Search results for "CATIONS"
showing 10 items of 10791 documents
Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 …
2017
Benchmark scalar-relativistic coupled-cluster calculations for dissociation energies of the 20 diatomic molecules containing 3d transition metals in the 3dMLBE20 database ( J. Chem. Theory Comput. 2015 , 11 , 2036 ) are reported. Electron correlation and basis set effects are systematically studied. The agreement between theory and experiment is in general satisfactory. For a subset of 16 molecules, the standard deviation between computational and experimental values is 9 kJ/mol with the maximum deviation being 15 kJ/mol. The discrepancies between theory and experiment remain substantial (more than 20 kJ/mol) for VH, CrH, CoH, and FeH. To explore the source of the latter discrepancies, the …
MD Simulation Investigation on the Binding Process of Smoke-Derived Germination Stimulants to Its Receptor
2019
Karrikins (KARs) are a class of smoke-derived seed germination stimulants with great significance in both agriculture and plant biology. By means of direct binding to the receptor protein KAI2, the compounds can initiate the KAR signal transduction pathway, hence triggering germination of the dormant seeds in the soil. In the research, several molecular dynamics (MD) simulation techniques were properly integrated to investigate the binding process of KAR1 to KAI2 and reveal the details of the whole binding event. The calculated binding free energy, -7.00 kcal/mol, is in good agreement with the experimental measurement, -6.83 kcal/mol. The obtained PMF profile indicates the existence of thre…
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces
2020
International audience; Understanding the structure of the water/metal interfaces plays an important role in many areas ranging from surface chemistry to environmental processes. The size, required phase-space sampling, and the slow diffusion of molecules at the water/metal interfaces motivate the development of accurate force fields. We develop and parametrize GAL19, a novel force field, to describe the interaction of water with two facets (111 and 100) of five metals (Pt, Pd, Au, Ag, Cu). To increase transferability compared to its predecessor GAL17, the water–metal interaction is described as a sum of pairwise terms. The interaction energy has three contributions: (i) physisorption is de…
High Gradient Performance of an S-Band Backward Traveling Wave Accelerating Structure for Medical Hadron Therapy Accelerators
2018
The high-gradient performance of an accelerating structure prototype for a medical proton linac is presented. The structure was designed and built using technology developed by the CLIC collaboration and the target application is the TULIP (Turning Linac for Proton therapy) proposal developed by the TERA foundation. The special feature of this design is to produce gradient of more than 50 MV /m in low-β accelerating structures (v/c=0.38). The structure was tested in an S-band test stand at CERN. During the tests, the structure reached over above 60 MV/m at 1.2 μs pulse length and breakdown rate of about 5x10⁻⁶ bpp. The results presented include ultimate performance, long term behaviour and …
Les enjeux de la sécurité des objets connectés et applications de santé
2016
International audience; The challenges of security of connected objects and health applicationsThe market for connected objects and health applications is booming and is expected to be several billion euros in revenue in the coming years. Their development will have a similar impact to what we experienced with the development of internet earlier this century but even more it should disrupt the organization of our health system, profoundly change the management of care and revolutionize prevention, but it could also call into question medical confidentiality and protection of personal data. This article analyses the societal implications of OCS, the need for a dual medical and ethical evalua…
A cyanide and hydroxo-bridged nanocage: a new generation of coordination clusters.
2013
International audience; Combining serendipitously-formed hydroxo-clusters, [CoII3(OH)(piv)4(L)]+ (where L = MeCN or Hpiv), with assembling cyanide building block, [FeIII(Tp)(CN)3]−, has led to an unprecedented architecture where polymetallic cobalt clusters and blocked tris-cyanide iron complexes define the apexes of a unique magnetic cubic nanocage.
Viewpoint: Atomic-Scale Design Protocols toward Energy, Electronic, Catalysis, and Sensing Applications
2019
Nanostructured materials are essential building blocks for the fabrication of new devices for energy harvesting/storage, sensing, catalysis, magnetic, and optoelectronic applications. However, because of the increase of technological needs, it is essential to identify new functional materials and improve the properties of existing ones. The objective of this Viewpoint is to examine the state of the art of atomic-scale simulative and experimental protocols aimed to the design of novel functional nanostructured materials, and to present new perspectives in the relative fields. This is the result of the debates of Symposium I "Atomic-scale design protocols towards energy, electronic, catalysis…
The MIRS computer package for modeling the rovibrational spectra of polyatomic molecules
2003
International audience; The MIRS spectroscopic software for the modeling of ro-vibrational spectra of polyatomic molecules is presented. It is designed for the global treatment of complex band systems of molecules to take full account of symmetry properties. It includes e cient algorithms based on the irreducible tensor formalism. Predictions and simultaneous data fi tting (positions and intensities) are implemented as well as advanced options related to group theory algebra. Illustrative examples on CH3D, CH4, CH3Cl and PH3 are reported and the present status of data available is given. It is written in C++ for standard PC computer operating under Windows. The full package including on-lin…
A comprehensive in situ and remote sensing data set from the Arctic CLoud Observations Using airborne measurements during polar Day (ACLOUD) campaign
2019
The Arctic CLoud Observations Using airborne measurements during polar Day (ACLOUD) campaign was carried out north-west of Svalbard (Norway) between 23 May and 6 June 2017. The objective of ACLOUD was to study Arctic boundary layer and mid-level clouds and their role in Arctic amplification. Two research aircraft (Polar 5 and 6) jointly performed 22 research flights over the transition zone between open ocean and closed sea ice. Both aircraft were equipped with identical instrumentation for measurements of basic meteorological parameters, as well as for turbulent and radiative energy fluxes. In addition, on Polar 5 active and passive remote sensing instruments were installed, while Polar 6 …
Digital thermal monitoring of the Amazon forest: an intercomparison of satellite and reanalysis products
2015
Remote sensing and climate digital products have become increasingly available in recent years. Access to these products has favored a variety of Digital Earth studies, such as the analysis of the impact of global warming over different biomes. The study of the Amazon forest response to drought has recently received particular attention from the scientific community due to the occurrence of extreme droughts and anomalous warming over the last decade. This paper focuses on the differences observed between surface thermal anomalies obtained from remote sensing moderate resolution imaging spectroradiometer (MODIS) and climatic (ERA-Interim) monthly products over the Amazon forest. With a few e…