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Metal-organic frameworks (MOFs) provide a versatile and tailorable material platform that embody many desirable attributes for photocatalytic water-splitting. The approach taken in this study was to use Density Functional Theory (DFT) to…
Understanding the deep atmospheric composition of Jupiter provides critical constraints on its formation and the chemical evolution of the solar nebula. In this study, we combine one-dimensional thermochemical kinetic-transport modeling…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…
We study polylithiated molecules as building blocks for hydrogen storage materials, using first-principles calculations. $\clifour$ and $\olitwo$ bind 12 and 10 hydrogen molecules, respectively, with an average binding energy of 0.10 and…
Hot cores represent critical astrophysical environments for high-mass star formation, distinguished by their rich spectra of organic molecular emission lines. We aim to utilize high-angular resolution molecular line data from ALMA to…
Three-dimensional hybrid PIC simulations are presented to study electron energy transport and deposition in a full-scale fast ignition configuration. Multi-prong core heating close to ignition is found when a few GA, few PW beam is…
The present work continues studies of the mathematical model of a metabolic process of the Krebs cycle. We study the dependence of its cyclicity on the cell respiration intensity determined by the formation level of carbon dioxide. We…
DFT calculations performed on Si_2H_6, Si_2F_6, Si_2Cl_6, and Si_2Br_6 are reported. The evolution of the energy, the chemical potential and the molecular hardness, as a function of torsion angle, is studied. Results at the…
Simulations based on experimental data obtained from multifragmenting quasi-fused nuclei produced in central $^{129}$Xe + $^{nat}$Sn collisions have been used to deduce event by event freeze-out properties in the thermal excitation energy…
We run numerical simulations of molecular clouds (MCs), adopting properties similar to those found in the Central Molecular Zone (CMZ) of the Milky Way. For this, we employ the moving mesh code Arepo and perform simulations which account…
We present results on the accurate one-dimensional (1D) modeling of simple atomic and molecular systems excited by strong laser fields. We use atomic model potentials that we derive from the corrections proposed earlier using the reduced…
Using the Gaussian-03 for ab initio calculations, we have studied interaction of different acid molecules with a single water molecule. The molecular and supermolecular optimized structures were found with the Becke-3-Lee-Yang-Parr…
Properties of inorganic-organic interfaces, such as their interface dipole, strongly depend on the structural arrangements of the organic molecules. A prime example is tetracyanoethylene (TCNE) on Cu(111), which shows two different phases…
High-temperature superconductivity has been observed in binary hydrides such as LaH10 at pressures above 150 GPa. Hydrogen cage structures have been identified as a common motif beneficial for high critical temperatures Tc. Efforts are now…
Challenging space mission scenarios include those in low altitude orbits, where the atmosphere creates significant drag to the S/C and forces their orbit to an early decay. For drag compensation, propulsion systems are needed, requiring…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
The conversion of natural gas (methane) to ethane and ethylene (OCM: oxidative coupling of methane) facilitates its transportation and provides a way to synthesize higher value chemicals. The search for high-performance catalysts to achieve…
We have chosen a reduced set of 18 ionization rate equations (for ions of H, C, N, O, S and Ne), which allow us to obtain a moderately accurate estimate of the non-equilibrium radiative cooling function. We evaluate the accuracy of this…