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Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
The thermodynamic properties of the superconducting state induced in metallic molecular hydrogen under the influence of pressure 347 GPa were determined. In particular, it has been shown that the critical temperature ($T_{C}$) changes in…
{\it Ab initio} quantum-mechanical calculations of the differential and integrated cross sections of the elastic scattering, Stark transitions, and Coulomb de-excitation at collisions of excited $\mu^- p$ and $\mu^- d$ atoms with hydrogen…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
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…
Theoretical and experimental studies of hot and/or dense matter, such as is created in high-energy heavy-ion collisions, and encountered in compact objects in astrophysics, constitute one of the most active frontiers in nuclear physics. In…
H3+ and the deuterated isotopomers are thought to play an important role in interstellar chemistry. The partition functions of H3+, D2H+ and D3+ are calculated to a temperature of 800 K by explicitly summing the ab initio determined…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
Kinetic isotope effect (KIE) is a common physicochemical effect to elucidate complicated microscopic reaction mechanism in biological, chemical and physical systems. Especially, the exchange of hydrogen to deuterium is a standard approach…
We show that in anisotropic superconductors, falling at finite temperature into the 3D-XY- and at zero temperature into the 2D-XY-QSI universality class, the isotope effects on transition temperature, specific heat and magnetic penetration…
Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble. In particular, the deep neural network is…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The hydrogen abstraction reaction between H and H$_2$S, yielding HS and H$_2$ as products, has been studied within the framework of interstellar surface chemistry. High-temperature rate constants up to 2000 K are calculated in the gas phase…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Hydrogen and lithium, along with their compounds, are crucial materials for nuclear fusion research. High-pressure studies have revealed intricate structural transitions in all these materials. However, research on lithium hydrides beyond…
Micellar aqueous solutions of ionic surfactants have been observed to exhibit proton delocalization (the nuclear quantum effect) and to oscillate between a low density (LDL) and a high density (HDL) state of water state at a fixed…
Ni-Mn-In magnetic shape-memory Heusler alloys exhibit generally a large thermal hysteresis at their first-order martensitic phase transition which hinder a technological application in magnetic refrigeration. By optimizing the Cu content in…
The volume change and heat capacity at the ferromagnetic phase transition in CoS2 were measured at high pressures using X-rays generated by the Argonne synchrotron light source and by ac-calorimetry, respectively. The transition entropy,…
We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of…