Search results for "TOMS"
showing 10 items of 1058 documents
Time propagation of the Kadanoff–Baym equations for inhomogeneous systems
2009
We have developed a time propagation scheme for the Kadanoff-Baym equations for general inhomogeneous systems. These equations describe the time evolution of the nonequilibrium Green function for interacting many-body systems in the presence of time-dependent external fields. The external fields are treated nonperturbatively whereas the many-body interactions are incorporated perturbatively using Phi-derivable self-energy approximations that guarantee the satisfaction of the macroscopic conservation laws of the system. These approximations are discussed in detail for the time-dependent Hartree-Fock, the second Born and the GW approximation.
A Combined Experimental and Theoretical Charge Density Study of the Chemical Bonding and Magnetism in 3-Amino-propanolato Cu(II) Complexes Containing…
2008
The experimental (100 K) and theoretical charge densities in the binuclear complexes [Cu2(ap)2(L)2] (ap = 3-aminopropanolate) 1 (L = nitrite), 2 (L = nitrate), and 3 (L = formate) have been examined. These complexes contain the same centrosymmetric alkoxy-bridged motif, where each strongly Jahn-Teller distorted Cu(II) ion is ligated to three O atoms and one N atom in a square-planar arrangement. This primary coordination sphere is augmented by a long contact with the O atom of a pendant L anion from an adjacent molecule in the crystal lattice. Topological analyses of the experimental and theoretical densities according to the quantum theory of atoms in molecules (QTAIM) are in excellent agr…
Chapter 33 Experimental human models of neuropathic pain
2006
Publisher Summary This chapter reviews human surrogate models of neuropathic pain that focus on the mechanisms of symptom generation. A vast array of human surrogate models exists for ongoing symptoms, for positive sensory symptoms, and for sensory loss. The chapter discusses that by design, human surrogate models of neuropathic pain involve a reversible modulation of the properties of the nociceptive system such as its acute plasticity (phase 2). They usually do not create a long-lasting and potentially irreversible modification (phase 3). The denervation and ectopic activity of phase 3 can be modeled to a certain extent by transient nerve compression–ischemia and by topical capsaicin. By …
Role of ambient light in the detection of contrast elements in digital dental radiography.
2018
Objective This study aimed to evaluate the effect of different ambient light levels on observer detection of small contrast differences in a contrast phantom by using a high-end liquid crystal display (LCD) monitor. Study Design An aluminum step wedge was converted into a contrast phantom by the addition of bore holes. Radiographic images of the contrast elements were presented to 20 observers. Images were displayed in random order under different ambient light levels (0, 50, 200, and 500 lux) twice, and the observers had to determine if contrast elements were visible. Sensitivity and specificity were determined to calculate areas under receiver operating characteristic curves and Friedmann…
Synthesis, structure and in vitro anticancer activity of Pd(II) complexes of mono- and bis-pyrazolyl-s-triazine ligands
2020
Abstract The square planar complexes [Pd(MPT)Cl2] (1) and [Pd(BPT)Cl]ClO4 (2) were synthesized by the reaction of the 4,4′-(6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl)dimorpholine (MPT) and N-methyl-N-phenyl-4,6-di(1H-pyrazol-1-yl)-1,3,5-triazin-2-amine (BPT) ligands with PdCl2 (1:1) in acetone under thermal conditions, respectively. In complex 1, the Pd(II) ion is coordinated with the MPT ligand as a bidentate NN-chelate, augmented with two chloride ligands in cis positions. In complex 2, the Pd(II) ion is coordinated with the BPT ligand as a tridentate N-chelate in a pincer fashion, together with one chloride ligand. Hirshfeld analysis indicated that complex 1 is packed with…
Molecular and supramolecular structures of self-assembled Cu(II) and Co(II) complexes with 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-…
2020
Abstract The molecular and supramolecular structures of [Cu(PTM)Cl2]∗0.75MeOH (1), [Co(PTM)Cl2]; (2A) and [Co(PTM)Cl2(EtOH)]; (2B) complexes, where PTM is 4,4’-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-1,3,5-triazine-2,4-diyl]dimorpholine, were presented. In complexes 1 and 2A, the Cu(II) and Co(II) are tetra-coordinated with a distorted tetrahedral coordination environment. In case of complex 2B, an additional ethanol molecule is found coordinated with Co(II) leading to a highly distorted penta-coordinated Co(II) complex. In all cases, the PTM ligand is acting as a bidentate NN-chelate. Hirshfeld surface analysis indicated the importance of H⋯H (49.0–55.1%), Cl⋯H (18.8–20.5%) and O⋯H (8.3–9.9%) co…
[1,2,3]Triazolo[1,5-a]pyridines. A theoretical (DFT) study of the ring-chain isomerization
2008
The ring opening isomerization of [1,2,3]triazolo[1,5-a]pyridines to the corresponding 2-pyridyl derivatives has been studied by means of DFT calculations at the B3LYP/6-31+G(d,p) computational level. The effect of the substitution as well as those of protonation, deprotonation, and lithiation on different positions has been studied. The electronic characteristics of the optimized structures have been analyzed by means of the Atoms In Molecules (AIM), Electron Localization Function (ELF), Molecular Electrostatic Potential (MEP), and Natural Bond Orbital (NBO) methodologies. © 2008 Elsevier Ltd. All rights reserved.
Biofabrication of biosilica-glass by living organisms
2008
Biosilicification is an evolutionarily old and widespread type of biomineralization both in unicellular and multicellular organisms, including sponges, diatoms, radiolarians, choanoflagellates, and higher plants. In the last few years combined efforts in molecular biology, cell biology, and inorganic and analytical chemistry have allowed the first insight into the molecular mechanisms by which these organisms form an astonishing variety of siliceous structures that cannot be achieved by chemical methods. Here we report about the present stage of knowledge on structure, biochemical composition, and mechanisms of biosilica formation, focusing our attention particularly on sponges because of t…
The importance of a highly active and DeltapH-regulated diatoxanthin epoxidase for the regulation of the PS II antenna function in diadinoxanthin cyc…
2005
The present study focuses on the regulation of diatoxanthin (Dtx) epoxidation in the diadinoxanthin (Ddx) cycle containing algae Phaeodactylum tricornutum, Thalassiosira pseudonana, Cyclotella meneghiniana and Prymnesium parvum and its significance for the control of the photosystem II (PS II) antenna function. Our data show that Dtx epoxidase can exhibit extremely high activities when algal cells are transferred from high light (HL) to low light (LL). Under HL conditions, Dtx epoxidation is strongly inhibited by the light-driven proton gradient. Uncoupling of the cells during HL illumination restores the high epoxidation rates observed during LL. In Ddx cycle containing algae, non-photoche…
Innovative and Applied Research in Biology: Proceedings
2022
The collection contains SCIENTIFIC articles on the topics of the LU 80 conference reports. The main focus is on innovative and applied research in biology and interdisciplinary fields.