Computational Screening of First-Row Transition-Metal Based Alloy Catalysts-Ligand Induced N2 Reduction Reaction Selectivity [0.03%]
第一行过渡金属基合金催化剂的计算筛选研究-配体诱导的N₂还原反应选择性
Arunendu Das,Shyama Charan Mandal,Akhil S Nair et al.
Arunendu Das et al.
Large-scale ammonia production through sustainable strategies from naturally abundant N2 under ambient conditions represents a major challenge from a future perspective. Ammonia is one of the promising carbon-free alternative energy carrier...
Computational Insight into TM-N x Embedded Graphene Bifunctional Electrocatalysts for Oxygen Evolution and Reduction Reactions [0.03%]
计算研究嵌入式TM-N x掺杂石墨烯双功能电催化剂用于析氧和减氧反应
Supriti Dutta,Paramita Banerjee,Swapan K Pati
Supriti Dutta
Due to the energy crisis, development of bifunctional electrocatalysts for both oxygen evolution and reduction reactions is highly demanding. In this study, we have systematically investigated the bifunctional activity of metal (Co/Rh/Ir) a...
Analysis of the Passage Times for Unfolding/Folding of the Adenine Riboswitch Aptamer [0.03%]
腺嘌呤核糖开关的解折叠/折叠过程分析
Shivangi Sharma,Vishal Singh,Parbati Biswas
Shivangi Sharma
The conformational transitions of the adenosine deaminase A-riboswitch aptamer both with and without ligand binding are investigated within the tenets of the generalized Langevin equation in a complex viscoelastic cellular environment. Stee...
Photoelectrochemical Behavior of WO3 in an Aqueous Methanesulfonic Acid Electrolyte [0.03%]
甲磺酸水溶液中WO3的光解水性能研究
Katarzyna Jakubow-Piotrowska,Dominik Kurzydlowski,Piotr Wrobel et al.
Katarzyna Jakubow-Piotrowska et al.
N-type semiconducting WO3 is widely investigated as a photoanode operating in water and seawater splitting devices. Because of the propensity of WO3 to favor photo-oxidation of acidic electrolyte anions and, in parallel, the formation on th...
Equilibrium Thermodynamics of the Dimers and Trimers of H2 and D2 and Their Heterodimer (H2)(D2) [0.03%]
氢分子和氘分子二聚体及三聚体的热力学平衡及其异二聚体(H2)(D2)
Arthur M Halpern
Arthur M Halpern
The equilibrium thermochemical properties of the dimers and trimers of H2 and D2 are obtained from the equations of state (EOSs) of normal H2 and D2. The standard dimer and trimer equilibrium constants K D o and K T o and ΔH D, T o and ΔS...
Giving Proper CRediT: The Modern Minefield of Scientific Publishing, Career Advancement, and Interdisciplinary Science [0.03%]
正确给予CRediT：科学出版、职业发展和跨学科研究中的现代雷区
Gemma C Solomon,Jin Zhong Zhang,Tanja Cuk et al.
Gemma C Solomon et al.
Substituent Control of σ-Interference Effects in the Transmission of Saturated Molecules [0.03%]
取代基对饱和分子传输过程中σ-干涉效应的调控作用研究
Marc H Garner,Mads Koerstz,Jan H Jensen et al.
Marc H Garner et al.
The single-molecule conductance of saturated molecules can potentially be fully suppressed by destructive quantum interference in their σ-system. However, only few molecules with σ-interference have been identified, and the structure-prop...
Narayan Pradhan
Narayan Pradhan
Lead halide perovskite nanocrystals with different halide ions can lead to color-tunable emissions in visible window with near-unity photoluminescence quantum yields. Extensive research has been carried out for optimizing the synthesis of t...
Localized π Surface States on 2D Molybdenum Disulfide from Carbene-Functionalization as a Qubit Design Strategy [0.03%]
通过碳烯官能化在二维二硫化钼上形成局域化π轨道表面态作为量子比特设计策略
Leighton O Jones,Tumpa Sadhukhan,George C Schatz
Leighton O Jones
Surface chemistry is increasingly important for a number of applications, from catalysis to molecular qubits. For the qubit application, it is imperative that the energy levels of surface species involved in the process of interest are ener...
Probing the Physicochemical Behavior of Variously Doped Li4Ti5O12 Nanoflowers [0.03%]
可调节锂离子存储性能的钛酸锂纳米花物理化学行为探究
Kenna L Salvatore,Mallory N Vila,Genesis Renderos et al.
Kenna L Salvatore et al.
This study thoroughly investigated the synthesis of not only 4 triply-doped metal oxides but also 5 singly-doped analogues of Li4Ti5O12 for electrochemical applications. In terms of synthetic novelty, the triply-doped materials were fabrica...