MoS_{2} bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describing the atomic connectivity has shown that the crystal graph of this material results from the packing of three types of polyhedra containing cage critical points localized at d, f and a Wyc...
By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys. The ground state stability was determined by optimising the energy in various confi
We explore how a protein’s native structure determines its unfolding process. We examine how the local structural features, like shear, and the global structural properties, like the number of soft modes, change during unfolding. Simulations are performed using a Gaussian Network Model (GNM) with...
Electronic structure methods involve using quantum mechanics to describe the behavior of electrons in atoms and molecules. With these methods, we can calculate the properties of molecules, such as their energy levels, geometries, and reactivity. Electronic Structure Methods There are several electronic ...
theoretical investigation of the potential of B-36 as support for transition metals (Sc-Zn) on the other side, motivated this study to explore the electronic and chemical properties of B-36 as support for M = Fe, Ni, and Cu atoms towards the adsorption of O-2, N-2, NO, and CO ...
It also brings to mind the structure of catenanes and rotaxanes, which have been extensively studied for their unique properties. However, as mentioned, the challenge lies in ensuring that the overlapping lattice has enough space to exist without...
Subsequent explorations have provided a comprehensive understanding of the impact of pore size and the adsorption behavior of components both inside and outside the pores. These factors have become key steps towards improving capacitance by exploring the complex energy storage mechanisms within micropores...
The cellular antioxidant capacity was upregulated by IR in both oxygen conditions most likely helping to counteract the radiation effect on the cytosolic H2O2. Conclusions In conclusion, our data provide insight into the adaptive behavior of radiation-resistant hypoxic NSCLC cells, in particular their ...
Innovative methods for exploring configuration spaces will enable structure predictions for materials from first-principles theory1. A configuration space, which describes the various spatial arrangements (configurations) that the atoms inside of a material might have, has dimensionality in the order of 3...
The dimension of these local structure descriptors (consideration of all neighboring atoms within a cutoff distance) increases quadratically with the number of constituent elements21, which escalates the number of parameters and training time for the application of machine learning to chemically complex ...