Publications & Research Highlights

The Amsterdam Modeling Suite played an important role in this sample of highlights from the recent chemistry and physics literature. Information and illustrations were checked with or obtained from the authors.

T-NEMD thermal conductivity 2D COFs

Thermal Management: Conductivity of 2D Covalent Organic Frameworks with Nanopores

Managing temperatures is essential for the lifetime and performance of many materials and their devices. Two main applications include electronic devices and spacecraft. Covalent organic frameworks (COFs) are crystalline porous polymers, with tunable properties such...

COSMO-RS solvent selection deep eutectic solvents CO2 capture

COSMO-RS Aided Design of New, Natural Deep Eutectic Solvents for CO2 Capture

CO2 capture from power plants is regarded as an effective midterm solution to reduce anthropogenic greenhouse gas emissions. In the case of an integrated gasification combined cycle (IGCC) power plant with precombustion CO2 capture, the...

Systems Inorganics: Finding a Needle in a Haystack

In computational mass spectrometry, one often tackles the problem of correlating a mass spectrometry signal to a viable and chemically sound structure. Although such problems are commonly solved in organic chemistry, sometimes even with simple...

hybrid carbon from protein pyrolysis

Ultalight aerogels from protein aggregate pyrolysis – experiments and ReaxFF simulations

The integration of two-dimensional (2D)-graphene (G) and one-dimensional (1D) carbon fibers (CF) has excellent potential as a new type of carbon structure. Yet, it remains largely unexplored mainly because of the inability to fabricate such...

Large-scale self-consistent GW-Bethe-Salpeter-Equation calculations in ADF

The GW-Bethe-Salpeter Equation (BSE) (GW-BSE for short) is a state-of-the-art approach to calculate low-lying vertical excited states of molecular systems. Compared to Time-Dependent Density Functional Theory (TDDFT), it offers major improvements in the description of charge-transfer...

PolTDDFT

A new auxiliary basis set for (almost) all the elements of the periodic table optimized for accurate and fast TDDFT calculations

Recently, a new algorithm, polTDDFT, to solve the TDDFT equations for large systems has been proposed and implemented in ADF [1]. PolTDDFT is a valid alternative to the Casida – Davidson approach when a very...

FastRPA-SOSEX

Fast and accurate correlation energies with RPA + SOSEX

The Random Phase Approximation (RPA) is a state-of-the art method for the accurate description of electron correlation effects, which does not suffer from the divergences of MP2 for large molecules and small HOMO-LUMO gaps. However,...

Schelnk equilibrium

New high-performance electrolyte for Mg-based batteries

Magnesium-based batteries are being actively researched, with Mg being more abundant and having a higher theoretical energy density than Li. Consequently, suitable electrolytes for magnesium-ion batteries are being actively pursued. A recent publication introduced a...

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...