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6.958 Aktuelle Fachpublikationen in Journal of Physical Chemistry A

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Structure, NMR and Electronic Spectra of [m.n]Paracyclophanes with Varying Bridges Lengths (m, n = 2–4)

29.01.2016 | Taye B. Demissie; Helena Dodziuk; Jacek Waluk; Kenneth Ruud; Mariusz Pietrzak; Volha Vetokhina; Sławomir Szymański; ..., Journal of Physical Chemistry A, 2016

Extending our earlier studies on cyclophanes, we here report the structure, chemical shifts, spin–spin coupling constants, absorption and emission properties of [m.n]paracyclophanes, m, n = 2–4, obtained using a combination of experimental and computational techniques. Accurate values of proton ...

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Identification of Multiple Water–Iodide Species in Concentrated NaI Solutions Based on the Raman Bending Vibration of Water

29.01.2016 | Matthieu Besemer; Rob Bloemenkamp; Freek Ariese; Henk-Jan van Manen, Journal of Physical Chemistry A, 2016

The influence of aqueous electrolytes on the water bending vibration was studied with Raman spectroscopy. For all salts investigated (NaI, NaBr, NaCl, and NaSCN), we observed a nonlinear intensity increase of the water bending vibration with increasing concentration. Different lasers and a ...

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A New Nitrogenase Mechanism Using a CFe8S9 Model: Does H2 Elimination Activate the Complex to N2 Addition to the Central Carbon Atom?

28.01.2016 | Michael L. McKee, Journal of Physical Chemistry A, 2016

A truncated model of the FeMo cofactor is used to explore a new mechanism for the conversion of N2 to NH3 by the nitrogenase enzyme. After four initial protonation/reduction steps, the H4CFe8S9 cluster has two hydrogen atoms attached to sulfur, one hydrogen bridging two iron centers and one ...

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Structures and Properties of the Products of the Reaction of Lanthanide Atoms with H2O: Dominance of the +II Oxidation State

28.01.2016 | Tanya C. Mikulas; Mingyang Chen; Zongtang Fang; Kirk A. Peterson; Lester Andrews; David A. Dixon, Journal of Physical Chemistry A, 2016

The reactions of lanthanides with H2O have been studied using density functional theory with the B3LYP functional. H2O forms an initial Lewis acid–base complex with the lanthanides exothermically with interaction energies from −2 to −20 kcal/mol. For most of the Ln, formation of HLnOH is more ...

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Biomolecule Analogues 2-Hydroxypyridine and 2-Pyridone Base Pairing on Ice Nanoparticles

28.01.2016 | Peter Rubovič; Andriy Pysanenko; Jozef Lengyel; Dana Nachtigallová; Michal Fárník, Journal of Physical Chemistry A, 2016

Ice nanoparticles (H2O)N, N ≈ 450 generated in a molecular beam experiment pick up individual gas phase molecules of 2-hydroxypyridine and 2-pyridone (HP) evaporated in a pickup cell at temperatures between 298 and 343 K. The mass spectra of the doped nanoparticles show evidence for generation of ...

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Theoretical Investigation of the Electronic Structure and Spectra of Mg2+He and Mg+He

28.01.2016 | M. Bejaoui; J. Dhiflaoui; N. Mabrouk; R. El Ouelhazi; H. Berriche, Journal of Physical Chemistry A, 2016

The ground and many excited states of the Mg+He van der Waals molecular system have been explored using a one-electron pseudopotential approach. In this approach, effective potentials are used to consider the Mg2+ core and the electron–He effects. Furthermore, a core–core interaction is included. ...

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Oxidative Cleavage of the β-O-4 Linkage of Lignin by Transition Metals: Catalytic Properties and the Performance of Density Functionals

27.01.2016 | Jiaqi Wang; Lily Liu; Angela K. Wilson, Journal of Physical Chemistry A, 2016

The catalytic degradation of lignin is of considerable interest because the depolymerization of lignin to small molecules is the initial step for the conversion of lignin to biofuels and other useful chemicals. Because of the complex structure of lignin, methoxyethane was used in this study as a ...

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Transition Metal Complexes of Calix[4]arene: Theoretical Investigations into Small Guest Binding within the Host Cavity

27.01.2016 | Paul Murphy; Scott J. Dalgarno; Martin J. Paterson, Journal of Physical Chemistry A, 2016

The ability to selectively detect or store small molecules, such as gases, is of enormous commercial potential. Calixarenes have been studied extensively as host molecules; however, recent synthetic advances have seen the formation of new polymetallic calixarene clusters, which have not yet been ...

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DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces

27.01.2016 | Yoshio Nishimoto, Journal of Physical Chemistry A, 2016

Accounting for solvent effects in quantum chemical calculations is vital for the accurate description of potential energy surfaces in solution. In this study, we derive a formulation of the analytical first-order geometrical derivative of ground- and excited-state energies within the ...

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Probing Scattering Resonances in (Ultra)Cold Inelastic NO–He Collisions

27.01.2016 | Jolijn Onvlee; Ad van der Avoird; Gerrit Groenenboom; Sebastiaan Y. T. van de Meerakker, Journal of Physical Chemistry A, 2016

We theoretically study inelastic collisions between NO radicals and He atoms at low collision energies, focusing on the occurrence of scattering resonances. We specifically investigate de-excitation of rotationally excited NO radicals (X 2Π1/2, v = 0, j = 3/2, f) at collision energies ranging ...

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