期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (19)
Crystal growth of the intermetallic alloy, Ni50Al50, is investigated by molecular dynamics simulations with two different interatomic potentials. The ......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (21)
In this work, we propose a new method to calculate molecular nonradiative electronic relaxation rates based on the numerically exact time-dependent de......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (22)
The major objective of the emerging photo-thermo-catalysis is using waste heat to boost the photocatalytic reaction, especially that powered by sunlig......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (24)
Excitation energy transfer is crucially involved in a variety of systems. During the process, the non-Condon vibronic coupling and the surrounding sol......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 155 (6)
By taking the femtosecond two-photon photoassociation (PA) of magnesium atoms as an example, we propose a method to calculate the thermally averaged p......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (18)
The structure/composition of nanoclusters has a decisive influence on their physicochemical properties. In this work, we obtained two different Au-Ag ......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (20)
We studied (NaSCN)(2)(H2O)(n)(-) clusters in the gas phase using size-selected anion photoelectron spectroscopy. The photoelectron spectra and vertica......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (24)
We study the elastic response of concentrated suspensions of rigid wire frame particles to a step strain. These particles are constructed from infinit......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 155 (8)
We present a full-dimensional ab initio intermolecular potential energy surface (IPES) for the OC-HF van der Waals complex. 3167 ab initio points were......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (14)
We investigate the formation mechanisms of covalently bound C(4)H4+ cations from direct ionization of hydrogen bonded dimers of acetylene molecules th......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (18)
Due to Fermi-level pinning in metal-two-dimensional MoS2 junctions, improving the performance of MoS2-based electrical devices is still under extensiv......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 154 (22)
It is a great challenge to develop ultra-coarse-grained models in simulations of biological macromolecules. In this study, the original coarse-grainin......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 155 (2)
The accuracy and efficiency of time-dependent density functional theory (TDDFT) excited state gradient calculations using the pseudospectral method ar......
期刊： JOURNAL OF CHEMICAL PHYSICS, 2021; 155 (4)
The surface of a three-dimensional ice crystal naturally has a quasi-liquid layer (QLL) at temperatures below its bulk melting point, due to a phenome......
