Sparse Gaussian Process Regression-Based Machine Learned First-Principles Force-Fields for Saturated, Olefinic, and Aromatic Hydrocarbons [0.03%]
基于高斯过程回归的机器学习第一性原理力场在饱和、烯烃和芳烃中的应用
Miran Ha,Amir Hajibabaei,Saeed Pourasad et al.
Miran Ha et al.
Universal machine learning (ML) interatomic potentials (IAPs) for saturated, olefinic, and aromatic hydrocarbons are generated by using the Sparse Gaussian process regression algorithm. The universal potentials are obtained by combining the...
Ethanol and Water Adsorption in Conventional and Hierarchical All-Silica MFI Zeolites [0.03%]
常规全硅MFI分子筛和分层全硅MFI分子筛中乙醇和水的吸附行为
Swagata Pahari,Matheus Dorneles de Mello,Mansi S Shah et al.
Swagata Pahari et al.
Hierarchical zeolites containing both micro- ( 700 g L-1), the SPP material becomes selective for water over ethanol. © 2021 The Authors. Published by A...
Gemma C Solomon,Jin Zhong Zhang,Tanja Cuk
Gemma C Solomon
Na Diffusion in Hard Carbon Studied with Positive Muon Spin Rotation and Relaxation [0.03%]
利用正μ子自旋谱学研究硬碳材料中的钠离子扩散问题
Kazuki Ohishi,Daisuke Igarashi,Ryoichi Tatara et al.
Kazuki Ohishi et al.
The diffusive nature of Na+ in Na-inserted hard carbon (C x Na), which is the most common anode material for a Na-ion battery, was studied with a positive muon spin rotation and relaxation (μ+SR) technique in transverse, zero, and longitud...
Model of the Thermoelectric Properties of Anisotropic Organic Semiconductors [0.03%]
各向异性有机半导体的热电性质模型
S Ihnatsenka
S Ihnatsenka
A model of charge hopping transport that accounts for anisotropy of localized states and Coulomb interaction between charges is proposed. For the anisotropic localized states, the degree of orientation relates exponentially to the ratio of ...
Binding Energy and Free Energy of Calcium Ion to Calmodulin EF-Hands with the Drude Polarizable Force Field [0.03%]
Drude极化力场下钙离子与钙调素EF-hand的结合自由能及约束能量研究
Qiaozhu Tan,Ye Ding,Zongyang Qiu et al.
Qiaozhu Tan et al.
Calcium ions are important messenger molecules in cells, which bind calcium-binding proteins to trigger many biochemical processes. We constructed four model systems, each containing one EF-hand loop of calmodulin with one calcium ion bound...
Extremely Fast Interfacial Li Ion Dynamics in Crystalline LiTFSI Combined with EMIM-TFSI [0.03%]
结晶LiTFSI与EMIM-TFSI结合的极快界面锂离子动力学现象
Bernhard Stanje,H Martin R Wilkening
Bernhard Stanje
Materials providing fast transport pathways for ionic charge carriers are at the heart of future all-solid state batteries that completely rely on sustainable, nonflammable solid electrolytes. The mobile ions in fast ion conductors may take...
A Bipolar CdS/Pd Photocatalytic Membrane for Selective Segregation of Reduction and Oxidation Processes [0.03%]
一种用于选择性分离氧化还原过程的双极性CdS/Pd光催化膜
Federica Costantino,Luca Gavioli,Prashant V Kamat
Federica Costantino
A photocatalytically active bipolar membrane consisting of a CdS photocatalyst and Pd electrocatalyst has been constructed to carry out environmentally relevant oxidation and reduction processes. The ion exchange property of a bipolar membr...
Comparing Isoelectronic, Quadruple-Bonded Metalloporphyrin and Metallocorrole Dimers: Scalar-Relativistic DFT Calculations Predict a >1 eV Range for Ionization Potential and Electron Affinity [0.03%]
等电子的、含有四重键的金属卟啉和金属科来 Role 二聚体：标量相对论的密度泛函计算预测离子化势能和电子亲和力大于1eV
Jeanet Conradie,Hugo Vazquez-Lima,Abraham B Alemayehu et al.
Jeanet Conradie et al.
A scalar-relativistic DFT study of isoelectronic, quadruple-bonded Group 6 metalloporphyrins (M = Mo, W) and Group 7 metallocorroles (M = Tc, Re) has uncovered dramatic differences in ionization potential (IP) and electron affinity (EA) amo...
Estimating the Single-Element Concentration of Intercalated Insulators for the Emergence of Superconductivity [0.03%]
层间插入绝缘体单元素浓度的估计以实现超导性出现
Shermane M Benjamin
Shermane M Benjamin
To predict whether a compound will superconduct and to predict its transition temperature T c prior to measurement have always been desires of the materials science community. Matthias was first to report the necessary conditions for the oc...