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The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Through a series of Raman spectroscopy studies, we investigate the behaviour of hydrogen-helium and hydrogen-nitrogen mixtures at high pressure across wide ranging concentrations. We find that there is no evidence of chemical association,…
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results show that the energy barriers can be reduced efficiently by…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
We investigate the physical properties of gas structures under feedback in the G333 complex using data of the 13CO (3-2) line in the LAsMA observation. We used the Dendrogram algorithm to identify molecular gas structures based on the…
Ab initio random structure searching (AIRSS) and density functional theory methods are used to predict structures of calcium and magnesium carbonate (CaCO$_3$ and MgCO$_3$) at high pressures. We find a previously unknown CaCO$_3$ structure…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a…
The mixing behavior of hydrogen with heavier elements plays a key role in modeling the interiors of giant planets such as Jupiter and Saturn. Using density functional theory combined with molecular dynamics, we investigate hydrogen-neon…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
We used ab initio random structure searching (AIRSS) to investigate polymorphism in C3N4 carbon nitride as a function of pressure. Our calculations reveal new framework structures, including a particularly stable chiral polymorph of space…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
Conventional approaches to the capture of CO_2 by metal-organic frameworks focus on equilibrium conditions, and frameworks that contain little CO_2 in equilibrium are often rejected as carbon-capture materials. Here we use a statistical…
An order parameter with broken polarization symmetry is proposed for the pressure-induced molecular dissociation transitions in nitrogen. The experimental dissociative transition pressure dependence of the calculated order parameter is well…
Gas hydrates are potential candidates in future energy sources while simultaneously providing structures with extensive applications in carbon capture and storage, gas transport, and important separation processes. Prior research in the…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
We reassess the phase diagram of high-pressure solid hydrogen using mean-field and many-body wave function based approaches to determine the nature of phase III of solid hydrogen. To discover the best candidates for phase III, density…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…