We present an open-source software package WannierTools, a tool for investigation of novel topological materials. This code works in the tight-binding framework, which can be generated by another software package Wannier90 [1]. It can help to classify the topological phase of a given materials by calculating the Wilson loop, and can get the surface state spectrum which is detected by angle resolved photoemission (ARPES) and in scanning tunneling microscopy (STM) experiments . It also identifies positions of Weyl/Dirac points and nodal line structures, calculates the Berry phase around a closed momentum loop and Berry curvature in a part of the Brillouin zone(BZ).

Observation of high-temperature superconductivity in sulfur hydrides at megabar pressures has generated an irresistible wave on searching for new superconductors in other compressed hydrogen-rich compounds. An immediate effort is towards exploration of the relevant candidate of tellurium hydrides, where tellurium is isoelectronic to sulfur but it has a heavier atomic mass and much weaker electronegativity. The hitherto unknown phase diagram of tellurium hydrides at high pressures was investigated by a first-principles swarm structure search. A recent breakthrough finding in the superconductivity field is the observation of remarkably high superconductivity (with T c up to 190 K) in sulfur dihydride (H 2 S) under pressure [1]. This observation was achieved by a direct investigation on a theoretical prediction of high-T c superconductivity in compressed solid H 2 S within the framework of Bardeen-Cooper-Schrieffer (BCS) theory [2,3]. The superconductive mechanism of H 2 S and its possible decomposition at high pressures was then substantially explored [4][5][6][7][8][9]. Besides these efforts, findings of new superconductors in other relevant hydrogen-containing compounds have also attracted great attention. Selenium (Se) hydrides were already predicted to exhibit high T c in the range of 40-131 K at megabar pressures [10,11].Tellurium (Te) is the next group-VI element isoelectronic to S and Se. However, Te adopts an even larger atomic core with a much weaker electronegativity, and therefore it exhibits a rather different chemistry from S and Se. As a result, stable H 2 S [12] and H 2 Se [13] gas molecules and their solid counterparts exist at ambient pressure, whereas H 2 Te gas molecules are unstable and rapidly decompose into the constituent elements (above −2 °C) [14]. Thus far, there is lack of any report on stable Te hydrides.Pressure can fundamentally modify chemical reactivity of elements, and overcome the reaction barrier of hydrogen and certain substances to form stable hydrides (e.g. noble metal hydrides [15,16] There is a possibility that Te hydrides can be synthesized by compressing a mixture of Te + H 2 . As to the superconductivity, on one hand one may argue that Te hydrides might not be good candidates for high-T c superconductors since the low Debye temperature caused by heavy Te can suppress the superconductivity. On the other hand, low-frequency vibrations (soft phonons) associated with a larger atomic mass can enhance electron-phonon coupling (EPC) [20] as seen from the predicted higher T c (up to 80 K) in SnH 4 [21] than those in SiH 4 (up to 17 K) [22] and GeH 4 (up to 64 K) [23].We herein extensively explored the high-pressure phase diagram of Te hydrides by using the swarm-intelligence based CALYPSO structural prediction calculations [24,25]. Distinct from S and Se hydrides, Te hydrides exhibit a unique potential energy landscape, where the unexpected stoichiometries of H 4 Te, H 5 T 2 and HTe 3 emerge as stable species at megabar pressures. H 4 Te is so far the most H-rich stoichiometry re...

Adenosine-5'-[gamma-ferrocene] triphosphate is exploited as a co-substrate for the phosphorylation of the surface-immobilized peptide C-SIYRRGSRRWRKL by protein kinase C, in which the gamma-ferrocene phosphate is transferred to the peptide and then detected by cyclic voltammetry.

Recent discovery of high-temperature superconductivity (Tc = 190 K) in sulfur hydrides at megabar pressures breaks the traditional belief on the Tc limit of 40 K for conventional superconductors, and opens up the doors in searching new high-temperature superconductors in compounds made up of light elements. Selenium is a sister and isoelectronic element of sulfur, with a larger atomic core and a weaker electronegativity. Whether selenium hydrides share similar high-temperature superconductivity remains elusive, but it is a subject of considerable interest. First-principles swarm structure predictions are performed in an effort to seek for energetically stable and metallic selenium hydrides at high pressures. We find the phase diagram of selenium hydrides is rather different from its sulfur analogy, which is indicated by the emergence of new phases and the change of relative stabilities. Three stable and metallic species with stoichiometries of HSe2, HSe and H3Se are identified above ~120 GPa and they all exhibit superconductive behaviors, of which the hydrogen-rich HSe and H3Se phases show high Tc in the range of 40–110 K. Our simulations established the high-temperature superconductive nature of selenium hydrides and provided useful route for experimental verification.