An illustration of the utility of RR for characterizing reactive heme enzymatic intermediates is provided by studies of the plant peroxidases, which contain the same protoheme prosthetic group as Mb, as well as a similar histidine axial ligand, but which present an otherwise different active site en...
We present a full application of the finite-temperature ab initio molecular dynamics to the Si(100) surface. A clear dynamical picture of the system has be... AI Shkrebtii,FR Di,CM Bertoni,... - 《Physical Review B Condensed Matter》 被引量: 174发表: 1995年 Crystallographic and ab Init...
van der waals forcesThe ground state energy of the He2 system is calculated according to the techniques described in Paper I around the van der Waals equilibrium, without assuming the constancy of the intraatomic correlation energies. The second-order results do not present an attractive region; ...
A recent article makes the claim that established beliefs regarding this device are incorrect and proposes a “chain model” in which intermolecular forces within the fluid play a large role while atmospheric pr 虹吸管是早技术的一个非常有用的例子,操作,其中很好长期被了解。 一篇最近文章提出建立信仰...
Especially, we found that in the present collision system the RA process is more important than the RCT process when E < 1 meV. The RCT and RA rate coefficients are also given for temperatures from 1 to 4 ×10K. 展开 关键词: Charge transfer Interatomic and intermolecular potentials and ...
The intermolecular forces are of great importance to scientists in a wide field of disciplines as information of these interactions provides the progress of collisions between molecules and determines the bulk properties of substances. Approximation of thermodynamic and transport properties from statistical ...
展开 关键词: Line shapes widths and shifts Oscillator strengths lifetimes transition moments Interatomic and intermolecular potentials and forces potential energy surfaces for collisions DOI: 10.1103/PhysRevA.56.4569 被引量: 85 年份: 1997 收藏 引用 批量引用 报错 分享 全部...
In contrast, the MP2 method led to three bond paths for intermolecular interactions. Two of them are of the H⋯Cl type, while one is of H⋯C. However, both of these basis sets differentiate hydrogen atoms due to the number of such paths. Namely, in the case of the smaller 6-311...
Molecular dynamics (MD) is the most proliferated method to perform simulations of transport properties on the molecular scale, since the movement of molecules, determined by intermolecular forces, is simulated explicitly. The usage of alternative techniques, such as transition state theory and kinetic ...