Sapna Mahla,Bilel Mehnen
Sapna Mahla
Sulfur dioxide is a molecule of broad atmospheric and astronomical relevance, playing a central role in greenhouse warming and ozone chemistry. It is widely detected in planetary and interstellar environments and further participates in sul...
Higher order Magnus expansion for driven two-level quantum dynamics [0.03%]
驱动下量子两能级系统动力学的高阶Magnus展开式
Chen Wei,Frank Großmann
Chen Wei
We investigate the Magnus expansion for a generic time-dependent two-level system under single-axis driving. By virtue of the su(2) Lie algebra, the expansion is decomposed into a commutator-free form. To illustrate the usefulness of the ga...
From global flocking to local clustering: Interplay between velocity alignment and visual perception of active particles [0.03%]
从全局聚群到局部聚集：速度对齐与视觉感知在活性粒子中的相互作用
Mohit Gaur,Arnab Saha,Subhajit Paul
Mohit Gaur
While flocking together, living organisms follow their neighbors. The Vicsek model [T. Vicsek et al., Phys. Rev. Lett. 75, 1226 (1995)] for living systems, where individuals follow their neighbors within a spherically symmetric neighborhood...
Physics-informed transfer learning via frontier orbital pretraining for prediction of polymer electronic properties [0.03%]
基于前沿轨道预训练的物理信息迁移学习聚合物电子性质预测
Peiran Meng,Jiaqing Song,Jiayi Feng et al.
Peiran Meng et al.
Accurate prediction of electronic properties, including bandgap, ionization energy (IE), and electron affinity (EA), is central to the design of polymer electronic materials but is hindered by the vast chemical space and the high cost of re...
Marcin Kirsz,Miguel Martinez-Canales,Ayobami Daramola et al.
Marcin Kirsz et al.
Methane is the simplest hydrocarbon, yet it exhibits an extraordinarily complicated series of crystal phases. Notably, the non-plastic phases have large unit cells with nearly, but not quite, cubic symmetry. Furthermore, although non-polar ...
Uncertainty quantification in stochastic simulations of nitrogen-carbon gas-surface interactions [0.03%]
氮气和碳原子在表面相互作用的随机模拟不确定性量化
Sharon Edward,Harley T Johnson,Moon-Ki Choi et al.
Sharon Edward et al.
This study investigates how uncertainty in the reaction rate parameters of an atomistic kinetic Monte Carlo (KMC) model propagates to model outputs, such as the defect growth rate in carbon materials used for thermal protection systems. A K...
Holistic simulation of iron-sulfur cluster electronic and physical structures with hybrid density functional approximation reduced density matrix functional theory [0.03%]
基于杂化密度泛函约化密度矩阵的铁硫簇电子和物理结构的整体模拟
Daniel Gibney,Shelby T Davis,Jan-Niklas Boyn
Daniel Gibney
[Fe-S] clusters are privileged and highly conserved metallocofactors that perform a wide range of biological functions, including redox catalysis and small molecule activation. Their reactivity is largely owed to their manifold of energetic...
Hidden features in the OH-stretching spectra of amino acid decorated air-water interfaces [0.03%]
氨基酸修饰的空气-水界面中OH伸缩振动谱的隐藏特征
Uvinduni I Premadasa,Dengpan Dong,Vyacheslav S Bryantsev et al.
Uvinduni I Premadasa et al.
Chemical reactivity at the air-water interface is governed by the interfacial solvation of reactive species. For instance, during aqueous amino acid-based CO2 absorption, water reorganizes around the reactive sites and couples dynamically w...
mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments [0.03%]
磁共振力显微实验的模块化、可扩展和易读的模拟程序包MRFMSim
Peter Sun,Corinne E Isaac,Michael C Boucher et al.
Peter Sun et al.
We present mrfmsim, an open-source Python package that facilitates the design, simulation, and analysis of magnetic resonance force microscopy (MRFM) experiments. MRFM is a scanning-probe technique that detects magnetic resonance from nanos...
One nitrogen atom as electron source is enough for efficient intermolecular charge transfer in organic cocrystals toward NIR-photothermal conversion [0.03%]
一个氮原子作为高效的分子间电荷转移的电子来源以实现有机共晶向近红外光热转换
Siya Huang,Bo-Wei Ye,Jie-Cheng Chen et al.
Siya Huang et al.
In organic donor-acceptor (D-A) materials, a nitrogen atom can serve as a skeleton electron source to tune the inter-/intra-molecular charge transfer (CT) nature and photophysical/photochemical properties. Here, we employ the model molecule...