排序方式: 共有13条查询结果,搜索用时 15 毫秒
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Mathematical Programming - The aim of this paper is to show that every representative function of a maximally monotone operator is the Fitzpatrick transform of a bifunction corresponding to the... 相似文献
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The goal of the EUDET project is the development and construction of infrastructure to permit detector R&D for the international
linear collider (ILC) with larger scale prototypes. It encompasses major detector components: the vertex detector, the tracker
and the calorimeters. We describe here the status and plans of the project with emphasis on issues related to data acquisition
for future test beam experiments.
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Mnich Konrad Lazarek Mateusz Stefanski Andrzej Perlikowski Przemyslaw 《Meccanica》2022,57(8):1955-1973
Meccanica - This paper presents the experimental identification of the friction force in the inerter with constant and variable inertance. The change of intertance is possible due to the... 相似文献
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Teobald Kupka Adrianna Mnich Małgorzata A. Broda 《Magnetic resonance in chemistry : MRC》2019,57(8):489-498
Nuclear shieldings and chemical shifts of 5-fluorocytosine (5FC) were predicted in the gas phase and DMSO solution modeled by polarizable continuum model using B3LYP density functional and revised STO(1M)-3G basis set. For comparison, eight arbitrary selected basis sets including STO-3G and medium-size Pople-type and larger dedicated Jensen-type ones were applied. The former basis sets were significantly smaller, but the calculated structural parameters, harmonic vibrational frequencies, were very accurate and close to those obtained with larger, polarization-consistent ones. The predicted 13C and 1H chemical shieldings of 5FC and cytosine, selected as parent molecule, were acceptable (root mean square for 13C chemical shifts in DMSO of about 5 ppm and less) though less accurate than those calculated with large basis sets, dedicated for prediction of nuclear magnetic resonance parameters. 相似文献
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Adeva B Becker U Becker-Szendy R Berdugo J Boehm A Branson JG Burger JD Capell M Cerrada M Chang CC Chang YH Chen HS Chen M Chen ML Chen MY Deffur E Demarteau M Dong BZ Duinker P Fesefeldt HS Fong D Fukushima M Garrido L Han RD Harting D Herten G Ho MC Hueser D Hussain M Ilyas MM Jiang DZ Krenz W Kuijer P Li QZ Linnhoefer D Luckey D Luit EJ Mana C Marquina MA Martinez M Massaro GG Mnich J Mount R Nadeem K Newman H Pohl M Poschmann FP Rau RR Rodriguez S Rohde M Rubio JA Rykaczewski H Salicio J 《Physical review letters》1985,54(16):1750-1753
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Teobald Kupka Łukasz Gajda Leszek Stobiński Łukasz Kołodziej Adrianna Mnich Aneta Buczek Małgorzata A. Broda 《Magnetic resonance in chemistry : MRC》2019,57(7):359-372
We report on nucleus-independent magnetic shielding (NICS) scans over the centers of six- and five-membered rings in selected metal phthalocyanines (MPc) and fullerene C60 for more accurate characterization of local aromaticity in these compounds. Detailed tests were conducted on model aromatic molecules including benzene, pyrrole, indole, isoindole, and carbazole and subsequently applied to H2Pc, ZnPc, Al(OH)Pc, and CuPc. Similar behavior of three selected magnetic probes, Bq, 3He, and 7Li+, approaching perpendicularly the ring centers, was observed. For better visualization of shielding zone over the centers of aromatic rings, we introduced a simple mathematical procedure: the first and second derivatives of scan curves with respect to magnetic probe position enabled their additional examination. It allowed an easier localization of curve minimum and discrimination between areas in space varying by the magnetic field magnitude and to illustrate local aromaticity of two different kinds of rings in MPc with better resolution. Our results supported earlier reports on very low aromaticity indexes of pyrrole ring incorporated into MPc and significant aromaticity of the central macrocycle. No direct dependence between harmonic oscillator model of aromaticity and NICS was observed. Instead, a correlation between position of scan curve minimum and its magnitude were observed. In addition, the NICS values and 3He chemical shifts in the middle of neutral C60 and C606− anion agreed well with the reported experimental NMR values for He@C60 and He@C606−. 相似文献
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Anna Adamaszek Michal Adamaszek Matthias Mnich Jens M. Schmidt 《Graphs and Combinatorics》2016,32(5):1641-1650
We propose a conjecture regarding the lower bound for the number of edges in locally k-connected graphs and we prove it for \(k=2\). In particular, we show that every connected locally 2-connected graph is \(M_3\)-rigid. For the special case of surface triangulations, this fact was known before using topological methods. We generalize this result to all locally 2-connected graphs and give a purely combinatorial proof. Our motivation to study locally k-connected graphs comes from lower bound conjectures for flag triangulations of manifolds, and we discuss some more specific problems in this direction. 相似文献
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Teobald Kupka Małgorzata Leszczyńska Krzysztof Ejsmont Adrianna Mnich Małgorzata Broda Karthick Thangavel Jakub Kaminský 《International journal of quantum chemistry》2019,119(24):e26032
Phosphorus nitride (PN) is the simplest molecule formed solely by phosphorus and nitrogen. It represents an interesting model for materials, where phosphorus is directly attached to nitrogen. Nevertheless, both theoretical and experimental studies often provide an incomplete picture on the structural, electronic, and spectral properties of PN. Theoretical predictions often suffer from insufficient level of theory, incomplete basis set, or from neglecting several effects, for example, zero-point vibrational correction (ZPVC). Therefore, we performed an extensive benchmark study on structural, electronic, and spectral properties of PN at the Hartree-Fock, density functional theory (DFT), or even the coupled-cluster levels. We paid special attention to the basis set effect. We tested three variants of Dunning's aug-cc-pVXZ basis sets with the size from double-ζ to sextuple-ζ, as well as Jensen's aug-pc-n, aug-pcJ-n, and aug-pcSseg-n basis sets, where n = 1-4. Obtained energetics, PN distance, dipole moment, vibrational frequencies, and nuclear magnetic resonance (NMR) parameters were extrapolated to the complete basis set limit (CBS) using three- or two-parameter formulas. The 31P NMR shieldings estimated with the aug-cc-pVXZ and aug-cc-pV(X + d)Z basis sets strongly depend on the basis set size providing scattered convergence patterns toward CBS. The Hartree-Fock self-consistent field (HF-SCF) NMR parameters evinced similar behavior as the coupled-cluster data. The only smooth convergence was achieved using the aug-cc-pCVXZ basis sets that include core-valence effects. The KT3 functional underestimated the phosphorus CBS shieldings by about 12 ppm compared to coupled cluster with singles and doubles (CCSD) (T). Nevertheless, KT3 unambiguously surpasses the HF-SCF and CCSD levels that provide 31P shieldings that are lower by about 150 ppm and 24 ppm compared to CCSD(T). The convergence of nitrogen shieldings was regular for all basis set hierarchies and all theoretical methods. Relativistic and vibrational effects on selected properties were also discussed. 相似文献