Insights Into the Nature of Bifurcated Intermolecular Hydrogen-Bonds in Symmetrical Complexes of 1,8-Naphthyridine-4,5(1H,8H)-Dione With Small Molecules (H2O, H2S, Furan, Thiofuran, and Pyridine) [0.03%]
关于1,8-萘啶-4,5(1H,8H)-二酮与小分子(H2O,H2S,糠醛,噻吩和吡啶)对称配合物中分叉型相互作用氢键本质的洞察
Bijan K Paul
Bijan K Paul
We present a quantum chemical investigation into the nature of bifurcated intermolecular hydrogen-bonds (HBs) in symmetrical complexes of 1,8-naphthyridine-4,5(1H,8H)-dione (ND) with small molecules (ND:H2O, ND:H2S, ND:Furan, ND:Thiofuran, ...
Expansion of the Metal-Involving Noncovalent Interaction Repertoire: The Case of Pd(II) and Pt(II) Triel Bonding [0.03%]
金属参与的非共价相互作用体系的扩展：Pd(II)和Pt(II)与主族元素的键合现象研究
Rosa M Gomila,Antonio Frontera
Rosa M Gomila
Supramolecular chemistry has traditionally focused on noncovalent interactions where p-block elements act as electron acceptors via σ-hole or π-hole regions. While late transition metals in square planar geometries are typically viewed as...
Metal-NO2 Anchored Graphene Single-Atom Catalysts for Hydrogen Evolution Reaction: A Density Functional Theory Study [0.03%]
用于析氢反应的金属-NO2键合单原子催化剂的理论研究
Zama Jan,Hongzheng Yi,Haleem Ud Din et al.
Zama Jan et al.
The development of novel earth-abundant, low-cost electrocatalysts to efficiently drive the hydrogen evolution reaction (HER) is a key challenge for clean energy solutions. Using density functional theory (DFT), we systematically explored t...
Influence of Magnetic Field and Solvent Environment on Laser-Ablated Ag and Cu-Based Nanoparticles: Optical and Thermal Correlations [0.03%]
磁场和溶剂环境对激光剥蚀制备的银铜基纳米粒子光学及热学性质的影响关系研究
Ammar M Ahmed,M Jawad Taha,Mohd Mahadi Halim
Ammar M Ahmed
The influence of magnetic field (0.25 T) on the structural, optical, and thermal properties of Ag and Cu-based nanoparticles (NPs) synthesized by pulsed laser ablation in liquid (PLAL) was investigated in two solvent environments: deionized...
Beyond Conventional Catalyst Design: A Perspective on the Inverse Catalyst Strategy in Ammonia Synthesis and Decomposition [0.03%]
超越传统催化剂设计：逆向催化剂设计策略在氨合成与分解中的展望
Hubert Ronduda,Magdalena Zybert
Hubert Ronduda
The development of heterogeneous catalysts for industrial reactions, such as ammonia synthesis and decomposition, is approaching the limits set by conventional design strategies that primarily aim to improve metal dispersion. In kinetically...
Shubham Kumar,Manash Pratim Sarmah,Manabedra Sarma
Shubham Kumar
The 5-halouracils are an important class of compounds with potential applications as antiviral agents, antitumor agents, and radiosensitizers. In this study, we investigated electron attachment to uracil (U) and 5-halouracil (5-XU) in the g...
A Short Review on the Electron Transfer at the Interface Metal/Semiconductor During Hydrogen Ions Reduction to H2 Under Photoirradiation [0.03%]
光照射下金属/半导体界面氢离子还原生成氢气的电子转移研究进展综述
Hicham Idriss
Hicham Idriss
Electron transfer at metal/oxide interfaces is central to photocatalytic hydrogen formation, yet direct mechanistic studies remain limited by the complexity of practical photocatalysts. This review summarizes experimental evidence for charg...
Spectroscopic Investigation of the In Vivo Light-Dependent Photodynamics of the Marine Diatom Phaeodactylum tricornutum [0.03%]
海藻石莼属三角褐鞭藻门甲藻体内光照依赖光动力学的分光镜研究
Constantinos Varotsis,Charalambos Tselios,Charalambos Andreou et al.
Constantinos Varotsis et al.
Marine diatoms are responsible for fixing CO2 into organic carbon and contribute to the regulation of global climate. The conversion of solar energy into chemical energy is catalyzed by photosystem I (PSI) and photosystem II (PSII), located...
Atomistic Insights into the Thermal Decomposition and Runaway Mechanism of Peroxypropionic Acid [0.03%]
过氧丙酸的热分解及爆燃机制的原子层面研究
Xi Fan,Yun-Feng Zhu,Hong-Yu Wang et al.
Xi Fan et al.
Thermal runaway of organic peroxides in chemical production poses a persistent and severe challenge in the field of energy and safety. The ambiguous decomposition mechanism of peroxypropionic acid (PPA), a typical and unstable peroxide, hin...
Hydrazine Adsorption on Hexagonal Ice (0001): First-Principles Investigations on Stability, Dynamics, and Chirality Changes [0.03%]
六方冰（0001）面上肼的吸附：稳定性和手性变化的第一性原理研究
Pawel Rodziewicz,Marta Polanska,Bernd Meyer
Pawel Rodziewicz
Hydrazine is a highly hazardous chemical and can be present in the atmosphere due to its usage in rocket fuels and propellant mixtures. Ice particles, present in polar stratospheric clouds, are common components of the natural atmosphere an...