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8.262 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Semilocal Exchange Energy Functional for Two-Dimensional Quantum Systems: A Step Beyond Generalized Gradient Approximations

16.06.2017 | Subrata Jana; Prasanjit Samal, Journal of Physical Chemistry A, 2017

Semilocal density functionals for the exchange-correlation energy of electrons are extensively used as they produce realistic and accurate results for finite and extended systems. The choice of techniques plays a crucial role in constructing such functionals of improved accuracy and efficiency. ...

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Cytosine Iminyl Radical (cytN•) Formation via Electron-Induced Debromination of 5-Bromocytosine: A DFT and Gaussian 4 Study

16.06.2017 | Anil Kumar; Michael D. Sevilla, Journal of Physical Chemistry A, 2017

Halogen-substituted pyrimidines, such as 5-bromouracil and 5-iodouracil, have been used as radio therapeutic (RT) agents in cancer treatment. The radiosensitizing activity of 5-bromouracil is attributed to its reaction with electron which produce the highly reactive uracil-5-yl radical by ...

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Solvent Effects on Optical Rotation: On the Balance between Hydrogen Bonding and Shifts in Dihedral Angles

16.06.2017 | Shokouh Haghdani; Bård Helge Hoff; Henrik Koch; Per-Olof Åstrand, Journal of Physical Chemistry A, 2017

Optical rotations of several conformers of four fluorinated molecules containing the 1-naphthalene or 4-(benzyloxy)phenyl group at the stereocenter have been calculated both in the gas phase and in an aqueous environment. For the compounds containing the 4-(benzyloxy)phenyl group, solvent effects ...

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Mechanism of Photocatalytic Water Splitting with Graphitic Carbon Nitride: Photochemistry of the Heptazine–Water Complex

16.06.2017 | Johannes Ehrmaier; Tolga N. V. Karsili; Andrzej L. Sobolewski; Wolfgang Domcke, Journal of Physical Chemistry A, 2017

Impressive progress has recently been achieved in photocatalytic hydrogen evolution with polymeric carbon nitride materials consisting of heptazine building blocks. However, the fundamental mechanistic principles of the catalytic cycle are as yet poorly understood. Here, we provide ...

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Cl-Loss Dynamics of Vinyl Chloride Cations in the B2A″ State: Role of the C2A′ State

16.06.2017 | Xiangkun Wu; Manman Wu; Xiaofeng Tang; Xiaoguo Zhou; Shilin Liu; Fuyi Liu; Liusi Sheng, Journal of Physical Chemistry A, 2017

The dissociative photoionization of vinyl chloride (C2H3Cl) in the 11.0–14.2 eV photon energy range was investigated using threshold photoelectron photoion coincidence (TPEPICO) velocity map imaging. Three electronic states, namely, A2A′, B2A″, and C2A′, of the C2H3Cl+ cation were prepared, and ...

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Polarized Raman and Infrared Spectroscopy and ab Initio Calculation of Palmitic and Stearic Acids in the Bm and C Forms

15.06.2017 | L. F. L. da Silva; T. Andrade-Filho; P. T. C. Freire; J. Mendes Filho; J. G. da Silva Filho; G. D. Saraiva; S. G. C. ..., Journal of Physical Chemistry A, 2017

A complete experimental study on the vibrational properties of palmitic and stearic acids crystallized in the Bm and C forms, both belonging to the monoclinic system with the P21/a (C2h5) space group, through polarized Raman and infrared spectroscopy, is reported in this paper. Density functional ...

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QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor

14.06.2017 | Lingling Wang; Guo Huan; Roya Momen; Alireza Azizi; Tianlv Xu; Steven R. Kirk; Michael Filatov; Samantha Jenkins, Journal of Physical Chemistry A, 2017

A quantum theory of atoms in molecules (QTAIM) and stress tensor analysis was applied to analyze intramolecular interactions influencing the photoisomerization dynamics of a light-driven rotary molecular motor. For selected nonadiabatic molecular dynamics trajectories characterized by markedly ...

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Substitution Effects on the Photoinduced Charge-Transfer Properties of Novel Perylene-3,4,9,10-tetracarboxylic Acid Derivatives

14.06.2017 | Damla Inan; Rajeev K. Dubey; Nick Westerveld; Jorrit Bleeker; Wolter F. Jager; Ferdinand C. Grozema, Journal of Physical Chemistry A, 2017

We report here the synthesis and photophysical study of a series of electron donor–acceptor molecules, in which electron-donating 4-methoxyphenoxy groups are attached to the 1,7-bay positions of four different perylene tetracarboxylic acid derivatives, namely, perylene tetraesters 1, perylene ...

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Structure and Dissociation Pathways of Protonated Tetralin (1,2,3,4-Tetrahydronaphthalene)

14.06.2017 | Martin Vala; Jos Oomens; Giel Berden, Journal of Physical Chemistry A, 2017

The infrared multiple-photon dissociation (IRMPD) spectrum of protonated tetralin (1,2,3,4-tetrahydronaphthalene, THN) has been recorded using an infrared free electron laser coupled to a Fourier transform ion cyclotron mass spectrometer. IR-induced fragmentation of the protonated parent [THN + ...

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Calculation of 125Te NMR Chemical Shifts at the Full Four-Component Relativistic Level with Taking into Account Solvent and Vibrational Corrections: A Gateway to Better Agreement with Experiment

14.06.2017 | Irina L. Rusakova; Yuriy Yu. Rusakov; Leonid B. Krivdin, Journal of Physical Chemistry A, 2017

Four-component relativistic calculations of 125Te NMR chemical shifts were performed in the series of 13 organotellurium compounds, potential precursors of the biologically active species, at the density functional theory level under the nonrelativistic and four-component fully relativistic ...

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