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The structure, dynamics and stability of Fe-Pt nanoparticles have been investigated using DFT-based techniques: total energy calculations and DFT molecular dynamics. The investigated systems included multi-shell and disordered nanoparticles…
We investigate deuterium chemistry coupled with the nuclear spin-state chemistry of H$_2$ and H$_3^+$ in protoplanetary disks. Multiple paths of deuterium fractionation are found; exchange reactions with D atoms, such as HCO$^+$ + D, are…
The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At…
Disentangling the different stages of the star-formation process, in particular in the high-mass regime, is a challenge in astrophysics. Chemical clocks could help alleviating this problem, but their evolution strongly depends on many…
In order to explore the driving mechanism of the concomitant metal-insulator and structural transitions in quasi-one-dimensional hollandite K$_{2}$Cr$_{8}$O$_{16}$, electronic structures and phonon properties are investigated by employing…
Solar system materials are variably depleted in moderately volatile elements (MVEs) relative to the proto-solar composition. To address the origin of this MVE depletion, we conducted a systematic study of high-precision K isotopic…
Nanoporous materials have the potential to be used as \emph{molecular sieves} to separate chemical substances in a mixture via selective adsorption and kinetic sieving. The separation of isotopologues is also possible via the so-called…
At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…
The effects of parity violation in the interaction of relativistic polarized protons and deuterons are discussed. Within Glauber's approach, estimates are obtained for P-odd asymmetries in the total and elastic scattering cross sections, in…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
We measured transverse and longitudinal dielectric permittivities of KDP and DKDP in the piezoelectric resonance frequency region under the hydrostatic pressure. The transverse permittivity decreases with pressure in the paraelectric phase…
When a quantum many-particle system exists on a randomly diluted lattice, its intrinsic thermal and quantum fluctuations coexist with geometric fluctuations due to percolation. In this paper, we explore how the interplay of these…
Using first principle approaches, we investigate the effects of isotope substitution on the inelastic features in the hydrogen molecular junction. We observe thatlocal heating and inelastic current have significant isotope-substitution…
Nuclear quantum effects (NQEs) arising from the light mass of hydrogen can influence the structure and stability of hydrogen-bonded biomolecules, yet their role in determining peptide and protein folding remains unclear. Experiments show…
The hydrodynamic formulation of quantum mechanics is used to elucidate the mechanism for decoherence, the suppression of interference effects in a system evolving from an initial coherent superposition. Analysis of time-dependent trajectory…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
A simple model based on the concept of resonant tunnelling clusters of lattice defects is used to explain the low temperature anomalies of hcp 4He crystals (mass decoupling from a torsional oscillator, shear modulus anomaly, dissipation…
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional…
Diatomic nitrogen is an archetypal molecular system known for its exceptional stability and complex behavior at high pressures and temperatures, including rich solid polymorphism, formation of energetic states, and an insulator-to-metal…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…