Results 161 to 170 of about 4,096,407 (285)

Novel Grafted Hydrogel for Iron and Ammonia Removal from Groundwater: A Synthesis and Computational Chemistry Study. [PDF]

Gels, 2023
Abd El-Salam HM, El Shafey AM, Samadi A, Abdel-Latif MK.   +3 more
europepmc   +1 more source

Simulation‐Based Analysis of Insert Pull‐Out in Nickel‐Polyurethane Hybrid Foams Using CT‐Derived Geometries

Advanced Engineering Materials, EarlyView.
CT‐based finite element simulations combined with in situ X‐ray computed tomography are used to analyze insert pull‐out in nickel‐coated polymer foams. Despite variations in material parameters, deformation consistently concentrates within a narrow annular region around the insert.
Yannik Bautz, Jonas Fell, Hendrik Jost, Stefan Diebels, Hans‐Georg Herrmann   +4 more
wiley   +1 more source

Integrative Computational Chemistry Approaches in Modern Drug Discovery: Advances in Docking, Pharmacophore Modeling, Molecular Dynamics, and Virtual Screening. [PDF]

Pharmaceutics
Altharawi A, Alqahtani SM.
europepmc   +1 more source

Emerging Trends of Computational Chemistry and Molecular Modeling in Froth Flotation: A Review. [PDF]

ACS Eng Au, 2023
Alizadeh Sahraei A, Azizi D, Mokarizadeh AH, Boffito DC, Larachi F.   +4 more
europepmc   +1 more source

Leveraging Symbolic Artificial Intelligence and Fuzzy Logic for Materials Science: A Review of Methods, Challenges, and Applications to Scarce and Imperfect Experimental Data

Advanced Engineering Materials, EarlyView.
This article explores the transformative potential of symbolic artificial intelligence (AI) in the field of materials science, particularly in leveraging experimental data. The article presents several symbolic AI models and discusses their applications in materials science.
Ahmed Amrani, Mohamed‐Ali Belloum, Laurence Boudet, Valentin Fouillard, Edwin Friedmann, Guillaume Lacharme, Ali Mahmoud, Jean‐Philippe Poli   +7 more
wiley   +1 more source

Session Computational Chemistry

CHIMIA, 2020
David Spichiger
doaj  

An efficient computational chemistry approach to generating negative data for drug discovery pipeline validation. [PDF]

Front Bioinform
Ivanov SM.
europepmc   +1 more source

Tetra-tert-butyl-s-indacene is a Bond-Localized C_2h Structure and a Challenge for Computational Chemistry. [PDF]

Angew Chem Int Ed Engl, 2023
Karas LJ, Jalife S, Viesser RV, Soares JV, Haley MM, Wu JI.   +5 more
europepmc   +1 more source

Morphology, Transport, and Dynamics of Protein Adsorption in Open‐Cell Metal Foam

Advanced Engineering Materials, EarlyView.
Stainless steel (SS) open‐cell foams are shown to adsorb more protein per unit area than previously reported 316L SS and chromium oxide surfaces under static and flow conditions. An integrated approach combining 3D pore imaging, flow simulation, and protein adsorption experiments characterizes the foam’s performance.
Chinmaya Prerana Inguva, Joseph Lavoie, Afsaneh Rabiei   +2 more
wiley   +1 more source

Combining X‑ray Diffraction, Solid-State NMR, and Computational Chemistry for Structural Insights and Performance Evaluation of GIPAW/GIAO ¹³C Chemical-Shift Calculations for Lamivudine and Three Pharmaceutical Salts. [PDF]

ACS Omega
Dias-Silva JR, Ferreira VS, Martins FT, Lacerda Júnior V, de Souza PL, Marinho TMF, Queiroz Júnior LHK.   +6 more
europepmc   +1 more source