Multiconfigurational quantum chemical methods for molecular systems containing actinides

Multiconfigurational quantum chemical methods for molecular systems containing actinides.

Recent advances in computational actinide chemistry are reported in this tutorial review. Muticonfigurational quantum chemical methods have been employed to study the gas phase spectroscopy of small actinide molecules. Examples of actinide compounds studied in solution are also presented. Finally the multiple bond in the diuranium molecule and other diactinide compounds is described.

Chemical and Ceramic Methods for the Safe Storage of Actinides

Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions

We present the new method ‘‘multiconfigurational molecular dynamics with quantum transitions’’ ~MC-MDQT! for the simulation of processes involving multiple proton transfer reactions. MC-MDQT is a mixed quantum/classical molecular dynamics method that allows the quantum mechanical treatment of the nuclear motion of multiple hydrogen atoms and accurately describes branching processes ~i.e., proce...

islanding detection methods for microgrids

امروزه استفاده از منابع انرژی پراکنده کاربرد وسیعی یافته است . اگر چه این منابع بسیاری از مشکلات شبکه را حل می کنند اما زیاد شدن آنها مسائل فراوانی برای سیستم قدرت به همراه دارد . استفاده از میکروشبکه راه حلی است که علاوه بر استفاده از مزایای منابع انرژی پراکنده برخی از مشکلات ایجاد شده توسط آنها را نیز منتفی می کند . همچنین میکروشبکه ها کیفیت برق و قابلیت اطمینان تامین انرژی مشترکان را افزایش ...

Numerical Methods for Quantum Molecular Dynamics

The time-dependent Schrödinger equationmodels the quantumnature ofmolecular processes. Numerical simulations of these models help in understanding and predicting the outcome of chemical reactions. In this thesis, several numerical algorithms for evolving the Schrödinger equation with an explicitly time-dependent Hamiltonian are studied and their performance is compared for the example of a pump...