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Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…

A method for precise calculation of the energy corrections due to second order electric quadrupole interactions, as well as mixed electric quadrupole-vacuum polarization in the framework of the dynamic hyperfine structure in heavy muonic…

The resurgence of interest in nuclear power around the world highlights the importance of effective methods to safeguard against nuclear proliferation. Many powerful safeguarding techniques have been developed and are currently employed,…

We design models for helium in matrices like aerogel, Vycor or Geltech from a manifestly microscopic point of view. For that purpose, we calculate the dynamic structure function of 4He on Si substrates and between two Si walls as a function…

The single-molecule magnet $\mathrm{[Ni(hmp)(MeOH)Cl]_4}$ is studied using both density functional theory (DFT) and the DFT+U method, and the results are compared. By incorporating a Hubbard-U like term for both the nickel and oxygen atoms,…

Nonadiabatic coupling between electrons and molecular motion at metal surfaces leads to energy dissipation and dynamical steering effects during chemical surface dynamics. We present a theoretical approach to the scattering of molecules…

Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…

DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J)…

Low-cost, non-empirical corrections to semi-local density functional theory are essential for accurately modeling transition metal chemistry. Here, we demonstrate the judiciously-modified density functional theory (jmDFT) approach with…

High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…

We investigate quasiparticle relaxation dynamics in URu$_{2-x}$Fe$_{x}$Si$_{2}$ single crystals using ultrafast optical-pump optical-probe (OPOP) spectroscopy as a function of temperature ($T$) and Fe substitution ($x$), crossing from the…

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and…

We use density functional theory (DFT) to study the thermodynamic stability and migration of copper ions and small clusters embedded in amorphous silicon dioxide. We perform the calculations over an ensemble of statistically independent…

Using the strongly constrained and appropriately normed (SCAN) and SCAN+U approximations for describing electron exchange-correlation (XC) within density functional theory, we investigate the oxidation energetics, lattice constants, and…

We have performed a systematic study of the emergence of meta-stable states in density functional theory plus Hubbard U (DFT+U ) simulations of NiO, CoO, FeO. Particular attention is given to the spin-polarization of the…

We study the interactions between Fe(II) aqua complexes and surfaces of goethite (alpha-FeOOH) by means of density functional theory calculations including the so-called Hubbard U correction to the exchange-correlation functional. Using a…

We calculate the effective Coulomb interactions between holes in dimers of the organic molecule BEDT-TTF in vacuo. We use density functional theory (DFT) to parameterise Hubbard models for beta and kappa phase organic charge transfer salts.…

Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…

Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…

Highly crystalline UO2 nanoparticles (NPs) with sizes of 2-3 nm were produced by fast chemical deposition of uranium(IV) under reducing conditions at pH 8-11. The particles were then characterized by microscopic and spectroscopic techniques…