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One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
Thermodynamic aspects of chemical reactions have a long history in the Physical Chemistry literature. In particular, biochemical cycles - the building-blocks of biochemical systems - require a source of energy to function. However, although…
Microfluidic channels are integral to biomedical technology and process engineering, offering versatility in handling fluids with complex properties, often a combination of viscous and elastic attributes. Despite significant advancements in…
The study of the interactions of living adherent cells with mechanically stable (visco)elastic materials enables understanding and exploiting physiological phenomena mediated by cell-extracellular communication. However, insight on the…
Nanofibrillated cellulose, a polymer that can be obtained from one of the most abundant biopolymers in Nature, is being increasingly explored due to its outstanding properties for packaging and device applications. Still, open challenges in…
Inserting molecular monolayers within metal / semiconductor interfaces provides one of the most powerful expressions of how minute chemical modifications can affect electronic devices. This topic also has direct importance for technology as…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
Some astrobiological models suggest that molecular clouds may serve as habitats for extraterrestrial life. This study reviews recent theoretical work addressing the physical and biochemical prerequisites for life in such environments, with…
Generic coarse-grained models are designed such that they are (i) simple and (ii) computationally efficient. They do not aim at representing particular materials, but classes of materials, hence they can offer insight into universal…
Microscale hydrogels comprised of macromolecular networks have increasingly been used for applications involving cell encapsulation, tissue engineering and for the storage and release of active cargo molecules. However, the majority of such…
Various metallic structures of complex shape, resembling natural objects such as plants, mushrooms, and seashells, were produced when growing nanowires by means of pulsed current electroplating in porous membranes. These structures occur as…
In situ polymerization and micropatterning of hydrogels on-chip opens the potential for many applications such as tracking and controlling the diffusion of molecules, stimulants, inhibitors, as well as nutrients and drugs, from their source…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
Controlled micro- to meso-scale porosity is a common materials design goal with possible applications ranging from molecular gas adsorption to particle size selective permeability or solubility. Here, we use inverse methods of statistical…
Advanced modern technology and industrial sustainability theme have contributed implementing composite materials for various industrial applications. Green composites are among the desired alternatives for the green products. However, to…
Accurately capturing the complex interaction between CO2 and water in porous media at the pore scale is essential for various geoscience applications, including carbon capture and storage (CCS). We introduce a comprehensive dataset…
openCOSMO-RS is an open-source predictive thermodynamic model that can be applied to a broad range of systems in various chemical and biochemical engineering domains. This study focuses on improving openCOSMO-RS by introducing a new…
COnstraint-Based Reconstruction and Analysis (COBRA) provides a molecular mechanistic framework for integrative analysis of experimental data and quantitative prediction of physicochemically and biochemically feasible phenotypic states. The…
Bipolar nanoporous membranes and bipolar nanochannels are used in water desalination and energy-harvesting systems that provide clean water and green energy, respectively. The growing need for both requires continuous improvement of their…
In nature, microorganisms must often cope with hostile environmental conditions. To do so they have developed sophisticated cooperative behavior and intricate communication capabilities, such as: direct cell-cell physical interactions via…