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20.181 Aktuelle Fachpublikationen in Physical Chemistry Chemical Physics

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Atomic hydrogen interactions with gas-phase coronene cations: hydrogenation versus fragmentation

03.07.2018 | Mathias Rapacioli; Stéphanie Cazaux; Nolan Foley; Aude Simon; Ronnie Hoekstra; Thomas Schlathölter, Physical Chemistry Chemical Physics, 2018

Sequential hydrogenation of polycyclic aromatic hydrocarbon (PAH) cations drives a gradual transition from a planar to a puckered geometry and from an aromatic to an aliphatic electronic structure. The resulting H-induced weakening of the molecular structure together with the exothermic nature of ...

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Correction: Neutron diffraction studies on the thermal expansion and anomalous mechanics in the perovskite-type [C(ND2)3]Me2+(DCOO)3 [Me = Cu, Mn, Co]

03.07.2018 | M. Viswanathan, Physical Chemistry Chemical Physics, 2018

Correction for ‘Neutron diffraction studies on the thermal expansion and anomalous mechanics in the perovskite-type [C(ND2)3]Me2+(DCOO)3 [Me = Cu, Mn, Co]’ by M. Viswanathan et al., Phys. Chem. Chem. Phys., 2018, DOI: 10.1039/c8cp01245h.

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Doping stability of nonphotorefractive ions in stoichiometric and congruent LiNbO3

03.07.2018 | Lili Li; Yanlu Li; Xian Zhao, Physical Chemistry Chemical Physics, 2018

The doping stability of various nonphotorefractive ions including Mg, Zn, In, Sc, Sn, Hf, and Zr in stoichiometric, congruent, and Fe-doped LiNbO3 has been investigated by hybrid density functional theory. It is found to be energetically prefer for all the dopants to incorporate into Li sites of ...

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In Silico Study of Bombyx Mori Fibroin Enhancement by Graphene in Acidic Environment

03.07.2018 | Duy Phuoc Tran; Vi Toan Lam; Tan Lien Tran; Thuy Nhu Son Nguyen; Hanh Thi Thu Tran, Physical Chemistry Chemical Physics, 2018

Bombyx Mori Fibroin has been widely used long time ago and becoming popular materials. Here, we carry out the Molecular Dynamics simulation based docking simulation of small fragment of graphene in order to seek for the best binding position on the N-termini domain of Bombyx Mori fibroin. We ...

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Molecular dynamics simulation of the electrical conductive network formation of polymer nanocomposites with polymer-grafted nanorod

03.07.2018 | Fanzhu Li; Xiaohui Duan; Huan Zhang; Bin Li; Jun Liu; Yangyang Gao; Liqun Zhang, Physical Chemistry Chemical Physics, 2018

Grafting chains on the surface of filler is an effective strategy to tune and control the filler conductive network, which can be utilized to fabricate polymer nanocomposites (PNCs) with high electrical conductivity. In this work, by employing the coarse-grained molecular dynamics simulation, we ...

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Origins of possible synergistic effects in the interactions between metal atoms and MoS2/graphene heterostructures for battery applications

03.07.2018 | Jiaxin Fan; Jack Yang; Anh Pham; Sean Li, Physical Chemistry Chemical Physics, 2018

The interactions between metals and two-dimensional materials, in particular, the adsorption energies, strongly determine the performances of rechargeable batteries. Previously, it has been demonstrated that heterostructures of two dimensional (2D) materials can lead to enhanced metal ...

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Theoretical Study of the CO2 Hydrogenation into Formic Acid on Lewis Acidic Zeolites

03.07.2018 | Worawaran Thongnuam; Thana Maihom; Saowapak Choomwattana; Yuwanda Injongkol; Bundet Boekfa; Piti Treesukul; Jumr ..., Physical Chemistry Chemical Physics, 2018

Conversion of carbon dioxide (CO2) to more valuable chemicals has nowadays received the increasing attention from an environmental and industrial point of view. Herein, we computationally investigate the CO2 hydrogenation to formic acid on Lewis acidic zeolites by means of the density functional ...

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Ab initio identification of the Li-rich phase in LiFePO4

03.07.2018 | Hua Zeng; Yue Gu; Gaofeng Teng; Yimeng Liu; Jiaxin Zheng; Feng Pan, Physical Chemistry Chemical Physics, 2018

A recent discovery of anionic redox activity in Li-rich layered compounds opens a new direction for the design of high-capacity cathode materials for lithium-ion batteries. Here using extensive ab initio calculations, the thermodynamic existence of the Li-rich phase in LiFePO4 to form ...

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Unveiling the complex vibronic structure of canonical adenine cation

03.07.2018 | Hong Yan Zhao; Kai-Chung Lau; Gustavo Adolfo Garcia; Laurent Nahon; Stephane Carniato; Lionel Poisson; Martin Schwel ..., Physical Chemistry Chemical Physics, 2018

Adenine, a DNA base, exists under several tautomers and isomers that are closely lying in energy and that may form a mixture upon vaporization of solid adenine. Indeed, it is challenging to bring adenine in the gas phase, especially as a unique tautomer. The experimental conditions were tuned to ...

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Highly responsive hydrazine sensors based on donor-acceptor perylene diimides: impact of electron-donating groups

03.07.2018 | Yongwei Huang; Shasha Zhang; Guangcai Zhong; Chunli Li; Zhonghua Liu; Dongzhu Jin, Physical Chemistry Chemical Physics, 2018

Three high-performance hydrazine sensing devices have been developed based on donor-acceptor perylenediimides (PDIs) with strongly electron-donating piperidinyl (PDI-PY), pyrrolidinyl (PDI-PI) and n-hexylamino (PDI-HE) as substituents at perylene core. These PDIs devices, compared with reported ...

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