Synergistic effect of anomalous solvatochromism and fast relaxation on the enhancement of BEMT UV photoprotection performance [0.03%]
异常溶剂致变色效应和快速弛豫对苯并酸甲酯UV光保护性能增强的协同作用
Yangyang Du,Rongrong Cao,Jing Ren et al.
Yangyang Du et al.
Bis-ethylhexyloxyphenol methoxyphenyl triazine (BEMT) is a highly efficient organic UV filter characterized by a broad ultraviolet absorption spectrum, exceptional photothermal stability and minimal skin penetration, which make it a core co...
Tuning the MoS2 surfaces for the catalytic reactions of Li-O2 batteries via N-doping and S-vacancy engineering [0.03%]
通过N掺杂和S空位工程调节MoS2表面用于锂氧电池催化反应
Bibhuti Bhusan Behera,Bhabani S Mallik
Bibhuti Bhusan Behera
The implementation of heteroatom doping and defect engineering has enabled the design of various catalysts by modulating the electronic properties suitable for Li-O2 batteries. In this work, we investigate the effects of nitrogen doping and...
Push-pull derivatives based on CF3-substituted pyrimidines as solvatofluorochromic materials for OLEDs [0.03%]
基于CF3取代的嘧啶的推拉衍生物作为OLEDs的溶剂致发光材料
L I Valiulina,K Khoroshkin,A E Kurtsevich et al.
L I Valiulina et al.
A series of push-pull fluorophores based on CF3-substituted pyrimidines was synthesized and investigated using spectroscopic measurements and quantum chemical calculations. First-generation OLEDs were fabricated using these push-pull system...
Mechanism and performance effects of water and oxygen molecules on the surface stability of FAPbI3 [0.03%]
水和氧分子对FAPbI3表面稳定性的影响机制及性能效应
Wenxin Deng,Jianwei Wei,Jianyi Dai et al.
Wenxin Deng et al.
The degradation of metal halide perovskite surfaces induced by H2O and O2 molecules severely limits the performance and practical application of perovskite solar cells. In this work, density functional theory (DFT) calculations are performe...
Identifying potential binding sites for complex formation between Tyrosyl-DNA phosphodiesterase 1 and poly [ADP-ribose] polymerase 1 [0.03%]
tyr-typ糖苷键DNA磷酸二酯酶1与聚(腺苷二磷酸核糖)聚合酶1复合物潜在结合位点的鉴定
Sophia Wang,Aykut Üren,Purushottam B Tiwari
Sophia Wang
DNA topoisomerases manage the supercoiled structure of the genomic DNA through breaking and rejoining DNA strands, which is a key step in many cellular processes. DNA topoisomerase I (TOPI) forms TOPI-DNA cleavage complex (TOPIcc) via forma...
Dopant-driven electronic and lattice softening enables transport-coupled CO2 reduction in β-Ag2Se [0.03%]
掺杂剂驱动的电子和晶格软化使β-Ag2Se中传输耦合的CO2还原成为可能
Sathish Panneer Selvam,Kyusik Yun,Sungbo Cho
Sathish Panneer Selvam
Lanthanide-driven lattice softening provides an integrated framework to couple electronic transport, phonon dynamics, and surface reaction kinetics in β-Ag2Se. First-principles calculations reveal that La and Gd incorporation induces a nea...
Molecular investigation to quantify the translocation of siRNA-NAPA oligomer complexes through lipid membranes [0.03%]
分子研究量化siRNA-NAPA寡聚体复合物通过脂质膜的转运现象
Desh Deepak Yadav,Debdip Bhandary,Pradip Paik
Desh Deepak Yadav
Molecular dynamics and umbrella sampling were employed to investigate the translocation of siRNA-NAPA oligomer complexes across a POPC membrane, revealing a high energy barrier (63-95 kcal mol-1) accompanied by significant membrane deformat...
Observation of HOCO generation in [CO-(H2O)n]+ (n = 2 and 3) clusters by infrared photodissociation spectroscopy [0.03%]
红外光解离光谱法观测[CO-(H2O)n](n=2和3)簇中羟基碳酸的生成
Ryonosuke Okimoto,Tatsuki Hosoda,Mizuhiro Kominato et al.
Ryonosuke Okimoto et al.
The generation of the HOCO radical, a notable intermediate in atmospheric chemistry and astrochemistry, in the [CO-(H2O)n]+ (n = 2 and 3) clusters was experimentally confirmed by gas-phase infrared photodissociation (IRPD) spectroscopy. For...
A covalency-electrostatics crossover sets the threshold of eleven water molecules for HF dissociation [0.03%]
11个水分子发生HF解离标志着共价键-静电相互作用的转变
Enze Gao,Zhangzhe Hu,Xinyue Pan et al.
Enze Gao et al.
Hydrofluoric acid (HF) is a prototypical weak acid whose onset size and microscopic electronic mechanism of dissociation in finite water clusters remain poorly unified. Here, we perform systematic structural searches and multi-level quantum...
Orbital-relaxed bath theory for charge-transfer processes in transition-metal complexes [0.03%]
过渡金属配合物电荷转移过程的轨道释放浴理论
Minseok Oh,Jiseong Park,Byungjoo Kim et al.
Minseok Oh et al.
Orbital-relaxed bath theory (ORBT) provides a practical theoretical framework for describing charge-transfer processes in transition-metal complexes. Insights from the Schmidt decomposition of the full configuration interaction wave functio...