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Evidence for the natural origins of anomalously high chromium levels in soils of the Cecina Valley (Italy)

26.05.2018 | Eliana Tassi; Martina Grifoni; Fabrizio Bardelli; Giuliana Aquilanti; Sonia La Felice; Antonella Iadecola; Pierfranc ..., Journal of Environmental Monitoring, 2018

The problem of high levels of chromium is one of the most important issue in soils of Mediterranean area, in particular those deriving from ophiolitic parent materials. Very often chromium concentration is greater than the threshold values of legislation on soil pollution and the knowledge of the ...


Towards reliable references for electron paramagnetic resonance parameters based on quantum chemistry: the case of verdazyl radicals

26.05.2018 | Anja Massolle; Thomas Dresselhaus; Steffen Eusterwiemann; Carsten Doerenkamp; Hellmut Eckert; Armido Studer; Johanne ..., Physical Chemistry Chemical Physics, 2018

We present an efficient and accurate computational procedure to calculate properties measurable by EPR spectroscopy. We simulate a molecular dynamics (MD) trajectory by employing the quantum mechanically derived force field (QMDFF) [S. Grimme, J. Chem. Theory Comput., 2014, 10, 4497] and sample ...


Noncompetitive homogeneous immunodetection of small molecules based on beta-glucuronidase complementation

26.05.2018 | Jiulong Su; Jinhua Dong; Tetsuya Kitaguchi; Yuki Ohmuro-Matsuyama; Hiroshi Ueda, Analyst, 2018

In this study, a novel noncompetitive homogeneous immunoassay for antigen detection was developed. We utilized β-glucuronidase (GUS), a homotetrameric enzyme, the assembly of all of whose subunits is necessary to attain its activity. By using a mutant GUS (GUSm), wherein the dimerization of ...


Effect of GCAA stabilizing loops on three- and four-way intramolecular junctions

26.05.2018 | Carolyn E. Carr; Luis A. Marky, Physical Chemistry Chemical Physics, 2018

Tetraloops are a common way of changing the melting behavior of a DNA or RNA structure without changing the sequence of the stem. Because of the ubiquitous nature of tetraloops, our goal is to understand the effect a GCAA tetraloop, which belongs to the GNRA family of tetraloops, has on the ...


Ultrafast intersystem crossing for nitrophenols: ab initio nonadiabatic molecular dynamics simulation

26.05.2018 | Chao Xu; Feng Long Gu; Chaoyuan Zhu, Physical Chemistry Chemical Physics, 2018

Ultrafast intersystem crossing mechanisms for two p- and m-nitrophenol groups (PNP and MNP) have been investigated using ab initio nonadiabatic molecular dynamics simulations at the 6SA-CASSCF level of theory. Trajectory surface hopping simulation has been performed within an intersystem crossing ...


Revisiting lifetimes from transient electrical characterization of thin film solar cells; a capacitive concern evaluated for silicon, organic and perovskite devices

26.05.2018 | David Kiermasch; Andreas Baumann; Mathias Fischer; Vladimir Dyakonov; Kristofer Tvingstedt, Energy & Environmental Science, 2018

The lifetime of photogenerated charge carriers is one of the most important parameters in solar cells, as it rules the recombination rate that defines the open circuit voltage and the required minimum extraction time. It is therefore also one of the most discussed factors in all photovoltaic ...


Necessary and sufficient conditions for the successful three-phase photocatalytic reduction of CO2 by H2O over heterogeneous photocatalysts

26.05.2018 | Kentaro Teramura; Tsunehiro Tanaka, Physical Chemistry Chemical Physics, 2018

Artificial photosynthesis has recently drawn an increasing amount of attention due to the fact that it allows for direct solar-to-chemical energy conversion. However, one of the basic steps of this process, namely the reduction of CO2 by H2O to afford O2 and CO2 reduction products (CO2RPs) such ...


Photodissociation of CF2ICF2I in solid para-hydrogen: infrared spectra of anti- and gauche-˙C2F4I radicals

26.05.2018 | Karolina Anna Haupa; Manho Lim; Yuan-Pern Lee, Physical Chemistry Chemical Physics, 2018

The photolysis of 1,2-diiodotetrafluoroethane (CF2ICF2I) has served as a prototypical system in ultrafast reaction dynamics. Even though the intermediates, anti- and gauche-iodotetrafluoroethyl (˙C2F4I) radicals, have been characterized with electron diffraction and X-ray diffraction, their ...


Pillars of crystal engineering: crystal energies and symmetry operators

26.05.2018 | A. Gavezzotti, CrystEngComm, 2018

Interaction energies in molecular systems endowed with three-dimensional long range symmetry, i.e. crystals, are electromagnetic in nature and can be calculated by quantum mechanical methods. Approximate schemes are also available. Total lattice energies are compared, with some restriction, to ...


U- to Z-shape isomerization in a Pt2Ag2 framework containing pyridyl-NHC ligands

26.05.2018 | Shinnosuke Horiuchi; Sangjoon Moon; Eri Sakuda; Akitaka Ito; Yasuhiro Arikawa; Keisuke Umakoshi, Dalton Transactions, 2018

Synthesis and isomerization of a heteropolynuclear Pt2Ag2 complex containing pyridyl N-heterocyclic carbene (NHC) ligands are reported. The Pt2Ag2 complex could take two geometrical isomers possessing a twisted U-shaped structure and a Z-shaped structure. The rate of the isomerization reaction ...


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