Attosecond charge migration in glycine and N-methylacetamide following sudden ionization: A TD-DMRG study [0.03%]
甘氨酸和N-甲基乙酰胺突发离子化后的阿秒量级荷质迁移:基于时变密度矩阵重整化群方法的研究
Xuehui Geng,Xiaoyu Xie,Haibo Ma
Xuehui Geng
Attosecond charge migration following sudden ionization probes ionic-state coherence and multielectronic correlation and, therefore, requires multireference real-time methods able to treat large active spaces. Here, we apply the time-depend...
Interaction balance theory [0.03%]
互动平衡理论
Gabriel M Silva,Xiaodong Liang,Georgios M Kontogeorgis
Gabriel M Silva
The classification of electrolytes and prediction of their properties is a fundamental challenge in electrolyte thermodynamics. Understanding the balance of ionic interactions is key to accurately describing solution behavior. We introduce ...
Assessing melting points from machine learning interatomic potentials using PBE and PBEsol exchange-correlation functionals [0.03%]
基于PBE和PBEsol交换相关泛函的机器学习势能评估熔点问题
Pandu Wisesa,Christopher M Andolina,Wissam A Saidi
Pandu Wisesa
Accurate prediction of a material's melting temperature is critical for materials design and high-temperature applications. In this work, we investigate melting behavior across a deliberately selected set of elemental metals spanning system...
Large-scale molecular-dynamics simulations on heterogeneous state during decompression-induced transformation of short-range order in silica glass [0.03%]
有关短程有序二氧化硅玻璃在解压引发转变过程中异质状态的大规模分子动力学模拟研究
Daisuke Wakabayashi,Taichi Sano,Kohei Shimamura et al.
Daisuke Wakabayashi et al.
Large-scale molecular-dynamics simulations with machine-learning interatomic potentials have shown that a nanometer-scale heterogeneous intermediate state emerges during the structural transformation of silica glass from a sixfold-coordinat...
Topology-directed optimization of block copolymer architecture for self-assembly into spherical vesicles using machine learning [0.03%]
基于机器学习的拓扑优化块共聚物自组装成球形囊泡结构
Kristina A Belkina,Mikhail V Kaluga,Aleksandr I Buglakov et al.
Kristina A Belkina et al.
Amphiphilic block copolymers are a promising class of macromolecules used for creating new functional containers for delivering active agents into the cells. The diversity of these macromolecules' architectures allows for the selection of t...
Michel Caffarel
Michel Caffarel
In this work, we present a compact analytical approximation for the quantum partition function of systems composed of quantum oscillators. The proposed formula is general and applicable to an arbitrary number of oscillators described by a r...
Reweighting estimators for density response in path integral Monte Carlo: Applications to linear, nonlinear, and cross-species density response [0.03%]
路径积分蒙特卡罗中用于密度响应的重新加权估计器：线性、非线性和交叉物种密度响应的应用
Pontus Svensson,Thomas Chuna,Jan Vorberger et al.
Pontus Svensson et al.
We present density response estimators for Monte Carlo simulations that are based on a reweighting procedure, where the samples of an unperturbed multi-component system are used to estimate the properties of a system perturbed by an externa...
Interparticle interactions in nonlocal media: Attraction and repulsion from charge-polarization coupling [0.03%]
非局部媒质中的颗粒间相互作用：由电荷极化耦合产生的吸引与排斥
Ali Behjatian,Madhavi Krishnan
Ali Behjatian
Recent measurements of microsphere interactions in diverse media suggest that the standard dielectric-continuum models of solution-phase interactions are fundamentally incomplete. Experiments indicate that the interactions of charged partic...
Monte Carlo simulations of NMR high-field T2 relaxation induced by superparamagnetic iron oxide nanoparticles coated with a layer with slowed water diffusion [0.03%]
蒙脱石涂层对超顺磁氧化铁纳米颗粒高场T2弛豫的二维离散元模拟研究
Éléonore Martin,Yves Gossuin,Quoc Lam Vuong
Éléonore Martin
In nuclear magnetic resonance imaging, superparamagnetic iron oxide nanoparticles (SPIONs) are an alternative contrast agent to gadolinium, as they can be used as negative contrast agents. They are usually coated with polymers or sugars for...
Ethaline deep eutectic solvent under nanoconfinement: Unveiling structural and dynamical changes [0.03%]
乙基琳深共熔溶剂的纳米限域效应：结构和动力学变化揭秘
Mohammad Nadim Kamar,Armin Mozhdehei,Ronan Lefort et al.
Mohammad Nadim Kamar et al.
Hybrid nanomaterials incorporating deep eutectic solvents (DESs) in porous hosts or at solid interfaces are gaining increasing attention for their potential interest across a wide range of applications. Under these conditions, the performan...