How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
A new algorithm called Fast and Flexible CrystAl Structure Predictor (FFCASP) was developed to predict the structure of covalent and molecular crystals. FFCASP is massively parallel and able to handle more than 200 atoms in the unit cell (in other terms, it allows global optimization around 100 individual parameters). It uses a global optimizer spe...
There is a lack of consensus on the crystal structure and polymorphism of Cu(I)-TCNQ, even though an enormous work and great achievements have been reported along decades. This motivated us to perform a crystal structure prediction study (by using FFCASP) combined with total energy calculations at DFT-D level. The ensemble of the optimized structur...
World’s growing energy need is mostly reliant upon fossil fuels. Fossil fuels are considered to be non-renewable energy sources because it needs million years to form and reserves are being depleted much more faster than new reserves are being made. Usage of fossil fuels comes with harmful consequences. It is responsible for 20 % of global warming...
Hydrogen is one of the promising alternatives for the replacement of fossil-fuels. One of the major bottlenecks preventing its widespread commercialization for on-board applications is to find the most suitable storage medium. Metal borohydrides are one of the classes of solid materials studied intensively to store hydrogen due to their high theore...