Ab initio study of the simplest Criegee intermediate CH2OO: equilibrium structure, spectroscopic properties and anharmonic force fields [0.03%]
从头算研究最简单的克赖格尔中间体CH2OO：平衡结构、光谱性质及非谐振力场
Lihan Chi,Yanli Liu,Meishan Wang et al.
Lihan Chi et al.
Context: The simplest Criegee intermediate, play a critical role in the oxidizing capacity of the Earth's troposphere. While substantial research has advanced our understanding of CH2OO over the past decade, comprehensive...
Molecular simulation of B-N systems: insights into the interactions and properties of borospherene-pyridine hybrids [0.03%]
B-N体系的分子模拟：硼笼烯-吡啶杂化物相互作用及性质研究
Ling Pei,Li-Juan Zhang,Hai-Bo Yao
Ling Pei
Context: Borospherene (B₄₀), an all-boron fullerene analogue, exhibits Lewis acidity at its boron sites, while pyridine, a common organic ligand, acts as a Lewis base. Despite extensive research on B₄₀ interactions wi...
Theoretical investigation into molecular level encapsulation and active layer strategies with carbon dot integration for micro-sized photovoltaic cell [0.03%]
基于碳点分子包覆及活性层策略的微米级光伏电池理论研究
Azeez Ahamed,Piumantha Samaranayake,Lakshitha Madhushan et al.
Azeez Ahamed et al.
Context: This s tudy explores the potential of functionalized carbon dots (CDs) for integration into the encapsulation and active layers of micro-sized photovoltaic cells (PVCs), with a focus on applications in renewable ...
Study of the pericyclic [2π + 4π] nature of a set of cheletropic reactions: analysis of the electronic reaction mechanism through bond reactivity descriptors and the electronic bonding structure [0.03%]
一类夹心反应的peri-簇集[2π+4π]性质研究：通过键活性描述符及电子成键结构分析其电性反应机理
Jesús Sánchez-Márquez,Alejandro Morales-Bayuelo
Jesús Sánchez-Márquez
Context: Cheletropic reactions are a class of pericyclic transformations with significant importance in synthetic organic chemistry. Traditionally explained through orbital symmetry considerations under the Woodward-Hoffm...
First-principles investigation of 6H-SiC dominated by strong covalent bonding: electronic structure, mechanical properties and optical properties [0.03%]
基于强共价键的6H-SiC的第一性原理研究：电子结构、力学性能和光学性能
Jing-Yi Xia,Zheng-Tang Liu,Qi-Jun Liu
Jing-Yi Xia
Context: Silicon carbide (SiC), a third-generation semiconductor, is renowned for its wide bandgap, exceptional thermal conductivity and high breakdown field. The unique ABCACB stacking atomic arrangement of hexagonal SiC...
Structural, optical, dielectric, and quantum-chemical investigation of glycine phosphite nanocrystals for optoelectronic application [0.03%]
用于光电子学的甘氨酸亚磷酸纳米晶体的结构、光学、介电和量子化学研究
Raja Mohan O S,P Elaiyaraja,S Shanmuga Sundari et al.
Raja Mohan O S et al.
Glycine phosphite (NH₃CH₂COOH·H₂PO₃) nanocrystals were synthesized through slow evaporation solution growth and rigorously analyzed for their optical, dielectric, and structural characteristics. X-ray diffraction validated a monoclinic...
Hemangini Rohit,Hiteshi Tandon
Hemangini Rohit
As a development from Density Functional Theory, Conceptual Density Functional Theory (CDFT) has emerged as a valuable complementary approach in modern drug discovery. Both global and local chemical reactivity descriptors within the framewo...
Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax [0.03%]
关于3,4-双(3-硝基呋唑烷-4-基)偶氮基间苯二酚(DNTF)与微晶蜡分子间相互作用的量子化学研究
Jianfei Xu,Zhiwei Han,Yaning Li et al.
Jianfei Xu et al.
Context: Compatibility is a key factor restricting the engineering applications of 3,4-Bis(3-nitrofurazan-4-yl) furoxan (DNTF). To establish a scientific criterion for the compatibility of DNTF with other substances, this...
Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin [0.03%]
用于抑肽酶热变性的红外光谱的多尺度理论研究
Wei Xiang,Jianjie Xu,Jianbo Hu et al.
Wei Xiang et al.
Context: The stability of protein secondary structure is the basis for the realization of biological functions, and temperature induces conformational changes in proteins by disrupting the equilibrium of the internal hydr...
In silico identification of anticancer flavonoids as dengue virus replication inhibitors: a molecular docking and simulation approach [0.03%]
基于分子对接和模拟的体外抗肿瘤黄酮类化合物作为登革病毒复制抑制剂的鉴定
Soumendu Patra,Arindam Paul,Harshita Shand et al.
Soumendu Patra et al.
Context: Dengue, a mosquito-borne viral disease endemic to over 100 countries, poses a serious health risk to people living in tropical regions. The viral non-structural proteins NS3 (helicase) and NS5 (RNA-dependent RNA ...