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Publikováno v:
The Journal of chemical physics. 154(10)
Density functional theory calculations were used to reveal the mechanism for the fluorination reaction of active Lewis acid sites on alumina structures, which is important in understanding the pyrophoric processes involving Al particles. In this reac
Publikováno v:
The Journal of chemical physics. 152(19)
A new method for calculating nuclear magnetic shielding in solutions is developed based on the reference interaction site model self-consistent field (RISM-SCF) with spatial electron density distribution (SEDD). In RISM-SCF-SEDD, the electrostatic in
Publikováno v:
J Chem Phys
There is a great interest in the synthesis and characterization of polyelectrolytes that mimic naturally occurring bottlebrush polyelectrolytes to capitalize on the unique properties of this class of macromolecules. Charged bottlebrush polymers form
Publikováno v:
The Journal of chemical physics. 154(9)
Heterogeneous single-metal-site catalyst or single-atom catalyst research has grown rapidly due to the accessibility of modern characterization techniques that can provide invaluable information at the atomic-scale. Herein, we study the structural ev
Publikováno v:
The Journal of chemical physics. 154(8)
Density functional theory and time-dependent (TDDFT) calculations were carried out for recently reported bisarylselanylbenzo-2,1,3-selenadiazoles derivatives capable of producing singlet oxygen (1O2) under UV–Vis irradiation. Conformational behavio
Publikováno v:
The Journal of chemical physics. 154(8)
Transport of ions through liquid-liquid interfaces is of fundamental importance to a wide variety of applications. However, since it is quite challenging for experimentalists to directly and selectively observe molecules at the interfaces, microscopi
Publikováno v:
The Journal of chemical physics. 154(7)
Carbon nanotubes (CNTs) have a wide range of applications in nanotechnology engineering. This research aims to quantify the effect of wall vibration on n-decane molecules’ diffusion in double-walled CNTs (DWNTs) with different diameters and determi
Autor:
Xiao-Jun Tian, Li Zhang, Yun-Jie Yu, Yang Zhang, Yang Luo, Fan-Fang Kong, Zhen-Chao Dong, Gong Chen, Yao Zhang
Publikováno v:
The Journal of chemical physics. 154(4)
In this work, we showcase applications of single-molecule Fano resonance (SMFR) measurements beyond the determination of molecular excitonic energy and associated dipole orientation. We use the SMFR measurement to probe the local influence of a man-m
Autor:
Jesús Pérez-Ríos, Marjan Mirahmadi
Publikováno v:
The Journal of Chemical Physics
In this work, we show that van der Waals molecules X-RG (where RG is the rare gas atom) may be created through direct three-body recombination collisions, i.e., X + RG + RG $\rightarrow$ X-RG + RG. In particular, the three-body recombination rate at
Publikováno v:
The Journal of chemical physics. 154(2)
The collisions transferring large portions of energy are often called supercollisions. In the H + C2H2 reactive system, the rovibrationally cold C2H2 molecule can be activated with substantial internal excitations by its collision with a translationa