Chemical and Structural Segregation in Quaternary Ni-Cu-Fe-Co Nanoparticles: Atomistic Simulation and Experiment [0.03%]
四元Ni-Cu-Fe-Co纳米颗粒中的化学和结构分异：原子模拟与实验研究
Andrey Yu Kolosov,Nikita Nepsha,Denis Sokolov et al.
Andrey Yu Kolosov et al.
A comprehensive study of quaternary Ni-Cu-Fe-Co nanoparticles with sizes ranging from 2,000 to 10,000 atoms (≈10-30 nm) was carried out by combining solution combustion synthesis, X-ray diffraction (XRD), transmission electron microscopy (...
π-π Stacking Determines the Selectivity of Unnatural DNA Base Pairs Even without Polymerase [0.03%]
聚合酶缺失时π-π堆积作用决定人工DNA碱基配对的选择性
Zahra Noori,Andreu Bermejo,Josep Maria Bofill et al.
Zahra Noori et al.
Expanding the genetic alphabet requires a mechanistic understanding of how synthetic bases are faithfully replicated alongside natural DNA. We present a quantum chemical study reproducing the experimentally observed single-nucleotide incorp...
Nanoscale and Element-Specific Lattice Temperature Measurements Using Core-Loss Electron Energy-Loss Spectroscopy [0.03%]
基于核心损耗电子能量损失谱的纳米级和元素特异性晶格温度测量技术
Levi D Palmer,Wonseok Lee,Daniel B Durham et al.
Levi D Palmer et al.
Measuring nanoscale local temperatures, particularly in vertically integrated and multicomponent systems, remains challenging. Spectroscopic techniques like X-ray absorption and core-loss electron energy-loss spectroscopy (EELS) are sensiti...
Molecular Mechanisms of Gain-of-Function Mutations in λ Cro Revealed by Molecular Dynamics Simulations [0.03%]
分子动力学模拟揭示λ Cro蛋白功能获得性突变的分子机制
Ryan Hebert,Alexander Perez,Jeff Wereszczynski
Ryan Hebert
Transcription factors regulate gene expression by coordinating complex networks in organisms ranging from bacteriophages to humans. Bacteriophage λ Cro is a 66-residue repressor that binds DNA as a dimer to block transcription. Because of ...
Relaxation Dynamics in Dihydroxychalcones: Insights from Ultrafast Spectroscopy and Quantum Computations [0.03%]
二羟基查耳酮中的弛豫动力学：飞秒光谱和量子化学计算分析
Simin Roshan,Michael Hymas,Matthieu M Mention et al.
Simin Roshan et al.
Chalcones present a potentially promising form of natural photoprotection for inclusion in sunscreen formulations. Here, using femtosecond transient electronic absorption spectroscopy and high-level quantum computations, we explore the diff...
Spin-Dependent Terms of the Breit-Pauli Hamiltonian Evaluated with an Explicitly Correlated Gaussian Basis Set for Molecular Computations [0.03%]
自旋相关的Breit-Pauli哈密顿量的计算和显式关联高斯基函数在分子计算中的应用
Péter Jeszenszki,Péter Hollósy,Ádám Margócsy et al.
Péter Jeszenszki et al.
This work collects the spin-dependent leading-order relativistic and quantum-electrodynamical corrections for the electronic structure of atoms and molecules within the nonrelativistic quantum electrodynamics framework. We report the comput...
Sensitized Photo-Oxidation of Anserine and Carnosine: Laser Flash Photolysis and CIDNP Study [0.03%]
安色醇和卡尼丁的光氧化灵敏化：激光瞬态吸收光谱及交叉极化动态核磁共振研究
Olga B Morozova,Natalya N Fishman,Yuliya S Zhuravleva et al.
Olga B Morozova et al.
Photoinduced oxidation of anserine and carnosine by triplet 3,3',4,4'-tetracarboxy benzophenone (TCBP) has been investigated in aqueous solution using time-resolved laser flash photolysis and chemically induced dynamic nuclear polarization ...
Unraveling the Conformational and Electronic Landscape of 3‑Pyridinecarboxaldehyde: A Spectroscopic Journey through Conformer-Specific Ionization [0.03%]
解开3-吡啶甲醛构象和电子景观的奥秘——一次通过特定构象离子化进行光谱研究的旅程
Sung Man Park,Hyojung Kim,Chan Ho Kwon
Sung Man Park
3-Pyridinecarboxaldehyde (3-PCA) is a versatile building block, but its conformational and ionization behavior remains underexplored. Using high-resolution IR-resonant vacuum ultraviolet mass-analyzed threshold ionization spectroscopy and F...
Molecular Dynamics Study of Functionalized Gold Nanoparticles: Structural and Aggregation Behavior under Varying Ionic Strength [0.03%]
功能化金纳米粒子分子动力学研究：不同离子强度下的结构和聚集行为
Esequias Coelho,Douglas Xavier de Andrade,Agnaldo Rosa de Almeida et al.
Esequias Coelho et al.
This study employed classical molecular dynamics simulations to explore the interactions between functionalized gold nanoparticles (AuNPs) and monovalent ions in aqueous environments. Two AuNP models were analyzed: type I, positively charge...
Select Configurational Dynamics in Ethanolamine Ammonia-Lyase Radical Enzyme Catalysis [0.03%]
乙醇胺氨酶自由基催化中的构象动力学选择性
Wei Li,Andrew M Stewart,Kurt Warncke
Wei Li
Contributions of protein and coupled solvent configurational fluctuations to the molecular mechanism of enzyme catalysis are addressed in the adenosylcobalamin (coenzyme B12)-dependent ethanolamine ammonia-lyase (EAL) enzyme from Salmonella...