Two-dimensional materials as emerging electrocatalysts for the HER, ORR, and OER: design strategies, challenges, and prospects in sustainable energy conversion [0.03%]
Shrish Nath Upadhyay,Himani Joshi,Naveen Sharma et al.
Shrish Nath Upadhyay et al.
Two-dimensional (2D) materials have emerged as a versatile platform for high-performance electrocatalysts in sustainable energy conversion and storage technologies, including fuel cells, water splitting, and metal-air batteries (MABs). The ...
Electro-wetting behavior of an imidazolium-based hydrophilic ionic liquid on a rough surface: a molecular dynamics study [0.03%]
Devargya Chakraborty,Sandip Khan
Devargya Chakraborty
In this work, we study the electro-wetting behavior of aqueous imidazolium-based ionic liquids (ILs) using classical molecular dynamics (MD) simulation, with a particular focus on 1-ethyl-3-methylimidazolium tetrafluoroborate ([EMIM][BF4]) ...
Probing the stability of exocyclic BN-doped fulvenes in ground state: 1-aminoboroles vs. 1-pyrroloboranes [0.03%]
Alvi Muhammad Rouf,Ahmad Raza Ashraf,Areej Fatima et al.
Alvi Muhammad Rouf et al.
BN-doping, i.e., replacing a nonpolar CC bond with the polar BN bond, in organic compounds imparts desirable properties, for instance, hydrogen storage and adsorption, and such compounds could be used as precursors to bigger compounds and...
Strong optical absorption in cubic RaMS3 chalcogenide perovskites for optoelectronic applications: a first-principles DFT study [0.03%]
Arafat Rahman,Alamgir Kabir,Md Harunur Rashid
Arafat Rahman
Chalcogenide perovskites exhibit tunable electronic and optical properties arising from chalcogen-based bonding and versatile cation chemistry. While substantial progress has been achieved for orthorhombic chalcogenide perovskites, the cubi...
Tailored mesoporous carbons for high-stability supercapacitors with optimized ion transport [0.03%]
用于优化离子输运的高性能超级电容器的有序介孔碳材料
Tomás Roccolano-Lindberg,Leila M Saleh Medina,María Ana Castro et al.
Tomás Roccolano-Lindberg et al.
Mesoporous carbons with hierarchical porous architectures were synthesized via the carbonization of resorcinol-formaldehyde resins using mesoporous silica templates of varying pore sizes. The resulting carbon materials were extensively char...
Improving robustness of fifth-rung functionals with linearized ladder correlation [0.03%]
具备线性梯级相关性的第五等级泛函的改进研究
Ella R Ransford,Kevin Carter-Fenk
Ella R Ransford
Strong electron correlation effects due to multiconfigurational character remain a consistent challenge for modern density functional theory (DFT). Despite their prominent position atop Jacob's Ladder at rung 5, double-hybrid functionals ar...
A first-principles investigation of bio-ion-induced magnetic modulation in defect-engineered Janus WSSe monolayers: toward quantum neuromorphic health sensing for brain-inspired diagnostics [0.03%]
基于缺陷工程的Janus二硒化钨单层中生物离子诱导的磁调制的第一性原理研究：面向脑启发诊断的量子神经形态健康传感
Srijita Chakraborty,Mamindla Ramesh,Manish K Niranjan
Srijita Chakraborty
The emulation of synaptic functionality using two-dimensional (2D) quantum materials offers a promising route toward non-invasive, brain-inspired diagnostic technologies. In this work, we employ first-principles density functional theory (D...
Revisiting the gauche oxygen effect in -[OCH2-CHRO]- (R = H/CH3): experimental reassessment and the origin of conformational stability [0.03%]
重新审视-[OCH2-CHRO]-(R=H/CH3)中的反式氧效应：实验再评估及构象稳定性的起源
Ken Tasaki
Ken Tasaki
The conformational preference around the C-C bond in alkylene diether systems expressed as OCH2-CHRO (R = H or CH3) is central to the interpretation of poly(alkylene oxide) chain statistics and NMR conformational analyses. However, NMR stud...
On the D2/H2 adsorption selectivity of sodium decorated polycyclic aromatic hydrocarbons. I. Accurate modeling approaches and low pressure selectivity [0.03%]
关于石墨烯边缘吸附选择性的钠装饰多环芳香烃研究。I. 准确的建模方法和低压选择性
Massimo Mella,Esther García-Arroyo,Marta I Hernández et al.
Massimo Mella et al.
In the search for an economical approach to separate deuterium and protium isotopes, we have theoretically investigated the equilibrium adsorption of these diatoms onto Na-decorated polycyclic aromatic hydrocarbons: protonated coronene and,...
Relativistic DFT-NMR of 19F in tantalum(V) and niobium(V) fluorohalides [0.03%]
Ta(V)和Nb(V)氟卤化物中~(19)F的相对论性DFT-NMR计算
Giacomo Saielli
Giacomo Saielli
The 19F NMR chemical shift in tantalum(V) and niobium(V) fluorohalides of general formula MFnXmYl- (M = Ta, Nb; X, Y = Cl, Br; n + m + l = 6, n ≥ 1) is investigated by means of relativistic DFT calculations. A systematic benchmark of 21 co...