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作者:Blumenschein Felix , Tamski Mika , Roussel Christophe ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (3), pp.997-1002
摘要:Chirality-induced spin selectivity is evidenced by exciting the spin resonance of radicals in an electrochemical cell where the working electrode is covered with a chiral self-assembled monolayer. Because the electron transfer to and from the paramagnetic radical is spin dep...
作者:Lee Changmin , Choi Cheol Ho , Joo Taiha
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (3), pp.1115-1121
摘要:Symmetry-breaking charge transfer (SBCT) is an important process at the early stages of the photoinduced processes in multichromophore systems such as the photosynthetic apparatus. We investigated the photoinduced SBCT dynamics of 9,9'-bianthracene (BA), a representative mol...
作者:Li Fangfang , Yang Baishun , Zhang Jianmin ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (2), pp.716-723
摘要:A light element magnetic tunnel junction with perpendicular magnetic anisotropy (PMA) is crucial for the realization of high thermal stability and low critical switching current in next-generation high-density nonvolatile memory. Using first-principles calculations, we investigat...
作者:Kronberg Rasmus , Lappalainen Heikki , Laasonen Kari
来源:[J].Physical chemistry chemical physics : PCCP, 2020
摘要:Density functional theory (DFT) based computational electrochemistry has the potential to serve as a tool with predictive power in the rational development and screening of electrocatalysts for renewable energy technologies. It is, however, of paramount importance that simul...
作者:Jiang Pan , Chi Xiaoping , Zhu Qihe ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (4), pp.2549-2556
摘要:Rotational dependence of the total predissociation rate constants deduced from linewidth measurements in spectroscopic studies have often been used to predict the possible electronic coupling schemes in the photodissociation process of carbon monoxide (CO), while the intrinsic mu...
作者:Duan Wenyuan , Zhao Mingshu , Mizuta Yusuke ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (4), pp.1953-1962
摘要:Olivine LiFePO4 covered flocculent carbon layers wrapped with carbon nanotubes (CNTs) prepared by sol-gel method and calcination is used as the cathode material for aqueous rechargeable lithium-ion batteries (ARLBs). The phase structures and morphologies of the co...
作者:Faria Bruno , Bernardes Carlos E S , Silvestre Nuno ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (2), pp.758-771
摘要:An accurate prediction of the mechanical behavior of long carbyne chains depends on the suitable modeling of bond alternation in these chains. While first-principles methods are a good approach, less computationally demanding empirical potentials are preferable for large carbyne-...
作者:Khatymov Rustem V , Shchukin Pavel V , Muftakhov Mars V ...
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (5), pp.3073-3088
摘要:For the compounds promising for use as n-type semiconductors in organic electronics and energy storage devices, hexaazatrinaphthylene (HATNA) and its derivative hexamethoxy-hexaazatrinaphthylene (HMHATA), the monomolecular processes occurring under the exposure of molecules ...
作者:Valencia Ana M , Guerrini Michele , Cocchi Caterina
来源:[J].Physical chemistry chemical physics : PCCP, 2020, Vol.22 (6), pp.3527-3538
摘要:Doping in organic semiconductors remains a debated issue from both an experimental and ab initio perspective. Due to the complexity of these systems, which exhibit a low degree of crystallinity and high level of disorder, modelling doped organic semiconductors from first-principl...

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