. [PDF]

Chem Sci
Reuel PC, Shandilya Y, Wattoo MT, Altman AB.   +3 more
europepmc   +1 more source

A density functional theory study of cyclophosphamide and purinethol adsorption on a covalent triazine framework (CTF-2) for drug delivery applications. [PDF]

Sci Rep
Tariq T, Yar M, Bayach I, Alsadun N.
europepmc   +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