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The Versatile Personality of Beryllium: Be(O2)1–2 vs Be(CO)1–2

08.09.2017 | Isuru R. Ariyarathna; Evangelos Miliordos, Journal of Physical Chemistry A, 2017

To reveal the diverse chemistry of beryllium, we employ multireference methodologies to study the ground and several excited electronic states of the titled beryllium oxides and carbonyls. The two types of complexes serve as model systems to describe the various ways that beryllium can form ...


IR Spectroscopy of Protonated Acetylacetone and Its Water Clusters: Enol–Keto Tautomers and Ion→Solvent Proton Transfer

08.09.2017 | Daniel T. Mauney; Jonathon A. Maner; Michael A. Duncan, Journal of Physical Chemistry A, 2017

Protonated ions of acetylacetone, H+(Hacac), and their argon-tagged analogues are produced via a pulsed discharge and cooled in a supersonic expansion. These ions are mass analyzed, selected in a time-of-flight spectrometer, and studied with infrared laser photodissociation spectroscopy using the ...


Molecular Dynamics Simulations on the Behaviors of Hydrophilic/Hydrophobic Cyclic Peptide Nanotubes at the Water/Hexane Interface

08.09.2017 | Huifang Lin; Jianfen Fan; Peipei Weng; Xialan Si; Xin Zhao, Journal of Physical Chemistry A, 2017

In this work, nine kinds of amino acid residues, i.e., alanine (A), leucine (L), valine (V), isoleucine (I), tryptophan (W), glutamine (Q), threonine (T), serine (S), and cysteine (C), were selected to construct seven cyclic peptide nanotubes (CPNTs) with diverse hydrophilic/hydrophobic external ...


Competition between HO2 and H2O2 Reactions with CH2OO/anti-CH3CHOO in the Oligomer Formation: A Theoretical Perspective

08.09.2017 | Long Chen; Yu Huang; Yonggang Xue; Junji Cao; Wenliang Wang, Journal of Physical Chemistry A, 2017

Understanding Criegee chemistry has become one of the central topics in atmospheric studies recently. Ozonolysis of unsaturated hydrocarbons is believed to be an important pathway of secondary organic aerosol (SOA). However, the SOA formation mechanisms via Criegee chemistry are still poorly ...


Effect of Imidazole on the Electrochemistry of Zinc Porphyrins: An Electrochemical and Computational Study

08.09.2017 | Thai T. H. Tran; Guan-Ling Chen; Tuan K. A. Hoang; Ming-Yu Kuo; Yuhlong O. Su, Journal of Physical Chemistry A, 2017

In this study, the electrochemical behavior of zinc meso-substituted porphyrins in the presence of imidazole is examined by using both cyclic voltammetry (CV) and density functional theory (DFT) methods. The results show that the first half-wave oxidation potentials (1st E1/2) of zinc porphyrins ...


Ab Initio Studies on Spectroscopic Constants for the HAsO Molecule

08.09.2017 | Qiushuang Xu; Meishan Wang; Yanliang Zhao; Chuanlu Yang; Xiaoguang Ma, Journal of Physical Chemistry A, 2017

The anharmonic force fields and spectroscopic constants of the electronic ground state (X̃1A′) for the HAsO molecule are reported employing the MP2, B3LYP, B3P86, and B3PW91 methods with cc-pVQZ and cc-pV5Z basis sets. The calculated molecular geometries, rotational constants, vibrational ...


Isotherm-Based Thermodynamic Model for Solute Activities of Asymmetric Electrolyte Aqueous Solutions

08.09.2017 | Lucy Nandy; Cari S. Dutcher, Journal of Physical Chemistry A, 2017

Adsorption isotherm-based statistical thermodynamic models can be used to determine solute concentration and solute and solvent activities in aqueous solutions. Recently, the number of adjustable parameters in the isotherm model of Dutcher et al. J. Phys. Chem. A/C 2011, 2012, 2013 were reduced ...


Understanding the CO Dissociation in [Fe(CN)2(CO)2(dithiolate)]2– Complexes with Quantum Chemical Topology Tools

07.09.2017 | Alexandre Lebon; Pierre-Yves Orain; Antony Memboeuf, Journal of Physical Chemistry A, 2017

The active site of the [NiFe]-hydrogenase contains a pentacoordinated iron atom; therefore, a vacant coordination site is available for substrate binding. Nonetheless, most organometallic models of the [NiFe]-hydrogenase failed to reproduce this key feature of the active site. In order to ...


Investigation of Nonadiabatic Effects for the Vibrational Spectrum of a Triatomic Molecule: The Use of a Single Potential Energy Surface with Distance-Dependent Masses for H3+

07.09.2017 | Ralph Jaquet; Mykhaylo V. Khoma, Journal of Physical Chemistry A, 2017

The Journal of Physical Chemistry A DOI: 10.1021/acs.jpca.7b04703


Structural Differentiation between Layered Single (Ni) and Double Metal Hydroxides (Ni–Al LDHs) Using Wavelet Transformation

07.09.2017 | Matthew G. Siebecker; Donald L. Sparks, Journal of Physical Chemistry A, 2017

Layered double hydroxides (LDHs) are anionic clays important in disciplines such as environmental chemistry, geochemistry, and materials science. Developments in signal processing of extended X-ray absorption fine structure (EXAFS) data, such as wavelet transformation (WT), have been used to ...


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