Search results for "molecular system"
showing 10 items of 44 documents
Guidelines to design new spin crossover materials
2010
International audience; This review focuses on new families of spin crossover (SCO) complexes based on polynitrile anions as new anionic ligands or on polyazamacrocycles as neutral macrocyclic ligands. We have shown that the structural and electronic characteristics (original coordination modes and high electronic delocalization) of the polynitrile anions can be tuned by slight chemical modifications such as substitution of functional groups or variation of the negative charge to design new discrete or polymeric SCO systems.In our ongoing work on the design of new molecular systems based on new ligands that can be fine-tuned via chemical modifications, another promising way which has been r…
Precise measurement of 1H 90° pulse in solid-state NMR spectroscopy for complex and heterogeneous molecular systems
2007
The 90 degrees pulse calibration is essential in NMR spectroscopy to prevent artefacts in the liquid state or to enhance cross-polarization efficiency in the solid state. We verified pulse-angle (PA) errors due to circuit impedances in solid-state NMR and suggested a possible solution to prevent the inconvenience of PA errors. The classic pulse sequences used to calibrate (1)H 90 degrees pulse lengths by direct detection of protons or by cross-polarization were modified in order to replace single (1)H pulses with (1)H pulse trains. Pulse trains were found to decrease the effect of PA imperfections in the calibration of basic pulses (i.e. 90 degrees and 180 degrees ) for a number of organic …
Near-infrared photochemistry assisted by upconverting nanoparticles
2019
Abstract Upconverting nanoparticles (UCNPs) combine unique optical and imaging properties with high chemical and biological stability. The capability of UCNPs to emit visible light upon near-infrared light excitation, in an anti-Stokes fashion, is extremely attractive for the design of light-responsive nanomaterials whose action can be controlled spatially and temporally. In this chapter, we analyze the most promising approaches developed so far to functionalize the surface of UCNPs with photoactivatable organic and inorganic molecular systems. In particular, we emphasize the key advances in the design of upconverting nanosystems that exploit bioactive transition metal complexes.
Species identification of the psammophilous tenebrionid beetles Phaleria acuminata Juster, 1852 and Phaleria bimaculata (Linnaeus, 1767) from central…
2013
Dominating global arid environments, from desert to coastal dunes, most Tenebrionidae are highly specific in their habitat preferences and display limited dispersal potential, thus exhibiting a remarkable degree of regional genetic and morphological differentiation. The tenebrionid genus Phaleria is speciose and widely distributed, with P. acuminata and P. bimaculata having a wide Mediterranean distribution, with numerous morphological differentiations at population level, often described as different taxa of doubtful taxonomical significance. In order to investigate the variability of the central Mediterranean populations of P. bimaculata and P. acuminata and to compare the results obtaine…
Nothodissotis (Melastomataceae), a new genus from Atlantic Central Africa, including the new species N. alenensis from Equatorial Guinea
2019
Based on morphological and phylogenetic evidence, a new genus of Melastomataceae (Melastomateae), Nothodissotis Veranso-Libalah & G.Kadereit, gen. nov., is described from Atlantic Central Africa. Nothodissotis is distinguished from other African Melastomateae genera by its calyx-lobes that are notched at apex and asymmetrical (vs. entire and symmetrical). Nothodissotis includes two species: the type species N.barteri (Hook.f.) Veranso-Libalah & G.Kadereit, comb. nov. (syn. Dissotisbarteri Hook.f.), and the new species N.alenensis Veranso-Libalah & O. Lachenaud, sp. nov., described and illustrated here. Both species are restricted to open vegetation on rock outcrops w…
Computing the position-spread tensor in the CAS-SCF formalism II: Spin partition
2016
Abstract The Spin-Partitioned (SP) Total Position-Spread (TPS) tensor provides finer insights that supplement the information conveyed in the Spin-Summed (SS) TPS. The calculation of the SP-TPS has been implemented in the MOLPRO code for CAS-SCF wavefunctions allowing the study of electron (de) localization in relatively large molecular systems where the FCI treatment is rather unfeasible. An illustrative example considering one-dimensional Be wires is given as an application of the formalism.
Approximate treatment of higher excitations in coupled-cluster theory.
2005
The possibilities for the approximate treatment of higher excitations in coupled-cluster (CC) theory are discussed. Potential routes for the generalization of corresponding approximations to lower-level CC methods are analyzed for higher excitations. A general string-based algorithm is presented for the evaluation of the special contractions appearing in the equations specific to those approximate CC models. It is demonstrated that several iterative and noniterative approximations to higher excitations can be efficiently implemented with the aid of our algorithm and that the coding effort is mostly reduced to the generation of the corresponding formulas. The performance of the proposed and …
Optimized time-dependent perturbation theory for pulse-driven quantum dynamics in atomic or molecular systems
2003
We present a time-dependent perturbative approach adapted to the treatment of intense pulsed interactions. We show there is a freedom in choosing secular terms and use it to optimize the accuracy of the approximation. We apply this formulation to a unitary superconvergent technique and improve the accuracy by several orders of magnitude with respect to the Magnus expansion.
Photomagnetism of Molecular Systems
2001
This article reviews various classes of transition metal compounds which display in the solid state light sensitive electronic structure modifications accompanied by drastic changes of their magnetic and/or optical properties, i.e., photomagnetism. Selected examples from this rapidly expanding field, include spin crossover, stilbenoid and nitrosyl complexes, as well as Prussian blue analogues.