Titlebook: Supercomputer Simulations in Chemistry; Proceedings of the S M. Dupuis Conference proceedings 1986 Springer-Verlag Berlin Heidelberg 1986 A

CANTO

书目名称Supercomputer Simulations in Chemistry影响因子(影响力)




书目名称Supercomputer Simulations in Chemistry影响因子(影响力)学科排名




书目名称Supercomputer Simulations in Chemistry网络公开度




书目名称Supercomputer Simulations in Chemistry网络公开度学科排名




书目名称Supercomputer Simulations in Chemistry被引频次




书目名称Supercomputer Simulations in Chemistry被引频次学科排名




书目名称Supercomputer Simulations in Chemistry年度引用




书目名称Supercomputer Simulations in Chemistry年度引用学科排名




书目名称Supercomputer Simulations in Chemistry读者反馈




书目名称Supercomputer Simulations in Chemistry读者反馈学科排名

认识

Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Sument with the experimental spectra. Somewhat later Sommerfeld. introduced the three quantum numbers (n, ., m) describing the elliptical orbits, and in 1918 he could successfully explain the fine-structure of the hydrogen atom spectra by using the special theory of relativity and the fine-structure constant α = 2πe./hc = 1/137.

RLS898

Large Scale Computations on the Loosely Coupled Array of Processors,The type of scientific/engineering applications which may be investigated using this type of system is demonstrated by discussing one of our applications in biochemistry; namely the statistical and quantum mechanical study of DNA. Finally, ongoing and future extensions to this system are presented.

jettison

Converged Calculations of Rotational Excitation and V-V Energy Transfer in the Collision of two Mole up to 948 coupled channels. Final production runs were carried out with a highly vectorized code on the University of Minnesota Cyber 205 and Cray-1 computers; earlier test runs were carried out as well on a Cray Research X-MP/48 machine.

MEET

放弃

MD Simulations of the Effect of Pressure on the Structural and Dynamical Properties of Water and Aqt water and separately for the three water subsystems — bulk water, hydration water of the cation and of the anion. Finally, the changes with pressure of the hindered translational motions and of the intramolecular vibrations of the water molecules are reported.

墙壁

Lipohypertrophy

Some Aspects on the History of Computational Quantum Chemistry in view of the Development of the Sun agreement with the experimental experience. When Albert Einstein. in 1905 introduced the quantization of the electromagnetic waves according to the law E = hv, the idea was to give a theoretical explanation of the photo-electric effect. When Niels Bohr. in 1913 developed the first model of the hyd

宽敞

Japanese Supercomputers and Molecular Orbital Calculations, Japanese supercomputers will be given. In the second part, a new supercomputer system which will be operating from January 1986 at the Institute for Molecular Science (IMS), Okazaki, Japan will be explained and some of its characteristics will be discussed.

祖传