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Carbon materials have a range of properties such as high electrical conductivity, high specific surface area, and mechanical flexibility are relevant for electrochemical applications. Carbon materials are utilised in energy…
The role of nuclear quantum effects on the adsorption of molecular hydrogen in metal-organic frameworks (MOFs) has been investigated on grounds of Grand-Canonical Quantized Liquid Density-Functional Theory (GC-QLDFT) calculations. For this…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
We investigate the mechanical and adsorption properties of single-walled carbon nanotubes (SWCNTs) filled with greenhouse gases through Grand Canonical Monte Carlo (GCMC) and Molecular Dynamics (MD) simulations using a recently developed…
Converting CO$_2$ to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant photocatalytic substrate for CO$_2$ conversion has been the…
The use of pressure to obtain new materials that can be recovered under ambient conditions is a central problem in high-pressure physics. Despite decades of research, this goal has only been achieved in the laboratory for a few notable…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
We describe a new principle - the Alkalinity Concentration Swing (ACS) - for direct air capture of carbon dioxide driven by concentrating an alkaline solution that has been exposed to the atmosphere and loaded with dissolved inorganic…
Combining Deep-UV second harmonic generation spectroscopy with molecular simulations, we confirm and quantify the specific adsorption of guanidinium cations to the air-water interface. Using a Langmuir analysis and measurements at multiple…
The chemistry of carbon in aqueous fluids at extreme pressure and temperature conditions is of great importance to Earth's deep carbon cycle, which substantially affects the carbon budget at Earth's surface and global climate change. At…
Dielectrophoresis can potentially be used as an efficient trapping tool in the fabrication of molecular devices. For nanoscale objects, however, the Brownian motion poses a challenge. We show that the use of carbon nanotube electrodes makes…
Carbon dioxide hydrates are ice-like nonstoichiometric inclusion solid compounds with importance to global climate change, and gas transportation and storage. The thermodynamic and kinetic mechanisms that control carbon dioxide nucleation…
Reactions at solid-water interfaces play a foundational role in water treatment systems, catalysis, chemical separations, and in predicting chemical fate and transport in the environment. Over the last century, experimental measurements and…
Carbon nanotubes are excellent nano-electromechanical systems, combining high resonance frequency, low mass, and large zero-point motion. At cryogenic temperatures they display high mechanical quality factors. Equally they are outstanding…
The reduction reaction of turning Cr(VI) into Cr(III) by appropriate oxidants together with nanoscale catalysts in contaminated soil and water received significant amount of attention for its environmental benefits. Single-atom catalysts…
An ab initio density functional study was performed investigating the adsorption of CO$_2$ on the neutral boron B$_{n}$ ($n = 10-13$) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters,…
Copper is a good CO2 electroreduction catalyst as products beyond CO form, but efficiency and selectivity is low. Experiments have shown that admixture of other elements can help, and computational screening studies have pointed out various…
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Macroscopic fibers of carbon nanotubes (CNT) have emerged as an ideal architecture to exploit the exceptional properties of CNT building blocks in applications ranging from energy storage to reinforcement in structural composites.…