Publications & Research Highlights

spin-orbit coupling controlled ISC angle twist

Spin Orbit Coupling in Charge Transfer States

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...

graphene glassy carbon

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...

hygrothermal degradation of polymers

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...

MOFs with xTB

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...

stress-bio-polymers

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....

adsorption sites methane

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...

NMR benchmark

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 qsGW for accurate IP, EA and band gaps

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...

ReaxFF-GCMC

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...