Adjusted Comparison of Outcomes between Patients from CARTITUDE-1 versus Multiple Myeloma Patients with Prior Exposure to PI, Imid and Anti-CD-38 from a German Registry

Ciltacabtagene autoleucel (cilta-cel) is a Chimeric antigen receptor T-cell therapy with the potential for long-term disease control in heavily pre-treated patients with relapsed/refractory multiple myeloma (RRMM). As cilta-cel was assessed in the single-arm CARTITUDE-1 clinical trial, we used an external cohort of patients from the Therapie Monitor registry fulfilling the CARTITUDE-1 inclusion criteria to evaluate the effectiveness of cilta-cel for overall survival (OS) and time to next treatment (TTNT) vs. real-world clinical practice. Individual patient data allowed us to adjust the comparisons between both cohorts, using the inverse probability of treatment weighting (IPW; average treatment effect in the treated population (ATT) and overlap population (ATO) weights) and multivariable Cox proportional hazards regression. Outcomes were compared in intention-to-treat (HR, IPW-ATT: TTNT: 0.13 (95% CI: 0.07, 0.24); OS: 0.14 (95% CI: 0.07, 0.25); IPW-ATO: TTNT: 0.24 (95% CI: 0.12, 0.49); OS: 0.26 (95% CI: 0.13, 0.54)) and modified intention-to-treat (HR, IPW-ATT: TTNT: 0.24 (95% CI: 0.09, 0.67); OS: 0.26 (95% CI: 0.08, 0.84); IPW-ATO: TTNT: 0.26 (95% CI: 0.11, 0.59); OS: 0.31 (95% CI: 0.12, 0.79)) populations. All the comparisons were statistically significant in favor of cilta-cel. These results highlight cilta-cel’s potential as a novel, effective treatment to address unmet needs in patients with RRMM.

Effect of Ni, N Co-Doped on Properties of AgSnO2 Contact Materials

The first-principles method based on density functional theory was used to analyze the impurity formation energies, energy bands, density of states, electron overlap population and elastic modulus of SnO2, SnO2–Ni, SnO2–N and SnO2–Ni–N. SnO2 powders with different additives were prepared by the sol-gel method, and then X-ray diffraction experiments and wettability experiments were carried out. The powder metallurgy method was used to prepare AgSnO2 contacts with different additives. The simulation experiments on hardness, electrical conductivity and electrical contact were carried out. The simulation results show that the conductivity of Ni–N co-doped SnO2 is best, and more impurity levels are introduced into the forbidden band, thereby increasing the carrier concentration, reducing the band gap, and improving the conductivity. The experimental results show that Ni, N doping does not change the structure of SnO2, so doped SnO2 still belongs to the tetragonal system. Ni–N co-doping can better improve the wettability between SnO2 and Ag, reduce the accumulation of SnO2 on the contact surface and reduce the contact resistance. Ni–N co-doped SnO2 has the smallest hardness, improving ductility, molding and service life of the AgSnO2 contact material.

Crystal structures of ammonium citrates

The crystal structures of (NH4)H2C6H5O7 and (NH4)3C6H5O7 have been determined using a combination of powder and single crystal techniques. The structure of (NH4)2HC6H5O7 has been determined previously by single crystal diffraction. All three structures were optimized using density functional techniques. The crystal structures are dominated by N-H⋅⋅⋅O hydrogen bonds, though O-H⋅⋅⋅O hydrogen bonds are also important. In (NH4)H2C6H5O7 very strong centrosymmetric charge-assisted O-H-O hydrogen bonds link one end of the citrate into chains along the b-axis. A more-normal O-H⋅⋅⋅O hydrogen bond links the other end of the citrate to the central ionized carboxyl group. In (NH4)2HC6H5O7, the very strong centrosymmetric O-H-O hydrogen bonds link the citrates into zig-zag chains along the b-axis. The citrates occupy layers parallel to the bc plane, and the ammonium ions link the layers through N-H⋅⋅⋅O hydrogen bonds. In (NH4)3C6H5O7, the hydroxyl group forms a hydrogen bond to a terminal carboxylate, and there is an extensive array of N-H⋅⋅⋅O hydrogen bonds. The energies of the density functional theory-optimized structures lead to a correlation between the energy of an N-H⋅⋅⋅O hydrogen bond and the Mulliken overlap population: E(N-H⋅⋅⋅O) (kcal/mole) = 23.1(overlap)½. Powder patterns of (NH4)H2C6H5O7 and (NH4)3C6H5O7 have been submitted to International Centre for Diffraction Data for inclusion in the powder diffraction file.

