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5.759 Aktuelle Fachpublikationen in Journal of Physical Chemistry A


Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

14.12.2014 | Ka Un Lao; John M. Herbert, Journal of Physical Chemistry A, 2014

We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent interactions. These methods combine an efficient, iterative, monomer-based approach to computing many-body polarization interactions with a two-body version of symmetry-adapted perturbation theory (SAPT). The ...


Structure–Property Relationships in an Iridium(III) Bis(Terpyridine) Complex with Extended Conjugated Side chains

12.12.2014 | Joachim Kübel; Andreas Winter; Ulrich S. Schubert; Benjamin Dietzek, Journal of Physical Chemistry A, 2014

Iridium(III) bis(terpyridine) complexes are known as excellent triplet emitters with emission lifetimes in the order of microseconds. We report the homoleptic complex [IrL2]3+ (L = 4′-(4–2,5-bis(octyloxy)-4-styrylphenyl)ethinyl)phenyl)-2,2′:6′,2″-terpyridine) that shows no detectable ...


Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 2. Kinetic Modeling and the Detailed Mechanism of Ring Closure

12.12.2014 | Grant J. McIntosh; Douglas K. Russell, Journal of Physical Chemistry A, 2014

The dominant formation mechanisms of chlorinated phenylacetylenes, naphthalenes, and phenylvinylacetylenes in relatively low pressure and temperature (∼40 Torr and 1000 K) pyrolysis systems are explored. Mechanism elucidation is achieved through a combination of theoretical and experimental ...


Vibrations of Bioionic Liquids by Ab Initio Molecular Dynamics and Vibrational Spectroscopy

12.12.2014 | Luana Tanzi; Paola Benassi; Michele Nardone; Fabio Ramondo, Journal of Physical Chemistry A, 2014

Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have ...


Extended Y-Rule Method for the Characterization of the Aromatic Sextets in Cata-Condensed Polycyclic Aromatic Hydrocarbons

12.12.2014 | Jorge O. Oña-Ruales; Yosadara Ruiz-Morales, Journal of Physical Chemistry A, 2014

The location, number, and migrating behavior of the sextets in the cata-condensed benzenoid polycyclic aromatic hydrocarbons with available bay regions have been determined by a new proposed topological methodology called the extended Y-rule. The precursor of this rule is the well-known Y-rule ...


Role of Hydrogen Abstraction Acetylene Addition Mechanisms in the Formation of Chlorinated Naphthalenes. 1. A Quantum Chemical Investigation

12.12.2014 | Grant J. McIntosh; Douglas K. Russell, Journal of Physical Chemistry A, 2014

The addition of chloroacetylene or tetrachlorovinylacetylene to 2,4,5-trichlorophenyl radicals, leading to the formation of tetra-, penta-, and hexachloronaphthalene congeners, has been explored at the M06-2X/6-311+G(3df,3p)//B3LYP/6-31G(d) level of theory. The accuracy of this method was ...


Carbon Dioxide Capture with the Ozone-like Polynitrogen Molecule Li3N3

12.12.2014 | Miquel Torrent-Sucarrat; António J. C. Varandas, Journal of Physical Chemistry A, 2014

In a very recent article (Chem.—Eur. J. 2014, 20, 6636), Olson et al. performed a theoretical study of the low-lying isomers of Li3N3 and found that two of the most stable structures show a novel N33– molecular motif, which possesses structural and chemical bonding features similar to ozone. We ...


Formation of 6-Methyl-1,4-dihydronaphthalene in the Reaction of the p-Tolyl Radical with 1,3-Butadiene under Single-Collision Conditions

12.12.2014 | Dorian S. N. Parker; Beni B. Dangi; Ralf. I. Kaiser; Adeel Jamal; Mikhail Ryazantsev; Keiji Morokuma, Journal of Physical Chemistry A, 2014

Crossed molecular beam reactions of p-tolyl (C7H7) plus 1,3-butadiene (C4H6), p-tolyl (C7H7) plus 1,3-butadiene-d6 (C4D6), and p-tolyl-d7 (C7D7) plus 1,3-butadiene (C4H6) were carried out under single-collision conditions at collision energies of about 55 kJ mol–1. 6-Methyl-1,4-dihydronaphthalene ...


Conjugation in and Optical Properties of 1-R-1,2-Diphospholes and 1-R-Phospholes

12.12.2014 | Sergey A. Katsyuba; Timur I. Burganov; Elena E. Zvereva; Almaz A. Zagidullin; Vasily A. Miluykov; Peter Lönnecke; Ev ..., Journal of Physical Chemistry A, 2014

The strength of conjugation between the diene moieties of 1-R-1,2-diphospholes and 1-R-phospholes and exocyclic phenyl groups of these P-heteroles has been quantitatively characterized by the use of Raman activities of the bands of the phenyl substituents. It is shown that conjugation in both ...


Identifying Key Residues for Protein Allostery through Rigid Residue Scan

11.12.2014 | Robert Kalescky; Jin Liu; Peng Tao, Journal of Physical Chemistry A, 2014

Allostery is a ubiquitous process for protein regulatory activity in which a binding event can change a protein’s function carried out at a distal site. Despite intensive theoretical and experimental investigation of protein allostery in the past five decades, effective methods have yet to be ...


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