Results 171 to 180 of about 663,691 (274)

Harnessing thiazole chemistry for antifungal strategies through an experimental and computational chemistry approach: anti-biofilm, molecular docking, dynamics, and DFT analysis. [PDF]

RSC Adv
Shinde RA, Adole VA, Patil RH, Khairnar BB, Jagdale BS, Almutairi TM, Patel H, Islam MS, Ahmad I, Kumar AR, Selvaraj S, Pawar TB, Alam M.   +12 more
europepmc   +1 more source

Computational Chemistry [PDF]

, 2020
openaire   +1 more source

Mechanical Properties of Architected Polymer Lattice Materials: A Comparative Study of Additive Manufacturing and CAD Using FEM and µ‐CT

Advanced Functional Materials, EarlyView.
This study examines how pore shape and manufacturing‐induced deviations affect the mechanical properties of 3D‐printed lattice materials with constant porosity. Combining µ‐CT analysis, FEM, and compression testing, the authors show that structural imperfections reduce stiffness and strength, while bulk material inhomogeneities probably enhance ...
Oliver Walker, Thierry Roland, Damien Favier, Antoine Egele, Michael Heymann, Cosima Stubenrauch   +5 more
wiley   +1 more source

Hamiltonian Computational Chemistry: Geometrical Structures in Chemical Dynamics and Kinetics. [PDF]

Entropy (Basel)
Farantos SC.
europepmc   +1 more source

Backbone Heterojunction Photocatalysts for Efficient Sacrificial Hydrogen Production

Advanced Functional Materials, EarlyView.
Herein, a ‘single‐component’ organic semiconductor photocatalyst is presented in which a molecular donor is bonded to a polymer acceptor. The resultant material demonstrates exceptional photocatalytic activity for hydrogen evolution in aqueous triethylamine with an outstanding external quantum efficiency of 38% at 420 nm.
Richard J. Lyons, Rhys J. Bourhill, Ewan McQueen, Sam D. Harding, Krzysztof Pawlak, Thomas Fellowes, Harry W. Capps, Alexander J. Cowan, Andrew I. Cooper, Adrian M. Gardner, Martijn A. Zwijnenburg, Reiner Sebastian Sprick   +11 more
wiley   +1 more source

Verification of the interaction between human bitter taste receptor T2R46 and polyphenols; Computational chemistry approach. [PDF]

Curr Res Food Sci
Shimizu T, Fushimi T, Ohno R, Yasuyuki F, Aso K, Jacobs UM, Nureki O, Suhara Y, Calabrese V, Osakabe N.   +9 more
europepmc   +1 more source

Computational Chemistry

Analytical Sciences, 1985
openaire   +1 more source

MOFs and COFs in Electronics: Bridging the Gap between Intrinsic Properties and Measured Performance

Advanced Functional Materials, EarlyView.
Metal‐organic frameworks (MOFs) and covalent organic frameworks (COFs) hold promise for advanced electronics. However, discrepancies in reported electrical conductivities highlight the importance of measurement methodologies. This review explores intrinsic charge transport mechanisms and extrinsic factors influencing performance, and critically ...
Jonas F. Pöhls, R. Thomas Weitz
wiley   +1 more source

Computational Chemistry: Abstracts 82-106

CHIMIA, 2005
Swiss Chemical Society
doaj   +1 more source

CO₂ and SO₂ Capture by Cryptophane-111 Porous Liquid: Insights from Molecular Dynamics Simulations and Computational Chemistry. [PDF]

Nanomaterials (Basel)
Collado P, Piñeiro MM, Pérez-Rodríguez M.   +2 more
europepmc   +1 more source