论文部分内容阅读
Use of graphics processing units for efficient evaluation of exchange integrals and their derivative
【机 构】
：
J.Heyrovsk(y) Institute of Physical Chemistry,v.v.i.,Academy of Sciences of the Czech Republic,Dolej
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
【发表日期】
：
2015年期
其他文献
会议
Low-Iying isomers of mercury sulfide(HgS)n(n = 1-16,20)clusters are located by unbiased global search method combining the genetic algorithm with density functi
会议
Interference and molecular transport-a dynamical view:time-dependent analysis of disubstituted benze
会议
A deep understanding of intermolecular interactions within an ab initio framework in various environments is vital for chemistry and life science etc.
会议
Quantum chemistry composite protocols are approximations to a target high-level procedure by a combination of computationally more efficient methods.
会议
An efficient catalytic one-step conversion of benzene to phenol was achieved recently by selective photooxidation under mild conditions with 2,3-dichloro-5,6-di
会议
会议
In the search for molecular materials with new interesting properties,radicaloid systems have become an intensively studied topic in the past and recent years [
会议