Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study [0.03%]
大气表面活性有机物在水气界面的共吸附作用——基于分子动力学的研究
Josip Lovric,Céline Toubin,Nønne L Prisle
Josip Lovric
Organic compounds are key components of atmospheric aerosols and often act as surfactants in cloud droplets and fine particles. While the interfacial behavior of individual species in binary systems is fairly well-understood, less is known ...
Prerna Paliwal,Jutta Toscano,Stefan Willitsch
Prerna Paliwal
Over the past few decades, radiofrequency ion traps have become an attractive platform for studying chemical reactions as they enable a high degree of control over ion-molecule dynamics. In this review, we summarize techniques for the trapp...
Theories of Chiral-Induced Spin Selectivity: A Pedagogical Overview [0.03%]
手性诱导 spin 极化选择性的理论：综述性介绍
Hanggai Nuomin,Zinaida Charyshnikova,Feng-Feng Song et al.
Hanggai Nuomin et al.
The chiral-induced spin selectivity (CISS) effect refers to electron transport through chiral (often organic) molecules becoming spin-polarized, without external magnetic fields. While widely observed experimentally, a comprehensive theoret...
Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State [0.03%]
超越基态电子结构的量子计算：迈向基态之外的量子化学进展综述
Alan Bidart,Prateek Vaish,Tilas Kabengele et al.
Alan Bidart et al.
Quantum computing offers the promise of revolutionizing quantum chemistry by enabling the solution of chemical problems for substantially less computational cost. While most demonstrations of quantum computation to date have focused on reso...
First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts [0.03%]
纳米多孔材料和工业催化剂中化学转化的第一性原理计算模拟研究进展
Veronique Van Speybroeck,Wim Temmerman,Massimo Bocus et al.
Veronique Van Speybroeck et al.
Nanoporous materials including zeolites, metal-organic frameworks, and covalent organic frameworks offer high tunability and surface area, making them ideally suited to address global challenges such as CO2 capture and conversion, utilizati...
Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy [0.03%]
旋转光谱揭示的微水合复合物结构与动态性能
Donatella Loru,Wenhao Sun,Eva Gougoula et al.
Donatella Loru et al.
Water's ability to form hydrogen bond networks underlies its unique properties. Microhydration, which is the binding of a few water molecules to solutes, can significantly alter both the hydrogen bond network compared to pure water and the ...
Mauro Perfetti,Roberta Sessoli
Mauro Perfetti
Understanding how electric fields interact with molecular spins is critical for advancing quantum technologies. This review focuses on spin-electric coupling (SEC) in paramagnetic molecules. We examine how electric fields affect spin-Hamilt...
Olivier Languin-Cattoën,Giovanni Bussi
Olivier Languin-Cattoën
RNA function is deeply intertwined with its conformational dynamics. In this review, we survey recent advances in the use of atomistic molecular dynamics simulations to characterize RNA dynamics in diverse contexts, including isolated molec...
Spectroscopic Studies of Polycyclic Aromatic Hydrocarbons: Interstellar Aromatic Chemistry Revealed [0.03%]
关于多环芳烃的光谱学研究：揭示星际芳香族化学特性
Michael C McCarthy,Brett A McGuire
Michael C McCarthy
Apart from benzene, aromatic compounds, crucial in biological and chemical processes, were conspicuously absent from the interstellar inventory before 2017, despite extensive searches. Since then, high-resolution laboratory rotational spect...
From Potentials to Properties: Data-Driven Many-Body Simulations of Water and Aqueous Systems [0.03%]
从潜能到属性：水和含水系统的数据驱动多体模拟
Francesco Paesani,Richa Rashmi,Henry Agnew et al.
Francesco Paesani et al.
Water is one of the most extensively studied molecular systems, yet its behavior across different phases, interfaces, and chemical environments continues to challenge existing models. Over the past decade, the development of data-driven man...