Amorphous radial frustration and water-like anomalies in a ramp-shoulder fluid [0.03%]
无定形径向挫败及斜坡肩部流体中的水样异常现象
Murilo Sodré Marques,Lucas Axel Ramalho Santana,Gabriel San Rodrigues Ribeiro Câmara et al.
Murilo Sodré Marques et al.
We investigate the thermodynamic, structural, and dynamic behavior of a three-dimensional coarse-grained ramp-shoulder fluid derived from effective interactions between polymer-grafted nanoparticles. The interaction combines a softened repu...
First-principles Newns-Anderson Hamiltonian construction for chemisorbed hydrogen at metal surfaces [0.03%]
化学吸附氢的金属表面第一性原理Newns-Anderson哈密顿量构建
Nils Hertl,Zsuzsanna Koczor-Benda,Reinhard J Maurer
Nils Hertl
The Newns-Anderson Hamiltonian is widely used to describe adsorption at gas-solid interfaces, yet its construction typically relies on simplifying assumptions, such as constant coupling and the wideband limit approximation. Here, we present...
Transferability of ion force fields to OPC water: Maintaining single-ion and ion-pairing properties [0.03%]
离子力场向OPC水的转移性：保持单离子和离子配对性质
Christian Wiebeler,Sebastian Falkner,Nadine Schwierz
Christian Wiebeler
Accurate ion force fields are essential for molecular dynamics simulations of biomolecular systems, particularly in combination with modern water models such as OPC. While OPC water provides an accurate description of key water properties a...
Stochastic evaluation of exciton-exciton annihilation rate in 2D molecular aggregates [0.03%]
二维分子聚集体中激子-激子湮灭速率的随机评估方法研究
Chengyu Kuang,Dimitri Bazile,Chern Chuang et al.
Chengyu Kuang et al.
Exciton-exciton annihilation (EEA) is a process by which two excitons combine to form a single high energy excitation. In molecular chromophore aggregates, EEA is governed by microscopic two-exciton coherence that depends on long-range coup...
Competing mechanisms of radical-enhanced intersystem crossing in rigid chromophore-radical conjugates [0.03%]
刚性发色团-自由基缀合物中增强型互变机制的竞争作用
Yuri E Kandrashkin
Yuri E Kandrashkin
Enhanced intersystem crossing (ISC) in rigid chromophore-radical conjugates is often discussed in terms of exchange asymmetry, although the physical basis of this effect remains insufficiently resolved. In this work, three possible pathways...
Identifying the relevant parameters in design strategies for stable glasses [0.03%]
识别设计稳定玻璃的策略中的相关参数
Leonardo Galliano,Ludovic Berthier
Leonardo Galliano
A glass is conventionally obtained by cooling a bulk supercooled liquid through its glass transition temperature. The discovery of ultrastable glasses prepared using physical vapor deposition, together with the recent multiplication of nume...
Leonardo Galliano,Ludovic Berthier
Leonardo Galliano
A glass is conventionally obtained by cooling a bulk supercooled liquid through its glass transition temperature. The discovery of ultrastable glasses prepared using physical vapor deposition, together with the recent multiplication of nume...
Topology-dependent refinement of molecular structures and vibrational properties [0.03%]
依赖拓扑的分子结构和振动性质的精化
Luigi Crisci,Federico Lazzari,Lina Uribe et al.
Luigi Crisci et al.
High-resolution rotational and vibrational spectroscopies now probe structural effects at a scale where the residual error of practical electronic-structure models is no longer a negligible background. For medium-sized molecules, this issue...
The structural and dynamical stability of BeF2 at finite temperatures studied by machine learning molecular dynamics [0.03%]
基于机器学习分子动力学的有限温度下BeF2的结构与动力学稳定性研究
Meng-Yao Gou,Wen-Qian Chen,Wei Li et al.
Meng-Yao Gou et al.
BeF2 is a key component of fluoride coolants in molten salt reactors. The structural phase transition between its α- and β-quartz phases at high temperatures directly affects the mechanical and thermal properties. In this work, by combini...
Oxygen-free sulfur-chlorine chains under Venus-relevant reducing conditions: Structures, vibrations, and electronic excitations from Cl2S to Cl2S4 [0.03%]
无氧硫氯链在类似于金星的还原条件下的结构、振动和电子激发状态（从Cl₂S到Cl₄S₂）
Vincenzo Barone,Luigi Crisci,Tarek Trabelsi et al.
Vincenzo Barone et al.
Sulfur-chlorine-oxygen chemistry is central to Venus-relevant reducing environments and has been widely studied, but the oxygen-free sulfur-chlorine compounds accessible within that chemical space remain much less characterized beyond the s...