High Stability, Piezoelectric Response, and Promising Photocatalytic Activity on the New Pentagonal CGeP4 Monolayer [0.03%]
高稳定性、压电响应及新的五角形CGeP4单层在 promising photocatalytic activity 方面的广阔前景
José A S Laranjeira,Nicolas Martins,Pablo A Denis et al.
José A S Laranjeira et al.
This study introduces the penta-structured semiconductor p-CGeP4 through density functional theory simulations, which possesses an indirect band gap transition of 3.20 eV. Mechanical analysis confirms the mechanical stability of p-CGeP4, sa...
Quantum Molecular Dynamics Approach to Understanding Interactions in Betaine Chloride and Amino Acid Natural Deep Eutectic Solvents [0.03%]
量子分子动力学方法研究胆碱氯化物和氨基酸天然深共熔溶剂相互作用机制
Eudes Eterno Fileti,Henrique de Araujo Chagas,Guilherme Colherinhas et al.
Eudes Eterno Fileti et al.
The unique properties and versatile applications of natural deep eutectic solvents (NaDES) have sparked significant interest in the field of green chemistry. Comprised of natural components that form liquids at room temperature through stro...
Chen Zhang,Valerie A Niemann,Peter Benedek et al.
Chen Zhang et al.
Neutron-Transformer Reflectometry Advanced Computation Engine (N-TRACE), a neural network model using a transformer architecture, is introduced for neutron reflectometry data analysis. It offers fast, accurate initial parameter estimations ...
Thermodynamics of Anion Binding by (Thio)ureido-calix[4]arene Derivatives in Acetonitrile [0.03%]
乙腈中杯芳烃衍生物结合阴离子的热力学研究
Marija Cvetnić,Nikola Cindro,Nikola Bregović et al.
Marija Cvetnić et al.
In this work, we developed (thio)ureido-calix[4]arene derivatives and thoroughly explored their anion-binding properties in acetonitrile. A series of anions, including important inorganic ones (Cl-, HSO4 -, H2PO4 -, and HP2O7 3-) and severa...
Insights into the Structural, Thermal/Dilatometric, and Optical Properties of Dy3+-Doped Phosphate Glasses for Lighting Applications [0.03%]
掺镝磷酸盐玻璃在照明应用中的结构、热学/热膨胀和光学性能研究
José A Jiménez,Vinod Hedge,C S Dwaraka Viswanath et al.
José A Jiménez et al.
Dysprosium-doped glasses are of interest for applications in light-emitting devices, yet the full range of effects of Dy3+ ions on glass properties is not fully understood. In this work, phosphate glasses with 50P2O5-(50 - x)BaO-xDy2O3 (0 ...
Time-Resolved Probing of the Iodobenzene C-Band Using XUV-Induced Electron Transfer Dynamics [0.03%]
利用XUV诱导的电子转移动力学对碘苯C谱带进行时间分辨探测
James Unwin,Weronika O Razmus,Felix Allum et al.
James Unwin et al.
Time-resolved extreme ultraviolet spectroscopy was used to investigate photodissociation within the iodobenzene C-band. The carbon-iodine bond of iodobenzene was photolyzed at 200 nm, and the ensuing dynamics were probed at 10.3 nm (120 eV)...
Study of Photoselectivity in Linear Conjugated Chromophores Using the XMS-CASPT2 Method [0.03%]
利用XMS-CASPT2方法研究线性共轭发色团单体的光选择性问题
Saumik Sen,Xavier Deupi
Saumik Sen
Photoisomerization, the structural alteration of molecules upon absorption of light, is crucial for the function of biological chromophores such as retinal in opsins, proteins vital for vision and other light-sensitive processes. The intrin...
How Vibrational Notations Can Spoil Infrared Spectroscopy: A Case Study on Isolated Methanol [0.03%]
振动标注如何破坏红外光谱的一个实例研究：以隔离甲醇为例
Dennis F Dinu,Kemal Oenen,Jonas Schlagin et al.
Dennis F Dinu et al.
Unraveling methanol's infrared spectrum has challenged spectroscopists for a century, with numerous loose ends still to be explored. We engage in this exploration based on experiments of isolating single methanol molecules in solid argon an...
Unveiling the Photoactivation Mechanism of BLUF Photoreceptor Protein through Hybrid Quantum Mechanics/Molecular Mechanics Free-Energy Calculation [0.03%]
通过杂化量子力学/分子力学自由能计算揭示BLUF光受体蛋白的光活化机制
Masahiko Taguchi,Shun Sakuraba,Justin Chan et al.
Masahiko Taguchi et al.
OaPAC is a photoactivated enzyme that forms a homodimer. The two blue-light using flavin (BLUF) photoreceptor domains are connected to the catalytic domains with long coiled-coil C-terminal helices. Upon photoreception, reorganization of th...
Direct Detection of Bound Water in Hydrated Powders of Lysozyme by Differential Scanning Calorimetry [0.03%]
差示扫描量热法直接检测溶菌酶水合粉末中的结合水
Judith Peters,Karin Kornmueller,Rim Dannaoui et al.
Judith Peters et al.
While exploring the behavior of lysozyme powders at different percentages of rehydration by differential scanning calorimetry, we noticed a small peak persistently on the left of the melting point of bulk water, which, when heating up the s...