Electronic states and molecular dynamics of single-component molecular conductors[M(tmdt)2](M=Ni, Pt) studied byC13andH1NMR
نویسندگان
چکیده
منابع مشابه
Molecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملMolecular Dynamics Investigation of The Elastic Constants and Moduli of Single Walled Carbon Nanotubes
Determination of the mechanical properties of carbon nanotubes is an essential step in their applications from macroscopic composites to nano-electro-mechanical systems. In this paper we report the results of a series of molecular dynamics simulations carried out to predict the elastic constants, i.e. the elements of the stiffness tensor, and the elastic moduli, namely the Young’s and shear mod...
متن کاملWave packet dynamics in molecular excited electronic states
We theoretically explore the use of UV pump UV probe schemes to resolve in time the dynamics of nuclear wave packets in excited electronic states of the hydrogen molecule. The pump pulse ignites the dynamics in singly excited states, that will be probed after a given time delay by a second identical pulse that will ionize the molecule. The field-free molecular dynamics is first explored by anal...
متن کاملmolecular and physiological characterizations of floral scent production in rosa damascena mill.
گل محمدی (r. damascena mill.)مهمترین گونه ای است که در تولید گلاب، عطر و اسانس، در صنعت عطرسازی و دارویی کاربرد دارد. با وجود اهمیت عطر گل محمدی، پژوهش های مولکولی و بیوشیمیایی عطر گل این گونه هنوز در مراحل ابتدایی است. در این پژوهش، ویژگی های مولکولی و فیزیولوژیکی تولید عطر در گل محمدی در آزمایش های مختلف مورد بررسی قرار گرفتند. در آزمایش اول، پژوهشی به منظور بررسی تنوع شیمیایی اسانس میان 44 ت...
molecular dynamics simulation of water in single wallcarbon nanotube
the overall aim of this study is to calculate some water properties in the single wall carbon naotubes (swcnt) and compare them to the bulk water properties to investigate the deviation of water properties inside the swcnt from those in the bulk. here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (md) ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2016
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.93.024403