For nearly a century, the Fischer–Tropsch (FT) reaction has been subject of intense debate.
Various molecular views on the active sites and on the reaction mechanism have been …

The successful synthesis of noble-metal nanocrystals with controlled shapes offers many
opportunities to not only maneuver their physicochemical properties but also optimize their …

Among various approaches synthesizing metal nanoparticles and tiny clusters, a template
method using dendrimers has significant advantages over other chemical approaches with …

Natural and synthetic nanoparticles composed of fivefold twinned crystal domains have
distinct properties. The formation mechanism of these fivefold twinned nanoparticles is …

A significant challenge in the development of functional materials is understanding the
growth and transformations of anisotropic colloidal metal nanocrystals. Theory and …

Nanostructured materials play an important role in today's chemical industry, acting as
catalysts in heterogeneous thermal and electrocatalytic processes for chemical energy …

Abstract We present DFT-FE 1.0, building on DFT-FE 0.6 Motamarri et al.(2020)[28], to
conduct fast and accurate large-scale density functional theory (DFT) calculations …

Understanding the size-dependent behavior of nanoparticles is crucial for optimizing
catalytic performance. We investigate the differences in selectivity of size-selected gold …

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for
large-scale ab-initio calculations (reaching∼ 100, 000 electrons) using Kohn–Sham density …

Nanocrystals are a state-of-matter in the border area between molecules and bulk materials.
Unlike bulk materials, nanocrystals have size-dependent properties, yet the question …