Search results for "ONIOM"

Structural investigations on diorgano- and triorganotin(IV) derivatives of [meso-tetra(4-sulfonatophenyl)porphine]metal chlorides.

2006

Abstract Several new complexes of organotin(IV) moieties with MCln[meso-tetra(4-sulfonatophenyl)porphine], (R2Sn)2MCln[meso-tetra(4-sulfonatophenyl)-porphinate]s and (R3Sn)4MCln [meso-tetra(4-sulfonatophenyl)porphinate]s, [M = Fe(III), Mn(III): n = 1, R = Me, n-Bu; Ph; M = Sn(IV): n = 2, R = Me, n-Bu] have been synthesized and their solid state configuration investigated by infrared (IR) and Mossbauer spectroscopy, and by 1H and 13C NMR in D2O. The electron density on the metal ion coordinated inside the porphyrin ring is not influenced by the organotin(IV) moieties bonded to the oxygen atoms of the side chain sulfonatophenyl groups, as it has been inferred on the basis of Mossbauer spectro…

Capping Parallel β-Sheets of Acetyl(Ala)6NH2 with an Acetyl(Ala)5ProNH2 Can Arrest the Growth of the Sheet, Suggesting a Potential for Curtailing Amy…

2014

We present ONIOM calculations using B3LYP/d95(d,p) as the high level and AM1 as the medium level on parallel β-sheets containing four strands of Ac-AAAAAA-NH2 capped with either Ac-AAPAAA-NH2 or Ac-AAAPAA-NH2. Because Pro can form H-bonds from only one side of the peptide linkage (that containing the C═O H-bond acceptor), only one of the two Pro-containing strands can favorably add to the sheet on each side. Surprisingly, when the sheet is capped with AAPAAA-NH2 at one edge, the interaction between the cap and sheet is slightly more stabilizing than that of another all Ala strand. Breaking down the interaction enthalpies into H-bonding and distortion energies shows the favorable interaction…

H−ZSM-5 Modified Zeolite:  Quantum Chemical Models of Acidic Sites

2007

A ZSM-5 fragment, containing 52 tetrahedral moieties, each of them formed by one silicon or one aluminum atom surrounded by four oxygen atoms, was employed to model (52T systems) by quantum chemical calculations (i) the influence of the positions of the acidic sites on the energetics of 22 aluminum monosubstituted and bisubstituted 52T acidic zeolite (H-ZSM-5) systems and (ii) the local adsorption properties and acidic strength of the corresponding -OH sites. The energetics and the structural properties of simpler acid H-ZSM-5 systems containing only five Tetrahedral moieties (5T systems) were also modeled for comparison. B3LYP/6-31G(d,p) partial geometry optimization routines were performe…

N -Diphenylmethyl-2-propenamide: theoretical study of the structure and interaction with a DNA model system

2001

Abstract N -diphenylmethyl-2-propenamide (NDP) was synthesised and characterised. Pharmacological in vitro tests pointed out that NDP had a cytotoxic activity on a human ovarian carcinoma comparable to that of doxorubicin. Hypothesising that this in vitro cytotoxic activity could be mainly due to intercalating interactions, between the drug and DNA fragments, ab initio calculations, at the Hartree–Fock (HF) level, were performed on the structure, and on the conformational properties of NDP, whereas its interaction with an (AC)(TG) dinucleotide triphosphate duplex (DD) was studied by the ONIOM method, at HF and PM3 level for NDP and DD, respectively. The supposed intercalation process with t…

ONIOM study on the equilibrium geometries of some cyclopeptides

2003

Abstract The geometries of two octacyclopeptides, cyclo[( d -AmP- l -AmP) 4 ] (AmP=α-aminopentanoic acid) and cyclo[( d -Ala- l -Phe) 4 ] were obtained by DFT and ONIOM methods. The resulting data show a substantial agreement with a computing time about three times lower in the case of the ONIOM procedure. This can be exploited in the study of polymeric structures set up by cyclopeptidic monomeric units.

Measurement of edge residual stresses in glass by the phase-shifting method

2011

Abstract Control and measurement of residual stress in glass is of great importance in the industrial field. Since glass is a birefringent material, the residual stress analysis is based mainly on the photoelastic method. This paper considers two methods of automated analysis of membrane residual stress in glass sheets, based on the phase-shifting concept in monochromatic light. In particular these methods are the automated versions of goniometric compensation methods of Tardy and Senarmont. The proposed methods can effectively replace manual methods of compensation (goniometric compensation of Tardy and Senarmont, Babinet and Babinet–Soleil compensators) provided by current standards on th…

The experimental setup of the Interaction in Crystals for Emission of RADiation collaboration at Mainzer Mikrotron: Design, commissioning, and tests

2015

Silicon/germanium flat/bent crystals are thin devices able to efficiently deflect charged particle GeV-energy beams up to a few hundreds of μrad; moreover, high intensity photons can be efficiently produced in the so-called Multi-Volume Reflection (MVR) and Multiple Volume Reflections in One Crystal (MVROC) conditions. In the last years, the research interest in this field has moved to the dynamic studies of light negative leptons in the low energy range: the possibility to deflect negative particles and to produce high intensity γ sources via the coherent interactions with crystals in the sub-GeV energy range has been proved by the ICE-RAD (Interaction in Crystals for Emission of RADiation…

2015

In this study we present a hyperspectral flying goniometer system, based on a rotary-wing unmanned aerial vehicle (UAV) equipped with a spectrometer mounted on an active gimbal. We show that this approach may be used to collect multiangular hyperspectral data over vegetated environments. The pointing and positioning accuracy are assessed using structure from motion and vary from σ = 1° to 8° in pointing and σ = 0.7 to 0.8 m in positioning. We use a wheat dataset to investigate the influence of angular effects on the NDVI, TCARI and REIP vegetation indices. Angular effects caused significant variations on the indices: NDVI = 0.83–0.95; TCARI = 0.04–0.116; REIP = 729–735 nm. Our analysis high…

Rechnerunterstützte Auswertung elektromyographischer und goniometrischer Meßsignale mit statistischen Signalanalyseverfahren

1998

CCDC 280354: Experimental Crystal Structure Determination

2006

Related Article: R.Frohlich, T.C.Rosen, O.G.J.Meyer, K.Rissanen, G.Haufe|2006|J.Mol.Struct.|787|50|doi:10.1016/j.molstruc.2005.10.033