Nonlocal plasmon-exciton hybridization in moiré-twisted van der Waals lattices [0.03%]
莫尔扭曲范德瓦尔斯晶格中的非局域等离激元- exciton 杂化现象
Junais Habeeb Mokkath
Junais Habeeb Mokkath
Moiré-twisted van der Waals heterostructures offer a versatile platform for studying collective electronic and optical excitations arising from long-wavelength superlattice potentials. While continuum moiré Hamiltonians, dielectric-matrix...
Insights into phonons and spin-lattice relaxation in copper(II) and vanadyl(IV) porphyrin metal-organic frameworks from density functional theory [0.03%]
密度泛函理论研究金属有机框架化合物中铜(II)和钒(iv)卟啉的声子及自旋-晶格弛豫特性
Yukina Suzuki,Nina Strasser,Ryota Sakamoto et al.
Yukina Suzuki et al.
Employing metal-organic frameworks (MOFs) has been shown to be an effective strategy for extending spin-lattice relaxation times (T1) by modifying the vibrational properties of molecular spin qubits. Although a previous study employed terah...
Signal propagation in LOV-based multidomain proteins: time-resolved infrared spectroscopy reveals the complete photocycle of YF1 and PAL [0.03%]
基于LOV结构域的多结构城蛋白质中的信号传导：时间分辨红外光谱揭示YF1和PAL的完整光周期
Raoul E Herzog,Philipp Janke,Paul M Fischer et al.
Raoul E Herzog et al.
Light-oxygen-voltage (LOV) domain proteins represent a versatile class of photoreceptors capable of regulating a wide range of light-dependent biological functions. While a lot of studies have focused on the photochemistry of LOV domains, t...
Limitations of quantum hardware for molecular energy estimation using VQE [0.03%]
用于分子能量估计的变分量子本征求解器（VQE）在量子硬件上的局限性
Abel Carreras,Román Orús,David Casanova
Abel Carreras
Variational quantum eigensolvers (VQEs) are among the most promising quantum algorithms for solving electronic structure problems in quantum chemistry, particularly during the noisy intermediate-scale quantum (NISQ) era. In this study, we i...
Insight into the temperature-dependent lattice thermal properties of CeO2 stabilized ZrO2 by machine learning force fields [0.03%]
基于机器学习势函数的CeO2稳定ZrO2晶格热物性的温度依赖性研究
Linpo Yang,Jia Wei,Yinglin Song
Linpo Yang
The lattice thermal conductivity (LTC) and related properties of the ZrO2-CeO2 system are critically important for industrial applications, particularly in thermal protection. However, elucidating the complex atomic-scale processes governin...
Interaction of gaseous nitric acid and water on thiol-based molecular overlayers on C70 [0.03%]
巯基分子单层膜修饰的C70表面气相HNO3和水的吸附行为研究
J U Gallardo-Zazueta,S Meza-Aguilar,F C Delgado-Nieblas et al.
J U Gallardo-Zazueta et al.
We present a theoretical investigation of the stability and interactions of nitric acid and water on molecular overlayers formed by alkanethiols adsorbed on C70. Density functional theory calculations reveal that nitric acid is efficiently ...
Shabeena Jegamohan,Maziar Jafari,Frédérique Bérubé et al.
Shabeena Jegamohan et al.
Proteins and peptides spontaneously assemble into various structured supramolecular entities that perform vital physiological functions. In pathology and biopharmaceutics, protein assemblies can form cytotoxic oligomers or protofibrils. Mos...
Computational insights into the structural and electronic properties of first-row transition metal-doped In2O3 systems [0.03%]
第一过渡系金属掺杂铟氧系统的结构和电子性质的计算研究
Ling Meng,Francesc Viñes,Francesc Illas
Ling Meng
Indium oxide (In2O3) has emerged as a promising catalyst for CO2-to-methanol conversion, although its efficiency is limited by poor H2 activation. Inspired by recent findings that economical Co-doping enhances the catalytic performance of I...
The role of neptunium oxidation states and coordination in shaping XANES spectra at the Np L3 absorption edge [0.03%]
镎不同氧化态及配位构型对L3边X射线吸收精细结构光谱的影响机制研究
Daniil Novichkov,Tatiana Poliakova,Alexander Fedoseev et al.
Daniil Novichkov et al.
This paper presents the results of a comprehensive study of neptunium oxides in oxidation states +4 to +7 using X-ray absorption near-edge spectroscopy (XANES) and theoretical modeling. Based on laboratory measurements of the L3-edge absorp...
Chain collapse and dynamics of inhomogeneities in aqueous solutions of poly(N-isopropylacrylamide) and its block copolymers with polyethylene glycol [0.03%]
聚N-异丙基丙烯酰胺及其与聚乙二醇的嵌段共聚物的水溶液中的链塌缩及不均匀性动力学研究
Georgii A Simenido,Timofei D Shatrov,Elena V Chernikova et al.
Georgii A Simenido et al.
Spin probe EPR spectroscopy was used to investigate the polymer chain collapse in aqueous solutions of poly(N-isopropylacrylamide) (PNIPA) and its block copolymers with polyethylene glycol (PEG). The research demonstrated that for polymers ...