Sustainable nanocomposite coatings for the protection of historic building surfaces: molecular simulation [0.03%]
用于历史建筑表面保护的可持续纳米复合涂层：分子模拟
Jianjing Li
Jianjing Li
Context: The advancement of novel anti-corrosion coatings is essential for the preservation and maintenance of stone materials in heritage structures. This research investigates the synergistic effects of graphene and pol...
An investigation of fucoidan as a potential inhibitor against DENV/NS3 proteases through molecular dynamics simulations and DFT studies [0.03%]
基于分子动力学模拟和DFT研究的海藻糖醛酸抑制登革病毒/NS3蛋白酶潜力的研究探索
Swaminathan Ramalingam,Anuradha Venkatraman,Sankar Muthumanickam et al.
Swaminathan Ramalingam et al.
Introduction: Dengue virus (DENV) is a mosquito-borne disease that spreads in the tropics and subtropics mainly by the Aedes aegypti mosquito, infecting more than 100 million people every year and causing copious deaths e...
Kinetics of hydrogen migration and string of conformation transformation for pyruvic acid dimer under external electric field [0.03%]
外电场下丙酮酸二聚体氢迁移的动力学及构象转变路径研究
Rui-Zhi Feng,Xiao-Jiang Li,Ai-Chuan Liu et al.
Rui-Zhi Feng et al.
Context: To reveal the biochemical mechanism of pyruvic acid under the bioelectric currents, the effect of the external electric field on the intermolecular double-proton cooperativity migration was investigated for the d...
Hydrogen adsorption characteristics of metal and halogen intercalated graphite: a density functional theory study [0.03%]
金属和卤素插层石墨的氢吸附特性：基于密度泛函理论的研究
Zhitong Xu,Hao Chen,Siqi Yang et al.
Zhitong Xu et al.
Context: While most studies on graphite intercalation compounds (GICs) as hydrogen storage materials use molecular dynamics and first principles approaches, few focus on the detailed hydrogen adsorption characteristics of...
Highly efficient lanthanum- and actinium-doped B6/B8 complexes as single-atom catalysts toward superior hydrogen evolution reaction: a DFT perspective [0.03%]
高性能掺杂镧和锕的B6/B8复合物作为单原子催化剂用于更好的氢演化反应：一种DFT视角
Naveen Kosar,Tariq Mahmood,Abdulaziz A Al-Saadi et al.
Naveen Kosar et al.
Context: Rapid escalating energy demand and the significant environmental impact of conventional energy sources has intensified the search for sustainable alternatives. Hydrogen evolution reaction (HER) stands out as a pr...
Performance characterization of surface-coated ultrafine hexanitrostilbene-IV by experiment and simulation [0.03%]
实验与模拟联合表征表面包覆的超细四硝基茋性能
Ya-Fang Chen,Jian-Sen Mao,Bao-Guo Wang et al.
Ya-Fang Chen et al.
Context: Hexanitrostilbene (HNS) is an explosive characterized by low mechanical sensitivity, high thermal stability, and excellent physicochemical and radiation resistance. It is widely used in both military and civilian...
Strain regulation of the optoelectronic characteristics of arsenene/PtSeS heterostructure: promoting smart diagnosis [0.03%]
应变调控砷烯/PtSeS异质结的光电子特性：促进智能诊疗
Lisha Lin,Jing Li
Lisha Lin
Context: The advancement of novel sensing materials significantly enhances the precision of early disease diagnosis and treatment. This study focuses on the fabrication of nano-sensing materials, specifically Janus arsene...
Using spin-orbit DFT module (SODFT) in indium compounds: enthalpies of formation and bond dissociation [0.03%]
利用自旋轨道DFT模块(SODFT)研究铟化合物的形成焓和键解离能
Cleuton de Souza Silva
Cleuton de Souza Silva
Context: The indium compounds were investigated both with and without spin-orbit correction, which highlighted the importance of this correction for indium compounds. The methods used in this work showed good results for ...
Detailed investigation of the spectroscopic features of nicardipine hydrochloride using experimental and quantum chemical methods [0.03%]
实验和量子化学方法结合详细研究硝地平盐酸盐的光谱特征
Sumeyra Can,Mehmet Cinar,Ozlem Baris
Sumeyra Can
Context: The structural and spectroscopic properties of drug groups can be determined using spectroscopic techniques and quantum chemical calculations. In this study, the structural and spectroscopic properties of nicardi...
New considerations on the first steps for the conversion of chloromethane to olefins from a DFT perspective [0.03%]
从DFT角度对氯甲烷制烯烃转化第一步的新思考
Anibal Sierraalta,Rafael Añez,David S Coll
Anibal Sierraalta
Context: This work investigates the initial stages of the reaction in the conversion of chloromethane to light olefins (CMTO) on NaZSM-5 zeolite. Density functional theory (DFT) calculations indicate that the overall reac...