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We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of solid hydrogen. The hydrogen structures are obtained from…
Pairing the accuracy of Kohn-Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic Density Functional Theory (mDFT) achieves a favorable computational scaling with system…
In this work, we have studied the hydrogen adsorption-desorption properties and storage capacities of Li functionalized [2,2,2]paracyclophane (PCP222) using dispersion-corrected density functional theory and molecular dynamic simulation.…
Classical density functional theory (cDFT) provides a systematic approach to predict the structure and thermodynamic properties of chemical systems through the single-molecule density profiles. Whereas the statistical-mechanical framework…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
The complexity of the topological and combinatorial configuration space of MXenes can give rise to gigantic design challenges that cannot be addressed through traditional experimental or routine theoretical approaches. To this end, we…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
N-Carbophene (carbophene) is a novel class of two-dimensional covalent organic frameworks (2DCOF), based on linear N-phenylenes, that have moderate band gaps and low-mobility bands surrounding the Fermi energy; the simplest of which may…
In this work, we studied the hydrogen adsorption-desorption properties and storage capacities of Ti functionalized [2,2,2]paracyclophane (PCP222) using density functional theory and molecular dynamic simulation. The Ti atom was bonded…
Dispersion corrected density functional theory ($\omega$B97X-D DFT) method is used to study the molecular hydrogen adsorption in $Ni_nMg_m$ $(1\geq n\geq 3,1\geq m\geq9)$ clusters. All these clusters can effectively adsorb multiple $H_2$ in…
We introduce a density functional formalism to study the ground-state properties of strongly-correlated dipolar and ionic ultracold bosonic and fermionic gases, based on the self-consistent combination of the weak and the strong coupling…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
This study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's…
Adsorption of molecular oxygen on B-, N-, Al-, Si-, P-, Cr- and Mn-doped graphene is theoretically studied using density functional theory in order to clarify if O2 can change the possibility of using doped graphene for gas sensors,…
During the design of fixed bed adsorbers, it is vital to understand the dynamic adsorption properties of the system. Because temperature is one of the most important factors affecting adsorbent performance, such that the dynamic adsorption…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
In this study, we demonstrate that defected h--BN (1B-3N and 1N-3B defects) can be used as a suitable membrane for hydrogen purification and helium separation using density functional theory (DFT) calculations and molecular dynamics…
The structural, elastic, electronic, thermal and optical properties of superconducting MAX phases Ti2InX (X = C, N) are investigated by density functional theory (DFT). The results obtained from the least studied nitride phase are discussed…