Researchers from the University of Amsterdam investigated the effects of twisting an electron donor-acceptor molecule. The conformational dependence of the matrix element for spin–orbit coupling (SOCME) and of the electronic coupling for charge separation are...
Publications & Research Highlights
Fundamental Insights in Novel Graphene-Glassy Carbon Hybrid Materials with ReaxFF
Using graphene (Gr) and glassy carbon (GC) as building blocks, recently a hybrid material with superior electrical and electrochemical properties was introduced. 2D monolayer graphene is considered as the gold-standard for electrical conductivity with its...
Understanding hygrothermal degradation of crosslinked epoxy polymers with ReaxFF
Computational scientists at the North Dakota State University have published a paper where they described how they used a reactive molecular dynamics to study the physical and chemical degradation in polymeric epoxy network contaminated with...
Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks
High throughput computational screening of Metal Organic Frameworks (MOFs) has typically relied on either general force fields that lack accurate non-bonded interactions making adsorption studies impossible, or element-specific force fields that make wide-ranging predictive studies...
Understanding biological matrix composites using ReaxFF Simulations
Sustainable composite materials are becoming more sought after and especially the development of novel degradable biocomposites from biological matter is a promising pathway to answering the increasing global demand for sustainable materials. Roumeli et al....
Density Functional Theory Study on the Catalytic Dehydrogenation of Methane on MoO3 (010) Surface
With the fluctuations in oil and gas prices, and the consequences of the COVID-19 outbreak, there is an even stronger increasing interest in transforming natural gas into value-added chemicals that have higher economical and strategic...
The BCL Method for Dye-Sensitized Solar Cell: Basis and Applications
The BCL method is a theoretical framework to understand and predict dyes and their efficiency in solar cells. The method is comprehensively presented in a recent paper. It is based on a system of equations...
Benchmark Study on the Calculation of 119Sn NMR Chemical Shifts
Nuclear magnetic resonance (NMR) spectroscopy is one of the most important analytical methods for elucidating chemical structures. Nevertheless, for some nuclei the range of possible chemical shifts is huge and corresponding NMR measurements are often...
Fast and accurate ionization potentials and electron affinities with qsGW
In various areas of chemistry and material science, ranging from the design of photovoltaic devices to the understanding of photodamaged DNA, the precise calculation of electron attachment and removal energies using the GW method is...
Reactive Grand-Canonical Monte Carlo Simulations for Modeling Hydration of MgCl2
Modeling the sorption of gas molecules in densely packed bulk material can be a challenging task with standard molecular modeling methods like Molecular Dynamics (MD) or Monte Carlo (MC). This is especially true when the...