John S. Tse
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View article: Electronic origin of the anomalous melting of sodium under pressure
Electronic origin of the anomalous melting of sodium under pressure Open
Despite extensive experimental and theoretical investigations, the fundamental electronic origin of compressed sodium’s melting temperature reversal under pressure, characterized by a maximum and a minimum in its melting curve, remains unc…
View article: Pressure-induced reactions in minerals: a condensed matter physics perspective
Pressure-induced reactions in minerals: a condensed matter physics perspective Open
Theory and computational methods have long been essential tools in high-pressure research. Theoretical models can predict material behavior under extreme conditions beyond the reach of current experimental techniques. Static and dynamic si…
View article: New ABL measurements of Lagrangian relative dispersion by means of radiosonde clusters
New ABL measurements of Lagrangian relative dispersion by means of radiosonde clusters Open
Turbulent relative dispersion is a phenomenon of fundamental interest both for its theoretical implications and for its immediate applications, which in geophysical sciences range from pollutant spreading in the atmosphere to nutrient tran…
View article: Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water
Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid water Open
Despite its ubiquitous nature, the atomic structure of water in its liquid state is still controversially debated. We use a combination of X-ray Raman scattering spectroscopy in conjunction with ab initio and path integral molecular dynami…
View article: Synthesis of jadarite in the Li<sub>2</sub>O–Na<sub>2</sub>O–B<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub>–NaCl–H<sub>2</sub>O system: FTIR, Raman, and Li and B <i>K</i>-edge XANES characterizations and theoretical calculations
Synthesis of jadarite in the Li<sub>2</sub>O–Na<sub>2</sub>O–B<sub>2</sub>O<sub>3</sub>–SiO<sub>2</sub>–NaCl–H<sub>2</sub>O system: FTIR, Raman, and Li and B <i>K</i>-edge XANES characterizations and theoretical calculations Open
The occurrence of jadarite (LiNaSiB3O7OH) as a major ore mineral in the world-class lithium–boron deposit of the Miocene Jadar lacustrine basin (western Serbia) raises interesting questions about its formation conditions and potential asso…
View article: Superconductivity above 30K Achieved in Dense Scandium
Superconductivity above 30K Achieved in Dense Scandium Open
Superconductivity is one of most intriguing quantum phenomena, and the quest for elemental superconductors with high critical temperature ( T c ) is of great scientific significance due to their relatively simple material composition and t…
View article: Evolution of valence electron density of compressed Na–Au alloys
Evolution of valence electron density of compressed Na–Au alloys Open
Maximum Entropy Method (MEM) analyses were performed on previously reported synchrotron x-ray powder diffraction patterns of Na-Au intermetallics from 0.8 to 60 GPa [1].The derived valence charge density distributions show gradual electron…
View article: Mechanistic Insights into Bioengineered Antibiofilm Enamel Pellicles
Mechanistic Insights into Bioengineered Antibiofilm Enamel Pellicles Open
Dental caries remains the most widespread chronic disease worldwide. Basically, caries originates within biofilms accumulated on dental enamel. Despite the nonrenewable nature of the enamel tissue, targeted preventive strategies are still …
View article: Superconductivity above 30 K achieved in dense scandium
Superconductivity above 30 K achieved in dense scandium Open
Superconductivity is one of most intriguing quantum phenomena, and the quest for elemental superconductors with high critical temperature (Tc) is of great scientific significance due to their relatively simple material composition and the …
View article: Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO<sub>2</sub> and TiO<sub>2</sub>
Sensitivity of the Kβ″ X-ray Emission Line to Coordination Changes in GeO<sub>2</sub> and TiO<sub>2</sub> Open
The hard X-ray Kβ″ emission line shows sensitivity with respect to a wide range of cation-ligand coordination, which we investigate in the cases of GeO2 and TiO2 on the basis of ab initio spectral calculations on amorphous and crystalline …
View article: Theoretical design of two-dimensional AMInP<sub>2</sub>X<sub>3</sub>Y<sub>3</sub> (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells
Theoretical design of two-dimensional AMInP<sub>2</sub>X<sub>3</sub>Y<sub>3</sub> (AM = Li, Na, K; X/Y = S, Se, Te) monolayers for highly efficient excitonic solar cells Open
Two-dimensional alkali metal indium phosphorus trichalcogenides AMInP 2 X 3 Y 3 monolayers are regarded as promising candidates for use in photovoltaic solar cells.
View article: Front Cover Image: Volume 3 Issue 2
Front Cover Image: Volume 3 Issue 2 Open
Front cover image: Ruthenium-based electrocatalysts have great potential as an alternative to platinum-based materials for the electrolysis of water for hydrogen evolution. In this work, a unique two-site mechanism of the ruthenium single/…
View article: High‐Temperature, High‐Pressure Reactions of H<sub>2</sub> with CaCO<sub>3</sub> Melts
High‐Temperature, High‐Pressure Reactions of H<sub>2</sub> with CaCO<sub>3</sub> Melts Open
First‐principles molecular dynamics calculations are performed to investigate the reactions of hydrogen and calcium carbonate melts at pressure–temperature conditions appropriate to the Earth's lower mantle and core–mantle boundary. Two mo…
View article: Onset of anharmonicity and thermal conductivity in SnSe
Onset of anharmonicity and thermal conductivity in SnSe Open
The anharmonicity in SnSe is investigated through the analysis of moments of 119Sn nuclear resonant inelastic x-ray scattering and ab initio molecular dynamics calculations. Experimental evidences show that the anharmonic behavior started …
View article: Engineering the synergistic effect of carbon dots‐stabilized atomic and subnanometric ruthenium as highly efficient electrocatalysts for robust hydrogen evolution
Engineering the synergistic effect of carbon dots‐stabilized atomic and subnanometric ruthenium as highly efficient electrocatalysts for robust hydrogen evolution Open
Currently, the most efficient electrocatalyst for the hydrogen evolution reaction (HER) in water dissociation is Pt‐based catalyst. Unfortunately, the high cost and less than perfect efficiency hinder wide‐range industrial/technological ap…
View article: 57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study
57Fe Mössbauer isomer shift of pure iron and iron oxides at high pressure—An experimental and theoretical study Open
The 57Fe isomer shift (IS) of pure iron has been measured up to 100 GPa using synchrotron Mössbauer spectroscopy in the time domain. Apart from the expected discontinuity due to the α → ε structural and spin transitions, the IS decreases m…
View article: Tetracarbonate melts and the fate of primordial carbon in the deep Earth
Tetracarbonate melts and the fate of primordial carbon in the deep Earth Open
Much of Earth’s carbon is thought to have been stripped away from the silicate mantle by dense metallic-iron to form the core1. However, recent studies2,3 suggest that a considerable part of it could have remained stranded in the deep mant…
View article: Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO
Mechanisms for Pressure-Induced Isostructural Phase Transitions in EuO Open
We study pressure-induced isostructural electronic phase transitions in the prototypical mixed valence and strongly correlated material EuO using the global-hybrid density functional theory. The simultaneous presence in the valence of high…
View article: Chemical physics of superconductivity in layered yttrium carbide halides from first principles
Chemical physics of superconductivity in layered yttrium carbide halides from first principles Open
We perform a thorough first-principles study on superconductivity in yttrium\ncarbide halide Y$_2$$X_2$C$_2$ ($X$=Cl, Br, I) whose maximum transition\ntemperature ($T_{\\rm c}$) amounts to $\\sim$10 K. A detailed analysis on the\noptimized…