Time-Resolved Study of Light-Induced Ground-State Proton Transfer from an Acidic Medium to 4‑Nitrophenolate [0.03%]
光诱导的从酸性介质到4-硝基苯酚盐的质子转移的飞秒时间分辨研究
Leandro Scorsin,René A Nome,Ricardo F Affeldt et al.
Leandro Scorsin et al.
This work investigates the transient laser-induced formation of 4-nitrophenolate in the ground electronic state and its subsequent proton transfer with acetic acid and water. Laser flash photolysis in the UV-vis region revealed the presence...
Zachariah D Levey,Benjamin A Laws,Christopher S Hansen et al.
Zachariah D Levey et al.
Jet-cooled excitation spectra of the phenalenyl radical are obtained using resonance enhanced multiphoton ionization. The excitation spectra reveal previously unobserved transitions, up to 17,000 cm-1 above the D1 origin, including transiti...
The Effect of Ceramide Ratio on the Membrane Curvature of Mimetic Models of Matrix Vesicles [0.03%]
鞘氨醇脂类比率对模拟基质囊泡膜弯曲度的影响
Diane C A Lima,Guilherme Volpe Bossa,Pietro Ciancaglini et al.
Diane C A Lima et al.
The lipid composition of membrane systems plays a critical role in regulating their structural dynamics and curvature, particularly in the biological context of matrix vesicles (MVs) formation during bone mineralization. Recent evidence sug...
Fingerprint of Droplet Shape and Vortex in the Line Shape at the Electronic Band Origin of Phthalocyanine in Superfluid Helium Droplets [0.03%]
超流体氦滴中酞菁分子电子能带起源处线形中的液滴形状和涡旋指纹痕迹
Rupert P M Jagode,Alexander Scrimgeour,Florian Schlaghaufer et al.
Rupert P M Jagode et al.
X-ray and XUV diffraction experiments have visualized both the outer shape and quantum vortices inside individual superfluid helium droplets. Both features are effective on the helium induced signature observed as the spectral shape and pos...
The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation [0.03%]
氢分子的电子结构：经典和量子计算教程练习
Vincent Graves,Christoph Sünderhauf,Nick S Blunt et al.
Vincent Graves et al.
In this educational paper, we will discuss calculations on the hydrogen molecule on both classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate potentia...
Improved Mechanical Stability and Proton Conductivity of Reinforced Membranes for Proton Exchange Membrane Fuel Cells (PEMFCs) [0.03%]
增强型质子交换膜燃料电池(PEMFCs)力学稳定性和质子电导率的研究
Jae-Hun Kim,Min Su Noh,Eun Jeong Shin et al.
Jae-Hun Kim et al.
As one of the electrochemical systems based on green chemistry, the fuel cell (FC) demonstrates strong sustainability in generating electricity without CO2 emissions. It operates primarily through the transportation of protons via a proton ...
A Transferable Force Field for Predicting Adsorption and Diffusion of Water in Cationic Zeolites with Coupled Cluster Accuracy [0.03%]
具有耦合簇精度的预测阳离子分子筛中水吸附和扩散的可转移力场
Salah Eddine Boulfelfel,Hanjun Fang,Alan S S Daou et al.
Salah Eddine Boulfelfel et al.
We present a transferable force field for water in proton-exchanged, alkali (Li, Na, K, Rb, and Cs) metal-exchanged, and alkaline-earth (Mg, Ca, Sr, and Ba) metal-exchanged zeolites. The fitting methodology is based on adsorbate-adsorbent i...
Improving the Description of Electronically Inelastic Scattering of Electrons by the Furan Molecule [0.03%]
改善电子与呋喃分子的非弹性散射的描述方法
Yan A C de Avó,Giseli M Moreira,Romarly F da Costa
Yan A C de Avó
We present elastic and electronically inelastic cross-sections for low-energy electron scattering (up to 30 eV) by the gas-phase furan molecule. The calculated cross sections were obtained using the Schwinger multichannel method implemented...
Understanding the Binding and Structures in Model Complexes of Polypeptides and Cofactors [0.03%]
肽类和辅因子模型复合物的相互作用及结构研究
Yinan Li,Kenny K Y Lun,Justin Kai-Chi Lau et al.
Yinan Li et al.
Competitive binding between metal cofactors and functional groups of polypeptides results in a diversity of structures and chemistries in metalloproteins. Herein, we examined elements of this competitive binding using [metal-(auxiliary liga...
Insights into Antiviral Candidates against Oropouche Virus: A Molecular Dynamics Study [0.03%]
针对Oropouche病毒抗病毒候选药物的研究：分子动力学模拟分析
Guilherme Colherinhas,Wesley B Cardoso
Guilherme Colherinhas
The Oropouche virus (OROV), an emerging arbovirus from the Peribunyaviridae family, represents a growing public health concern in Latin America, particularly due to its rapid urban spread and lack of specific treatments. In this study, we e...