Mechanism of glass transition temperature enhancement in multicomponent epoxy resins incorporating triazine rings [0.03%]
三嗪环改性环氧树脂玻璃化温度提升机制研究
Yuuki Kinugawa,Yoshiaki Kawagoe,Keigo Matsumoto et al.
Yuuki Kinugawa et al.
Epoxy resins are widely used in electronic and structural applications. However, their use at high temperatures is limited by their glass transition temperature (Tg). Although the addition of multifunctional resins increases Tgvia crosslink...
Electronic, topological, and magneto-optical properties of NiFeMnSn: a first-principles study [0.03%]
第一性原理研究NiFeMnSn的电子、拓扑和磁光性质
T Arockia Oliver Raja,C V Anusree,G Vaitheeswaran et al.
T Arockia Oliver Raja et al.
We present a detailed first-principles study of the electronic, topological, and magneto-optical properties of the quaternary Heusler compound NiFeMnSn. Using density functional theory (DFT) combined with Berry curvature analysis, we invest...
Indole-capped gold nanoprisms as multifunctional nano-platforms: DNA binding, mercury sensing, and biological activities [0.03%]
具有色满基团的金纳米棱镜作为多功能纳米平台：DNA结合、汞检测及生物活性研究
Amar Ghosh,Murugesan Panneerselvam,Himal Das et al.
Amar Ghosh et al.
Binding of fluorescence nanomaterials with the most relevant biological target, DNA, has attracted considerable interest due to its potential application in biosensing and theranostics. In this study, we have reported the design and compreh...
Gaussian accelerated molecular dynamics uncovers binding mechanism differences between small-molecule inhibitors and Grp94/Hsp90α: elucidating small molecules' selectivity for Grp94 [0.03%]
高斯加速分子动力学揭示小分子抑制剂与grp94/hsp90α的结合机制差异：阐明小分子对grp94的选择性
Henglei Zhang,Enhong Liu,Jianzhong Chen et al.
Henglei Zhang et al.
Glucose-regulated protein 94 (Grp94), an endoplasmic reticulum-resident Hsp90 (heat shock protein 90) homolog, plays indispensable roles in the development and physiology of multicellular organisms by mediating the folding of client protein...
Purification impact on structural relaxation phenomena in biopolyesters from tomato peel agro-wastes [0.03%]
提纯对番茄皮农业废弃物生物聚酯结构松弛现象的影响
Jules Trubert,Laurent Delbreilh,Bénédicte Bakan et al.
Jules Trubert et al.
This study investigates the effects of cross-linking on the microstructure and relaxation dynamics of biopolyesters synthesized from monomers presenting different degrees of purification. These biopolyesters, derived from hydroxy fatty acid...
Structure-spectra relationships of carbonate defects in hydroxyapatite revealed by first-principles infrared spectroscopy [0.03%]
基于第一性原理红外光谱的羟基磷灰石中碳酸盐缺陷的结构-谱学关系
Zhao Yuheng,Jessica Bowles,Ionut Tranca et al.
Zhao Yuheng et al.
Carbonate substitution in hydroxyapatite alters its vibrational response, yet experimental infrared (IR) assignments remain ambiguous due to overlapping features from distinct defect configurations. We present a systematic first-principles ...
Correction: Probing the photoabsorption features and electronic excited states of propylene oxide: an experimental and theoretical study [0.03%]
校正：丙烯醛的光吸收特性及电子激发态的实验和理论研究
Mónica Mendes,João Ameixa,Rodrigo Rodrigues et al.
Mónica Mendes et al.
Correction for 'Probing the photoabsorption features and electronic excited states of propylene oxide: an experimental and theoretical study' by Mónica Mendes et al., Phys. Chem. Chem. Phys., 2026, 28, 7645-7654, https://doi.org/10.1039/D6...
Published Erratum
Physical chemistry chemical physics : PCCP. 2026 May 13. DOI:10.1039/d6cp90081j 2026
Evaluation of the solvent competitive binding in halogen and chalcogen bonding: a theoretical theory study for supramolecular applications [0.03%]
卤素键和类硫族元素键中溶剂竞争结合的理论研究用于超分子体系中的应用评价
Eric Miguens,Mariana Rocha,Antonio Frontera
Eric Miguens
Noncovalent interactions such as halogen bonding (HaB) and chalcogen bonding (ChB) are increasingly utilized in host-guest chemistry and supramolecular catalysis due to their high directionality and tuneable strength. However, the choice of...
Electrocatalysis of NO to NH3 on transition-metal doped two-dimensional BC2N: a DFT study [0.03%]
二维BC2N掺杂过渡金属电催化NO转化为NH3的性质：第一性原理计算研究
Zehua Long,Chenrong Wang,Wei Zhang et al.
Zehua Long et al.
Coal-fired power plants widely employ low-NOx combustion and selective catalytic reduction (SCR) techniques to mitigate NOx emissions. However, the former compromises combustion stability, while the latter consumes substantial NH3. In this ...
Large valley splitting under biaxial strain in Janus SHfAX2 (A = Si, Ge; X = N, P, As) [0.03%]
双轴应变下Janus SHfAX2(A=Si,Ge;X=N,P,As)材料的巨大能谷劈裂
Yang Zhang,Cheng-Long Wu,Lu-Jun Wei et al.
Yang Zhang et al.
The exploration of valley physics in 2D materials exhibiting strong spin-orbit coupling (SOC) holds fundamental significance. In this work, we demonstrate that the 2D Janus SHfAX2 (A = Si, Ge; X = N, P, As) family emerges as a promising 2D ...