Highlights with ‘nanoscience’

Fast & efficient plasmonic excitations in metallic nanoparticles

The great potential of employing tight-binding approximations after a regular DFT ground state calculation has been demonstrated in a recent paper. With the TD-DFT+TB approach (see thesis by Robert Rüger), plasmon resonances in large silver, gold,...

SCM at 9th China International OLEDs Summit

Fedor will be presenting at the Emerging Technologies 2020 conference in Shanghai. If you’re there, check out his talk in the OLEDs Summit track on January 15th. Learn how using simulations can accelerate new material...

A mechanically and electronically robust graphene-based molecular junction

A molecular device, which is both mechanically and electronically stable under operating conditions at room temperature has recently been developed. In the report in Nature Nanotechnology, researchers from Switzerland, the Netherlands, the UK, and Israel...

ReaxFF strikes back: the return of the gold nanoparticles

Their delivery power awakens In a recent combined experimental and computational study, it was shown that ReaxFF can realistically describe functonalized gold nanoparticles to understand and predict antibiotic release. This proves great promise for simulations...

Plasmon Enhanced Two Photon Absorption: Paper & Tutorial

The DIM/QM method for modeling plasmon-enhanced photochemical properties has recently been extended to several non-linear optical properties with damped cubic response theory. A recent paper by Zhongwei Hu and Lasse Jensen discusses the methods to...

Boron Nitride Nucleation through Chemical Vapor Depostion

Researchers from the University of Newcastle, Australia have used non-equilibrium ReaxFF molecular dynamics simulations to provide the first glimpse showing how boron nitride (BN) nanostructures form during boron oxide chemical vapor deposition (BOCVD) at the...

Advanced ReaxFF training workshops

We will be holding advanced AMS2018 hands-on workshops in China & Japan, in collaboration with our resellers and local universities. In China we will have two 2-day workshops in Beijing (22+23 October) and Dalian (24+25...

Chiroptical activity of bisphosphine-stabilized gold clusters studied with ADF

By running DFT and TDDFT calculations with ADF, Natalia V. Karimova and Christine M. Aikens could gain detailed insight into the origin of chiroptical activity and the effects of ligands in bisphosphine-stabilized gold clusters [Au11X4Cl2]+ and [Au8X3(PPh3)2]2+ (X...

PhD position computational material science: designing quantum dots

A PhD position is available with Ivan Infante to use machine learning and advanced python workflows for predicting suitable precursors for new and improved quantum dots for solar cells and displays. The work will be...

EU Nanotech mission Japan: 14-16 February

See ADF in Action at Nanotech 2018 in Tokyo’s Big Sight! Fedor joins the EU Nanotech/SME cluster mission at the International Nanotechnology Exhibition & Conference. Come and discuss your research challenges and find out how...