Natural transition orbitals for complex two-component excited state calculations
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Abstract Over the past years, ultrathin films consisting of electron donating and accepting molecules have attracted increasing attention due to their potential usage in optoelectronic devices. Key parameters for understanding and tuning their performance are intermolecular and molecule–substrate interactions. Here, the formation of a monolayer thick blend of triphenylene‐based organic donor and acceptor molecules from 2,3,6,7,10,11‐hexamethoxytriphenylene (HAT) and 1,4,5,8,9,12‐hexaazatriphenylenehexacarbonitrile (HATCN), respectively, on a silver (111) surface is reported. Scanning tunneling microscopy and spectroscopy, valence and core level photoelectron spectroscopy, as well as low‐energy electron diffraction measurements are used, complemented by density functional theory calculations, to investigate both the electronic and structural properties of the homomolecular as well as the intermixed layers. The donor molecules are weakly interacting with the Ag(111) surface, while the acceptor molecules show a strong interaction with the substrate leading to charge transfer and substantial buckling of the top silver layer and of the adsorbates. Upon mixing acceptor and donor molecules, strong hybridization occurs between the two different molecules leading to the emergence of a common unoccupied molecular orbital located at both the donor and acceptor molecules. The donor acceptor blend studied here is, therefore, a compelling candidate for organic electronics based on self‐assembled charge‐transfer complexes.
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The US offshore wind industry is maturing with several projects in various stages of development. These projects require site wind and environmental data before and during operation. Conventional techniques such as fixed-bottom meteorological towers present economical and permitting challenges for the US. Floating Light Detection and Ranging (LiDAR) buoys offer significant advantages including reduced costs, less permitting, and reusability. This paper presents the validation of the first floating LiDAR buoy in Northeast US waters. The buoy, named DeepCLiDAR, includes a LiDAR, ecological monitoring sensors, and metocean sensors. A three-phase LiDAR validation plan was executed, and its results are presented. The objective of the validation plan was to verify the accuracy of measurements made by the LiDAR buoy in wave environments against an unmoving reference wind measurement. Due to a lack of reference met masts, the use of a LiDAR on land as a baseline reference was implemented for validation. Comparison to a reference LiDAR instead of a traditional meteorological tower was a unique approach required in the Northeast US waters due to the absence of a reference fixed-bottom meteorological tower in the region at the time of this study. The testing included a comparison of wind speed measurements made by the buoy deployed 15 km offshore from the mainland and a land-based reference LiDAR located on a nearby island. This paper presents the methodology and results of this program, which indicate favorable agreement. This was the first such validation program in the Northeast USA which is now seeing rapid development of offshore wind.
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A search for heavy right-handed Majorana or Dirac neutrinos NR and heavy right-handed gauge bosons WR is performed in events with a pair of energetic electrons or muons, with the same or opposite electric charge, and two energetic jets. The events are selected from pp collision data with an integrated luminosity of 36.1 fb -1 collected by the ATLAS detector at s√=13 TeV. No significant deviations from the Standard Model are observed. The results are interpreted within the theoretical framework of a left-right symmetric model and lower limits are set on masses in the heavy right-handed W boson and neutrino mass plane. The excluded region extends to m$_{R_R}$=4.7 TeV for both Majorana and Dirac N R neutrinos.
Various differential cross-sections are measured in top-quark pair (tt) events produced in proton-proton collisions at a centre-of-mass energy of √s = 7 TeV at the LHC with the ATLAS detect or. These differential cross-sections are presented in a data set corresponding to an integrated luminosity of 4.6 fb -1 . The differential cross-sections are presented in terms of kinematic variables, such as momentum, rapidity and invariant mass, of a top-quark proxy referred to as the pseudo-top-quark as well as the pseudo-top-quark pair system. The dependence of the measurement on theoretical models is minimal. The measurements are performed on tt events in the lepton+jets channel, requiring exactly one charged lepton and at least four jets with at least two of them tagged as originating from a b-quark. The hadronic and leptonic pseudo-top-quarks are defined via the leptonic or hadronic decay mode of the W boson produced by the top-quark decay in events with a single charged lepton. Differential cross-section measurements of the pseudo-top-quark variables are compared with several Monte Carlo models that implement next-to-leading order or leading-order multi-leg matrix-element calculations.
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One correction is made to the figure 4e of the paper. The reported cross-sections, both the experimental upper limits and the theoretical prediction, corresponded only to a fiducial region of the phase space with at least two prompt same-sign electrons or muons before detector simulation (p T > 10 GeV, |η| < 2.8). The updated figure 4e instead presents the results without this requirement, i.e. in the full phase space as it should, given the y-axis label of the plot. The reported sensitivity of the analysis, i.e. the ability to exclude top squark masses below 700 GeV in this scenario, is however unchanged since the same requirements were applied to the analysis and to the theory predictions.
Measurements of the jet activity in tt¯ events produced in proton-proton collisions at √s=8 TeV are presented, using 20.3 fb –1 of data collected by the ATLAS experiment at the Large Hadron Collider. The events were selected in the dilepton eμ decay channel with two identified b-jets. The numbers of additional jets for various jet transverse momentum (p T ) thresholds, and the normalised differential cross-sections as a function of p T for the five highest-p T additional jets, were measured in the jet pseudo-rapidity range |η| < 4.5. The gap fraction, the fraction of events which do not contain an additional jet in a central rapidity region, was measured for several rapidity intervals as a function of the minimum p T of a single jet or the scalar sum of p T of all additional jets. These fractions were also measured in different intervals of the invariant mass of the eμbb¯ system. All measurements were corrected for detector effects, and found to be mostly well-described by predictions from next-to-leading-order and leading-order tt¯ event generators with appropriate parameter choices. Lastly, the results can be used to further optimise the parameters used in such generators.
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