Results 141 to 150 of about 3,461 (198)

Modeling and experimental analyses for Chitosan/Zinc oxide nanocomposite. [PDF]

Sci Rep
Elhaes H, Amin KS, El Desouky FG, Ibrahim MA.   +3 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

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

Complex Network and QTAIM Analyses Reveal the Dominance of Structural over Electronic Modulation in Supercritical Water under Ion-Free and Ionic Conditions. [PDF]

ACS Omega
Nogueira AG, Sousa da Mata A, Ramalho TC.   +2 more
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

Deciphering Noncovalent Interactions in Preassociation Complexes of Water, CO₂, DMSO with <i>N</i>‑Methylmorpholine <i>N</i>‑Oxide: Implications for CO₂ Sequestration. [PDF]

ACS Omega
Venkataramanan NS, Suvitha A, Sahara R.
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

Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes.

Digit Discov
Gee W, Doyle A, Vargas S, Alexandrova AN.   +3 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

On a Fluorescent Dye for Indicator Displacement From Cucurbit[7]uril-Based Molecular Recognition: A Joint Experimental-Computational Study. [PDF]

Chemphyschem
Droguett K, Fierro H A, Aranda M, Zazza C, Aliaga ME.   +4 more
europepmc   +1 more source