Active space selection with self-healing diffusion Monte Carlo algorithms for periodic solids [0.03%]
用于周期性固体的主动空间选择自愈扩散蒙特卡罗算法
Nicole Spanedda,Jaron T Krogel,Fernando A Reboredo
Nicole Spanedda
Multideterminant Diffusion Monte Carlo (DMC) displays improved accuracy over single determinant DMC. Self-Healing Diffusion Monte Carlo (SHDMC) is a DMC based method that iteratively improves a multideterminant trial wavefunction. Although ...
Methylation-controlled photophysical tuning in isolated acridine cations revealed by cryogenic fluorescence spectroscopy and TD-DFT [0.03%]
低温荧光光谱和TD-DFT研究甲基化对吖啶阳离子单个分子光物理性质调控的影响
Franco Leonardo Molina,Kaja Bangsgaard Johansen,Iden Djavani-Tabrizi et al.
Franco Leonardo Molina et al.
Acridine derivatives, such as proflavine, acriflavine, and acridine orange, have been used extensively in biology and biomedicine as fluorescent probes by forming DNA-intercalating complexes. This approach benefits from a comprehensive unde...
Chenghao Han,Yanli Sun,Xiaoyan Sun et al.
Chenghao Han et al.
Using video microscopy, we experimentally investigate how a periodic potential landscape influences the dynamics of colloidal monolayers. The potential is generated by a layer of densely packed particles immobilized on the substrate, creati...
The effect of van der Waals interaction on the microstructure of EPD deposits: A simulation study [0.03%]
范德华力对EPD沉积微结构的影响：一种模拟方法研究
Rémi Martin,Sandrine Duluard,Céline Merlet
Rémi Martin
Electrophoretic deposition is a method of choice for generating coatings thanks to its ease of implementation and its ability to produce coatings of relatively large thicknesses in a single-step process. While this process also benefits fro...
Activity enhances transport while competing interactions preserve structure in colloidal microphase formers [0.03%]
活动增强传输而竞争相互作用则保留胶体微相形成物的结构
Horacio Serna,José Martín-Roca,Ariel G Meyra et al.
Horacio Serna et al.
Colloidal models with short-range attraction and long range repulsion (SALR) have been extensively studied using theoretical and simulations methods due to their rich and universal equilibrium phase behavior. Using Brownian dynamics simulat...
Analysis of a non-LTE hypersonic spectrum of ethylene between 5880 and 6200 cm-1 [0.03%]
5880至6200cm-1波数范围内乙烯非局部热力学平衡高超声速光谱分析
Solène Perot,Julien Lecomte,Nicolas Suas-David et al.
Solène Perot et al.
Hydrocarbons are partly responsible for the opacity of warm Jupiters' atmospheres in the infrared. Laboratory high-resolution spectroscopic data, including hot band rovibrational transitions, are crucial to model and interpret telescope obs...
Single-molecule surface-enhanced Raman scattering: From exceptional sensitivity to reliable interpretation [0.03%]
单分子表面增强拉曼散射：从超高灵敏度到可靠解析
Sylwester Gawinkowski
Sylwester Gawinkowski
Single-molecule surface-enhanced Raman scattering (SM-SERS) should no longer be judged mainly by whether it can detect Raman signals from individual molecules but by what conclusions those signals can support under heterogeneous local condi...
Zhong-Can Ou-Yang,Tao Xu
Zhong-Can Ou-Yang
Biomembranes, which are primarily composed of lipid bilayers, are not merely passive barriers, but dynamic, complex materials whose shapes are governed by the principles of soft-matter physics. This review examines the shape problem in biom...
Temperature-dependent growth and orientation selection of ice on Au(111) [0.03%]
温度依赖的Au(111)表面冰层生长及取向选择性研究
Hiroyuki Koshida,Kota Iwata,Yoshiaki Sugimoto et al.
Hiroyuki Koshida et al.
Although the structures of solid water on surfaces have been extensively studied, the role of deposition temperature in determining growth morphology and in-plane orientation remains unclear. In this study, we examine ice growth on Au(111) ...
Projected-interacting full configuration interaction plus regularized perturbation theory: DFT-inspired wavefunction theory for huge active spaces [0.03%]
投影相互作用完全配置互动理论加上正则微扰理论：启发于密度泛函理论的大活性空间波函数理论
Benjamin G Janesko
Benjamin G Janesko
The computational design of molecular quantum devices requires methods that capture "the quantum and the chemistry," approaching chemical accuracy for large numbers of entangled and/or strongly correlated electrons. Projected-interacting fu...