Publications

Electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self‐consistent GW approximation, are compared for 20 randomly chosen compounds forming an unconventional set of ternary and quaternary materials. It is shown that the computationally cheap GLLB‐SC potential gives results in good agreement (around 15%) with the more advanced and demanding eigenvalue‐self‐consistent GW. This allows for a high‐throughput screening of materials for different applications where the bandgaps are used as descriptors for the efficiency of a photoelectrochemical device. Here, new light harvesting materials are proposed to be used in a one‐photon photoelectrochemical device for water splitting by combining the estimation of the bandgaps with the stability analysis using Pourbaix diagrams and with the evaluation of the position of the band edges. Using this methodology, 25 candidate materials are obtained and 5 of them appear to have a realistic possibility of being used as photocatalyst in a one‐photon water splitting device.

<p>Abstract</p><p><br></p><p>The AlkB family of non-heme-Fe(II)/2-oxoglutarate(2OG)-dependent oxygenases are essential regulators of RNA epigenetics by serving as erasers of one-carbon marks on RNA with release of formaldehyde (FA). Two major human AlkB family members, FTO and ALKBH5, both act as oxidative demethylases of N6 methyladenosine (m6A) but furnish different major products, N6 hydroxymethyladenosine (hm6A) and adenosine (A), respectively. Here we identify foundational mechanistic differences between FTO and ALKBH5 that promote these distinct biochemical outcomes. In contrast to FTO, which follows a traditional oxidative N-demethylation pathway to catalyze conversion of m6A to hm6A with subsequent slow release of A and FA, we find that ALKBH5 catalyzes a direct</p><p>m6A-to-A transformation with rapid FA release. We identify a catalytic R130/K132/Y139 triad within ALKBH5 that facilitates release of FA via an unprecedented covalent-based demethylation mechanism with direct detection of a covalent intermediate. Importantly, a K132Q mutant furnishes an ALKBH5 enzyme with an m6A demethylation profile that resembles that of FTO, establishing the importance of this residue in the proposed covalent mechanism. Finally, we show that ALKBH5 is an endogenous source of FA in the cell by activity-based sensing of FA fluxes perturbed via ALKBH5 knockdown. This work provides a fundamental biochemical rationale for non-redundant roles of these RNA demethylases beyond different substrate preferences and cellular localization, where m6A demethylation by ALKBH5 versus FTO results in release of FA, an endogenous one-carbon unit but potential genotoxin, at different rates in living systems.</p><p><br></p><p><br></p><p>Significance Statement</p><p><br></p><p>Non-heme iron enzymes FTO and ALKBH5 play central roles in epigenetic RNA regulation by catalyzing the oxidation of N6-methyladenosine (m6A) to produce N6-hydroxymethyladenosine (hm6A) and adenosine (A), respectively. Here, we provide a mechanistic rationale for these distinct biochemical outcomes by identifying that ALKBH5 performs m6A demethylation via an unprecedented covalent-based mechanism with concomitant and rapid release of A and formaldehyde (FA), whereas FTO liberates hm6A to release A and FA over longer timescales. This work reveals foundational biochemical differences between these closely related but non-redundant epigenetic enzymes and identifies ALKBH5 as an endogenous source of rapid formaldehyde generation in cells.</p>

In this paper we propose a new mem-computing image processing architecture, called Memristor Cellular Nonlinear Network, which leverages the unique capability of nonvolatile memristors to compute and store data in the same physical nano-scale locations. Adopting a bistable-like memristor in place for the linear resistor in the standard realization of a cell of the nonlinear dynamic array, the resulting network is capable to process information by exploiting the time evolution of the voltages across the memristors as well as to store/retrieve results into/ from the memristances. This attractive feature, absent in a standard Cellular Nonlinear Network, may pave the way towards the future development of a new generation of visual processors with unprecedented spatial resolution.

The new physics of magic-angle twisted bilayer graphene (TBG) motivated extensive studies of flat bands hosted by moiré superlattices in van der Waals structures, inspiring the investigations into their photonic counterparts with potential applications including Bose-Einstein condensation. However, correlation between photonic flat bands and bilayer photonic moiré systems remains unexplored, impeding further development of moiré photonics. In this work, we formulate a coupled-mode theory for low-angle twisted bilayer honeycomb photonic crystals as a close analogy of TBG, discovering magic-angle photonic flat bands with a non-Anderson-type localization. Moreover, the interlayer separation constitutes a convenient degree of freedom in tuning photonic moiré bands without high pressure. A phase diagram is constructed to correlate the twist angle and separation dependencies to the photonic magic angles. Our findings reveal a salient correspondence between fermionic and bosonic moiré systems and pave the avenue toward novel applications through advanced photonic band or state engineering.

Using conducting probe atomic force microscopy (CAFM) we have investigated the electrical conduction properties of monolayer films of a pentathiophene derivative on a SiO(2)/Si-p+ substrate. By a combination of current-voltage spectroscopy and current imaging we show that lateral charge transport takes place in the plane of the monolayer via hole injection into the highest occupied molecular orbitals of the pentathiophene unit. Our CAFM data suggest that the conductivity is anisotropic relative to the crystalline directions of the molecular lattice.

ABSTRACT Over the past few years, wide-field time-domain surveys such as Zwicky Transient Facility and Optical Gravitational Lensing Experiment have led to discoveries of various types of interesting short-period stellar variables, such as ultracompact eclipsing binary white dwarfs (WDs), rapidly rotating magnetized WDs, transitional cataclysmic variables between hydrogen-rich and helium accretion, and blue large-amplitude pulsators (BLAPs), which greatly enrich our understandings of stellar physics under some extreme conditions. In this paper, we report the first-2-yr discoveries of short-period variables (i.e. P < 2 h) by the Tsinghua University–Ma Huateng Telescopes for Survey (TMTS). TMTS is a multitube telescope system with a field of view up to 18 deg2, which started to monitor the Large Sky Area Multi-object Fiber Spectroscopic Telescope (LAMOST) sky areas since 2020 and generated uninterrupted minute-cadence light curves for about 10 million sources within 2 yr. Adopting the Lomb–Scargle periodogram with period-dependent thresholds for the maximum powers, we identify over 1100 sources that exhibit a variation period shorter than 2 h. Compiling the light curves with the Gaia magnitudes and colours, LAMOST spectral parameters, International Variable Star Index classifications, and archived observations from other prevailing time-domain survey missions, we identified 1076 as δ Scuti stars, which allows us to study their populations and physical properties in the short-period regime. The other 31 sources include BLAPs, subdwarf B variables, pulsating WDs, ultracompact/short-period eclipsing/ellipsoidal binaries, cataclysmic variables below the period gap, etc., which are highly interesting and worthy of follow-up investigations.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.