A heterotrinuclear [Pt2Fe] spin crossover (SCO) complex was developed and synthesized employing a ditopic bridging bpp-alkynyl ligand L and alkynyl coordinated PtII terpy units: [FeII(L-PtII)2]2(BF4)2 (1). We identified two different types of crystals of 1 which differ in their molecular packing and the number of co-crystallized solvent molecules: 1H (1·3.5CH2Cl2 in P1[combining macron]) and 1L...

We study N-K-edge electron energy-loss near-edge structures for well-defined TiN/VN bilayers grown on a MgO(100) substrate by both calculations and experiments. The structural relaxations and the electronic structure of TiN/VN multilayers are calculated using the Vienna Ab Initio Simulation Package computer code, which uses density functional theory to describe the electronic interaction. The e...

Drugs targeting the epidermal growth factor receptor (EGFR), such as panitumumab and cetuximab, are standard of care for metastatic colorectal cancer (mCRC) patients with RAS/BRAF-wildtype tumors. Nevertheless, a fraction these does not respond to them. There is clinical need an effective biomarker further select EGFR inhibition. A promising predictive in vitro response testing using patient-de...

Abstract Background Patient-derived organoids (PDO) have been proposed as a novel in vitro method of drug screening for different types cancer. However, to date, extrahepatic biliary tract carcinoma (eBTC) PDOs not yet fully established. Methods We collected six samples gallbladder (GBC) and one sample cholangiocarcinoma (eCCA) from seven patients attempt establish eBTC screening. successfully ...

-’We present a theory of quadratic time-frequency (TF) energy distributions that satisfy a covariance property and generalized marginal properties. The theory coincides with the characteristic function method of Cohen and Earaniuk in the special case of ‘‘conjugate operators.” 1 I N T R O D U C T I O N A N D O U T L I N E Important c1.asses of quadratic time-frequency representations (QTFRs), s...

-’We present a theory of quadratic time-frequency (TF) energy distributions that satisfy a covariance property and generalized marginal properties. The theory coincides with the characteristic function method of Cohen and Earaniuk in the special case of ‘‘conjugate operators.” 1 I N T R O D U C T I O N A N D O U T L I N E Important c1.asses of quadratic time-frequency representations (QTFRs), s...

Single-atom catalysts (SACs) for the hydrogen evolution reaction (HER) is an efficient electrochemical pathway to produce green production. However, development of HER process hampered by lack high-performance electrocatalysts. In this work, we proposed a new π-d conjugated structure Ti 3 B N S 6 monolayer as single-atom using density functional theory (DFT) calculations. The calculated results...

Titanium nitride (TiN) is a plasmonic material having optical properties resembling gold. Unlike gold, however, TiN is complementary metal oxide semiconductor-compatible, mechanically strong, and thermally stable at higher temperatures. Additionally, TiN exhibits low-index surfaces with surface energies that are lower than those of the noble metals which facilitates the growth of smooth, ultrat...

Electronic structures of hexagonal ice (ice Ih), high-density amorphous ice (HDA), and very high-density amorphous ice (VHDA) are investigated using ab initio density functional theory (DFT) at 77 K under a pressure of 0.1 MPa, focusing on band structure, density of states (DOS), partial density of states (PDOS), and electron density. It is found that the integration intensity of the O-2p bondi...

All-inorganic perovskites have been recognized as promising photovoltaic materials. We simulated the perovskite material of TlPbI3 using ab initio electronic structure calculations. The band gap of 1.33 eV is extremely close to the theoretical optimum value. Compared TlPbI3 with CsPbI3, the total energy (-3980 eV) of the former is much lower than the latter. The partial density of states (PDOS)...