【摘 要】
：
Ionic aqueous solution has always been a system being extensively researched due to its widely application in electrochemistry,biochemistry and environmental chemistry.The infrared spectrum of C-N str
【机 构】
：
Beijing National Laboratory for Molecular Sciences, State Key Laboratory for Structural Chemistry of
【出 处】
：
2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
Ionic aqueous solution has always been a system being extensively researched due to its widely application in electrochemistry,biochemistry and environmental chemistry.The infrared spectrum of C-N stretching of potassium thiocyanate in aqueous solution was simulated using a combined quantum mechanical and molecular dynamics simulation method.The vibrational solvatochromism and electrochromism of target chromophore at a given instantaneous time were calculated using a multi-antenna model to mapping electrostatic interactions of surrounding environments.
其他文献
In this talk,I will present some of our recent work on accurate quantum reactive scattering studies of chemical reactions involving four,and six atoms.For four-atom reactions,I will show the full dime
1.Reaction tunnelling rates This talk will explain how semi-classical instanton theory can be formulated very simply in terms of ring-polymers1-4,to yield the dominant ‘instanton’ tunneling path throu
Graphics processing unit (GPU) computing has been successfully applied in some scientific simulations.In this work we developed an efficient GPU version of a time-dependent wave-packet code for atom-d
The stability and energetics of metal nanoparticles are very important for their wide applications.Ino developed a continuous model combined with experimental parameters to study the stability of meta
We have applied the restricted active space second-order perturbation theory (RASPT2) on a series uranium compounds,including uranium dinitride (UN2),uranium hexafluoride (UF6) and Uranium chloride an
The investigations on dissociation kinetics of hydrated protonium ions,(H2O)2H+ and their deuterated species (D2O)2D+,are reported based on the harmonic and anharmonic oscillator model using the trans
Researchers of the Dalian Institute of Chemical Physics,Chinese Academy of Sciences,China,have developed time-dependent wavepacket method,which has been widely used to investigate molecular dynamics i
Based on first-principles calculations,we explore the possibility of designing novel SiC nanofilms via surface hydrogenation.The hydrogenated Wurtzite SiC nanofilms can be synthesized from semihydroge
In linear molecules with degenerate electronic state the bending vibrational motion will result in energy splitting of the degenerate electronic state.This vibronic coupling or Renner-Teller effect pr
We explore the mechanism of CO oxidation on Cun and CunO (n = 6,7) clusters including both Eley–Rideal (ER) and Langmuir–Hinshelwood (LH) based on spin–polarized density functional theory calculations