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8.105 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Exploring Cation−π Interaction in the Complexes with B≡B Triple Bond: A DFT Study

20.04.2017 | Pradip K. Bhattacharyya, Journal of Physical Chemistry A, 2017

Density functional theory calculations on metal ion−π interactions in cation−π complexes of diboryne and sandwiches of diboryne and benzene formed via metal ions were performed to understand the strength of interaction in these complexes. Results suggest that apart from the smaller metal ions ...

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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory

19.04.2017 | Fabien Tran; Peter Blaha, Journal of Physical Chemistry A, 2017

Recently, exchange-correlation potentials in density functional theory were developed with the goal of providing improved band gaps in solids. Among them, the semilocal potentials are particularly interesting for large systems since they lead to calculations that are much faster than with hybrid ...

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Theoretical Investigation of Anion-Radical States of Edge-Oxidized Carbon Model Clusters

14.04.2017 | Oleksiy V. Khavryuchenko; Benjamin Frank, Journal of Physical Chemistry A, 2017

A set of flat carbon clusters and ultrashort carbon nanotubes in different anion-radical states was investigated by density functional theory and complete-active space self-consistent field methods. It was found that carbon nanoparticles with pervasively oxidized edges are extremely strong ...

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Water Solvent Effect on Theoretical Evaluation of 1H NMR Chemical Shifts: o-Methyl-Inositol Isomer

30.03.2017 | Hélio F. Dos Santos; Marcelo A. Chagas; Leonardo A. De Souza; Willian R. Rocha; Mauro V. De Almeida; Cleber P. A. An ..., Journal of Physical Chemistry A, 2017

In this paper, density functional theory calculations of nuclear magnetic resonance (NMR) chemical shifts for l-quebrachitol isomer, previously studied in our group, are reported with the aim of investigating in more detail the water solvent effect on the prediction of 1H NMR spectra. In order to ...

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Dissociative Photoionization of Dimethyl Carbonate: The More It Is Cut, the Bigger the Fragment Ion

30.03.2017 | Xiangkun Wu; Xiaoguo Zhou; Patrick Hemberger; Andras Bodi, Journal of Physical Chemistry A, 2017

The dissociation of internal energy selected dimethyl carbonate (DMC) cations was studied by imaging photoelectron photoion coincidence spectroscopy (iPEPICO) in the 10.3–12.5 eV photon energy range. Vibrational fine structure is observed in the ground state band of the threshold photoelectron ...

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An In Silico Study on the Isomers of Pentacene: The Case for Air-Stable and Alternative C22H14 Acenes for Organic Electronics

30.03.2017 | Leighton Jones; Long Lin, Journal of Physical Chemistry A, 2017

Pentacene is one of the most investigated candidates for organic thin film transistor (OTFT) applications over the last few decades even though it unstable in air (Eg = 1.80 eV), owing in part to its planar nature and high charge-transfer mobilities as both a single crystal (35 cm2 V–1 s–1) and ...

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Quantification of Thermodynamic Hydridicity of Hydride Complexes of Mn, Re, Mo, and W Using the Molecular Electrostatic Potential

30.03.2017 | K. S. Sandhya; Cherumuttathu H. Suresh, Journal of Physical Chemistry A, 2017

The molecular electrostatic potential (MESP) at the hydride nucleus, VH, is proposed as a powerful measure of the hydride donor ability (hydridicity) of metal hydride complexes. VH values have been determined for several group VI and group VII octahedral metal hydride complexes of Mo, W, Mn, and ...

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Ultrafast Excited-State Dynamics of Cytosine Aza-Derivative and Analogues

29.03.2017 | Zhongneng Zhou; Xueyao Zhou; Xueli Wang; Bin Jiang; Yongle Li; Jinquan Chen; Jianhua Xu, Journal of Physical Chemistry A, 2017

Excited state dynamics of 5-azacytosine (5-AC), 2,4-diamino-1,3,5-triazine (2,4-DT), and 2-amino-1,3,5-triazine (2-AT) were comprehensively investigated by steady state absorption, fluorescence, and femtosecond transient absorption measurements. Time-dependent density functional theory (TDDFT) ...

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Electronic Structures and OH-Induced Atmospheric Degradation of CF3NSF2: A Potential Green Dielectric Replacement for SF6

28.03.2017 | Lin Cheng; Xiaojuan Yu; Kun Zhao; Hua Hou; Baoshan Wang, Journal of Physical Chemistry A, 2017

Electronic structures of [(trifluoromethyl)imino]sulfur difluoride (CF3NSF2) and degradation mechanisms by hydroxyl radical have been investigated using density functional theory (M06-2X), the complete basis set quadratic CBS-Q, and the explicitly correlated coupled-cluster methods [CCSD(T)-F12]. ...

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Effects of Second-Metal (Al, V, Co) Doping on the NO Reactivity of Small Rhodium Cluster Cations

28.03.2017 | Shinichi Hirabayashi; Masahiko Ichihashi, Journal of Physical Chemistry A, 2017

Reactions of pure and doped rhodium cluster cations, RhnX+ (n = 2–6; X = Al, V, Co, Rh), with NO molecules were investigated at near-thermal energy using a guided ion beam tandem mass spectrometer. We found that the doping with Al and V increases the total reaction cross section mostly. Under ...

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