The alkaline earth-palladium-germanides Sr3Pd4Ge4 and BaPdGe

The germanides Sr3Pd4Ge4and BaPdGe were obtained from high-temperature reactions in sealed niobium ampoules and their structures have been determined from single-crystal X-ray diffraction data:a=444.2(1),b=438.1(1),c=2472.2(7) pm, space groupImmm, U3Ni4Si4type,wR2=0.0471, 576 unique reflections, 25 parameters for Sr3Pd4Ge4anda=677.09(8), space groupP213, LaIrSi type,wR2=0.0322, 409 unique reflections, nine parameters for BaPdGe. Both germanides have pronounced three-dimensional [Pd4Ge4]δ−and [PdGe]δ−polyanionic networks with Pd–Ge bonding interactions. This is confirmed by the density functional theory (DFT)-based electronic structure investigations, the trends of charge transfer and crystal orbital overlap population (COOP) analyses.

Crystal structures of alkali metal (Group 1) citrate salts

The crystal structures of 16 new alkali metal citrates were determined using powder and/or single crystal techniques. These structures and 12 previously determined citrate structures were optimized using density functional techniques. The central portion of a citrate ion is fairly rigid, while the conformations of the terminal carboxylate groups exhibit no preferences. The citrate–metal bonding is ionic. Trends in metal–citrate coordination are noted. The energy of an O—H...O hydrogen bond is proportional to the square root of the H...acceptor Mulliken overlap population, and a correlation between the hydrogen bond energy and the H...acceptor distance was developed:E(kJ mol−1) = 137.5 (5) − 45.7 (8) (H...A, Å). The hydrogen bond contribution to the crystal energy ranges from 62.815 to 627.6 kJ mol−1 citrate−1and comprises ∼5 to 30% of the crystal energy. The general order of ionization of the three carboxylic acid groups of citric acid is: central, terminal, terminal, although there are a few exceptions. Comparisons of the refined and DFT-optimized structures indicate that crystal structures determined using powder diffraction data may not be as accurate as single-crystal structures.

First-principles investigations of the electronic and magnetic structures and the bonding properties of uranium nitride fluoride (UNF)

Based on geometry optimization and magnetic structure investigations within density functional theory, a unique uranium nitride fluoride, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. These specificities versus the oxide are related to the mixed anionic substructure and the layered-like tetragonal structure characterized by covalent-like [U2N2]2+ motifs interlayered by ionic-like [F2]2− ones and illustrated herein with electron localization function projections. Particularly, the ionocovalent chemical picture shows, based on overlap population analyses, stronger U–N bonding versus U–F and d(U–N)<d(U–F) distances. Further generalized gradient approximation+U calculations provide the ground state magnetic structure as insulating antiferromagnet with ±2 μB magnetization per magnetic sub-cell and ~2 eV band gap.

Site preferences and effects of X (X = Mn, Fe, Co, Cu) on the properties of NiAl: A first-principles study

The site preference of X (X = Mn, Fe, Co, Cu) in NiAl and its effects on structural, electronic and elastic properties were investigated by performing first-principles calculations using density functional theory (DFT). Formation enthalpy calculations show that adding X increases the formation enthalpy of NiAl, indicating that X addition reduces the stability of system. The site preference was investigated by calculating the transfer energy of NiAl alloys with X. The results further exhibit that Mn, Fe and Cu show no site preference, but Co tends to occupy Ni site. By analyzing electronic density of states, Mulliken population, overlap population and valence charge density, the electronic property and bond characters were discussed. The elastic property calculation shows that only substitution of Ni by Cu increased the plasticity of alloy, while in the other cases the plasticity was decreased.

Adsorption Mechanism of Cu-Doped SnO2 (110) Surface toward H2 Dissolved in Power Transformer

The content of hydrogen is a key quantity in condition assessment and fault diagnosis of power transformer. Based on the density functional theory (DFT), the adsorption mechanism of Cu-doped SnO2 surface toward H2 has been systematically studied in this work. Firstly, the relaxation, the bond length, and overlap population of both the pure and Cu-doped SnO2 are computed. To determine the optimal doping position, the formation energies of four potential sites (i.e., Sn5c, Sn6c, Sn5c-s, and Sn6c-s) are then compared with each other. The adsorption energy and the electronic structure of SnO2 surface are analysed and discussed in detail. Furthermore, to estimate the partial atomic charges and the electrical conductance, the Mulliken population analysis is also performed. It has been found that the bridge oxygen is the most favourable position. The partial density of states of H2 after adsorption is broadened and shifted close to the Fermi level. A large amount of charges would be transferred and then released back into its conduction band, leading to the reduction of resistance and the enhancement of sensitivity toward H2. The results of this work provide references for SnO2-based sensor design.