Search results for "Ih"
showing 10 items of 9382 documents
Evolution of Free Volumes in Polycrystalline BaGa2O4 Ceramics Doped with Eu3+ Ions
2021
H.K. and Y.K. would like to thank A. Ingram for assistance in PAL experiments. The authors thank E.A. Kotomin and M. Brik for the many useful discussions. The research was (partly) performed in the Institute of Solid State Physics, University of Latvia ISSP UL. ISSP UL as the Center of Excellence is supported through the Framework Program for European universities Union Horizon 2020, H2020-WIDESPREAD-01–2016–2017-TeamingPhase2 under Grant Agreement No. 739508, CAMART2 project.
Search for the decayB¯0→Λc+p¯pp¯
2014
We report a search for the decay B^0 → Λ^+_cppp. Using a data sample of 471×10^6 BB pairs collected with the BABAR detector at the PEP-II2 storage ring at SLAC, we find no events and set an upper limit on the branching fraction B(B^0 → Λ^+_cppp)×^(B(Λ^+_c→pK^−π^+))_(0.050) <2.8×10^(−6) at 90% C.L., where we have normalized B(Λ^+_c → pK^−π^+) to the world average value.
Rap-imago rap-artisti Cheekin lyriikoissa
2014
Rap-musiikki on noussut muutaman viimeksi kuluneen vuoden aikana hyvin suosituksi Suomessa. Yksi suosituimmista ja tunnetuimmista rap-artisteista on artistinimeä Cheek käyttävä Jare Tiihonen. Cheek on julkaissut musiikkia yli kymmenen vuoden ajan ja hänen tuotantonsa on pääosin suomenkielistä. Cheekin tekstejä on jonkin verran tarkasteltu kielitieteellisissä tutkimuksissa, muttei imagonrakentamisen näkökulmasta. Yleisesti ottaen suomirapia on tutkittu toistaiseksi vähän. Tutkimuksessani tarkastelin Cheekin lyriikoissaan rakentamaa imagoa. Tutkimuskysymysteni pohjalta selvitin, minkälaisin kielellisin keinoin Cheek rakentaa imagoaan, minkälainen tämä rakentuva imago on ja kuinka kielen keino…
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
2020
| openaire: EC/H2020/838996/EU//RealNanoPlasmon Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework can be prohibitively costly for large systems. To alleviate this problem, we present here an ECD implementation within the projector augmented-wave method in a real-time-propagation TDDFT framework in the open-source GPAW code. Our implementation supports both local atomic basis sets and real-space finite-difference representations of wave functions. We benchmark our implementation against an existin…
Density-Functional Theory on Graphs
2021
The principles of density-functional theory are studied for finite lattice systems represented by graphs. Surprisingly, the fundamental Hohenberg–Kohn theorem is found void, in general, while many insights into the topological structure of the density-potential mapping can be won. We give precise conditions for a ground state to be uniquely v-representable and are able to prove that this property holds for almost all densities. A set of examples illustrates the theory and demonstrates the non-convexity of the pure-state constrained-search functional. peerReviewed
Exploring Chemical Reactivity in Enzyme Catalyzed Processes Using QM/MM Methods: An Application to Dihydrofolate Reductase
2015
Enzymes are the catalysts used by living organisms to accelerate chemical processes under physiological conditions. In this chapter, we illustrate the current view about the origin of their extraordinary rate enhancement based on molecular simulations and, in particular, on methods based on the combination of Quantum Mechanics and Molecular Mechanics potentials which provide a solution to treat the chemical reactivity of these large and complex molecular systems. Computational studies on Dihydrofolate Reductase have been selected as a conductor wire to present the evolution and difficulties to model chemical reactivity in enzymes. The results discussed here show that experimental observatio…
2-[(1-Methyl-1H-pyrrol-2-yl)carbonyl-meth-yl]isoindoline-1,3-dione.
2009
The asymmetric unit of the title compound, C15H12N2O3, contains two almost identical molecules forming an nearly C2-symmetric dimeric pattern. The dihedral angles between the pyrrole ring and the phthalimide unit are 82.95&#8197;(8) and 86.57&#8197;(8)&#176; for the two molecules. Within such a dimer, the phthalimide units of the two molecules form a dihedral angle of 1.5&#8197;(5)&#176;.
Cover Feature: Triplet–Triplet Annihilation Upconversion in a MOF with Acceptor‐Filled Channels (Chem. Eur. J. 5/2020)
2019
6-Amino-1-benzyl-4-(4-chloro-phen-yl)-3-(4-pyrid-yl)-1,4-dihydro-pyrano[2,3-c]pyrazole-5-carbonitrile.
2008
The crystal structure of the title compound, C25H18ClN5O, was determined in the course of our studies on the synthesis of 1,4-dihydropyrano[2,3-c]pyrazole as an inhibitor of the p38 mitogen-activated protein kinase (MAPK). The compound was prepared via a base-catalysed synthesis from 1-benzyl-3-(4-pyridyl)-1H-pyrazol-5(4H)-one with p-chloroaldehyde and malononitrile. The crystal data obtained were used to generate a three-dimensional pharmacophore model for in silico database screening. The phenyl ring is disordered over two positions, with site occupancy factors of 0.55 and 0.45. The dihedral angles between the 1,4-dihydropyrano[2,3-c]pyrazole unit and the chlorophenyl and pyridine rings a…
cis-Aquabis[bis(diphenylphosphino)ethane-κ2 P,P′]chlororuthenium(II) hexafluorophosphate dichloromethane sesquisolvate hemihydrate
2006
In the title compound, [RuCl(C26H24P)2(H2O)]PF6·1.5CH2Cl2·0.5H2O, the complex RuII cation is in a slightly distorted octahedral environment, chelated by two bis(diphenylphosphino)ethane ligands, with a water molecule and a chloride anion in a mutually cis geometry completing the coordination.