WebPaper Dynamics. TU Darmstadt. Chemistry. Macromolecular Chemistry & Paper Chemistry. Research. Core Competences. Paper Dynamics. In order to design and prepare multifunctional cellulose papers for applications such as e.g. biomedical, filtration and sensing, understanding and controlling the interaction of the cellulose fiber network … WebThe Journal of Physical Chemistry A is a Transformative Journal. The Journal of Physical Chemistry A has been certified as a transformative journal by cOAlition S, committing to …
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WebThe Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and … WebMolecular dynamics (MD) simulations represent the computer approach to statistical mechanics. As a counterpart to experiment, MD simulations are used to estimate equilibrium and dynamic properties of complex systems that cannot be calculated analytically. Representing the exciting interface between theory and experiment, MD simulations … gehirn impact
The Journal of Physical Chemistry A - American Chemical Society
WebApr 12, 2024 · This research paper numerically studies how hydrocarbon additives affect hydrogen combustion in the process of complex fuel burning on the example of the combustible foam representing the heptane-in-water emulsion foamed with a hydrogen–oxygen mixture. It is demonstrated that the two-phase hydrodynamic … WebApr 11, 2024 · Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics around conical intersections. It employs the adiabatic electronic states but avoids the singularity of … WebApr 8, 2024 · Reactive molecular dynamics simulations have been used to simulate the chemical mechanical polishing (CMP) process of silica glass surfaces with the ceria (111) and (100) surfaces, which are predominantly found in ceria nanoparticles. Since it is known that an alteration layer is formed at the glass surface as a consequence of the chemical … gehirn insula