Study on the structural stability and electrochemical behavior of high voltage LiNi0.5Mn1.5O4 spinel cathode materials based on aluminum site regulation [0.03%]
基于铝位调节的高电压LiNi0.5Mn1.5O4尖晶石正极材料的结构稳定性和电化学性能研究
Xiaotao Wang,Wei Li,Yongjun Cao et al.
Xiaotao Wang et al.
At high operating voltages, high-voltage spinel LiNi0.5Mn1.5O4 (LNMO) undergoes serious lattice distortion and Jahn-Teller effect, accompanied by slow Li+ diffusion kinetics, which greatly hinders its practical deployment. Herein, Al-substi...
Potential structure induced effects of the hairpin motif in RNA to form the phase separated droplet like associate in different solution condition [0.03%]
发夹结构对RNA相分离的影响及其在不同溶液中的滴状聚集体形成机制研究
Manas Mondal,Maodong Li,Yi Qin Gao
Manas Mondal
Reversible associations of RNAs among themselves, or with RNA binding proteins through the process of phase separation, are found to be important in many different cellular contexts, including cellular responses to stress, gene regulation, ...
Achieving selective photochemistry on a metal surface by tuning the aromatic core [0.03%]
通过调节芳香核在金属表面上实现选择性光化学反应
Qi Huang,Hao Jiang,Zhipeng Xiang et al.
Qi Huang et al.
On-surface photochemistry provides a non-thermal strategy that can circumvent the side reactions and structural defects associated with thermal activation, enabling enhanced control over surface reactions. Among these, Ullmann coupling serv...
Isomer effects in orbital-resolved photoionization cross sections of C2H4O2: Role of continuum dynamics and shape resonances [0.03%]
C2H4O2的轨道分辨光电离截面的异构体效应：连续动力学和形状共振的作用
Jhenifer M H Fófano,Eduardo L P S Pereira,Elian A Pinheiro et al.
Jhenifer M H Fófano et al.
We present ab initio calculations of total and orbital-resolved photoionization cross sections for the C2H4O2 isomers glycolaldehyde, acetic acid, and methyl formate from threshold up to 40 eV. The calculations were performed using the ePol...
Amandeep Singh,Tom C Bernaards,Andrey F Vilesov
Amandeep Singh
This work reports the infrared laser spectroscopic study of the H3+ and Hn+ (n = 5, 6, 7, 9) ions in helium droplets. The ions were produced upon electron impact ionization of helium droplets and charge transfer to small hydrogen clusters f...
Inelastic scattering of H2CCO ketene induced by He atoms and non-LTE analysis [0.03%]
氦原子诱发ketene(H2CCO)的非弹性散射及非局部热动平衡分析
Abdelhak Jrad,Manel Naouai,Steve Ndengué
Abdelhak Jrad
This work deals with the rotational inelastic scattering of ketene (H2CCO) by helium atoms. A new three-dimensional potential energy surface is computed by adopting the explicitly correlated coupled cluster approach with single, double, and...
Theoretical analysis of high-order harmonic generation from the modeled molecular nanoring by an intense mid-infrared laser [0.03%]
强中红外激光驱动分子纳米环高次谐波生成的理论分析研究
Xi Liu,Dongdong Liu,Yan Sun et al.
Xi Liu et al.
High-harmonic generation (HHG) from an idealized theoretical model of the molecular nanoring is numerically investigated by using an intense mid-infrared laser pulse. The resultant nonperturbative HHG exhibits some distinctly different radi...
Toward more accurate natural orbital functional approximations: Including 4-index cumulant contributions [0.03%]
更加准确的自然轨道函数近似：包含4索引累积物贡献
Valerii Chuiko,Paul W Ayers,Eduard Matito
Valerii Chuiko
Accurate modeling of bond breaking remains a central challenge for reduced density matrix functional theory (RDMFT). Although some modern functionals can yield reasonably accurate dissociation energies, they often fail to reproduce key prop...
Canonically consistent quantum master equation for proton-transfer reactions [0.03%]
具有转移反应的经典一致量子主方程式
Zahra Sartipi,Richard Gundermann,Janet Anders et al.
Zahra Sartipi et al.
The canonically consistent quantum master equation (CCQME) method to treat system-bath dynamics is used to describe intramolecular proton transfer in the thioacetylacetone molecule (TAA, C5H8OS), modeled as an N-level quantum system coupled...
The electron affinity and ionization potential of the solvated uranyl from the quantum embedding approach [0.03%]
从量子嵌入方法看溶剂化铀酰的电子亲和力和电离势能
Yong Li,Yangbo Yang,Jun-Bo Lu
Yong Li
The quantum embedding approach offers an efficient way for large-scale electronic-structure calculations, enabling reductions in computational cost while retaining high-level accuracy. This aspect is particularly crucial for the modeling of...