484 research outputs found

    Segmentation and Additive Approach: A Reliable Technique to Study Noncovalent Interactions of Large Molecules at the Surface of Single‐Wall Carbon Nanotubes

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    This investigation explores a new protocol, named Segmentation and Additive approach (SAA), to study exohedral noncovalent functionalization of single-walled carbon nanotubes (SWNTs) with large molecules, such as polymers, bio-molecules etc, by segmenting the entire system into smaller units to reduce computational cost. A key criterion of the segmentation process is the preservation of the molecular structure responsible for stabilization of the entire system in smaller segments. Noncovalent interaction of linoleic acid (LA, C18H32O2), a fatty acid, at the surface of a (10,0) zigzag nanotubeis considered for test purposes. Three smaller segmented models have been created from the full (10,0)-LA system and interaction energies were calculated for these models and compared with the full system at different levels of theory, namely ωB97XD, LDA. The success of this SAA is confirmed as the sum of the interaction energies is in very good agreement with the total interaction energy. Besides reducing computational cost, another merit of SAA is an estimation of the contributions from different sections of the large system to the total interaction energy which can be studied in-depth using a higher level of theory to estimate several properties of each segment. On the negative side, bulk properties, such as HOMO-LUMO gap, of the entire system cannot be estimated by adding results from segment models

    Search for top squark pair production in pp collisions at root s=13 TeV using single lepton events

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    Search for narrow resonances in dilepton mass spectra in proton-proton collisions at root s=13 TeV and combination with 8 TeV data

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    Search for heavy gauge W ' bosons in events with an energetic lepton and large missing transverse momentum at root s=13TeV

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    Search for massive resonances decaying in to WW,WZ or ZZ bosons in proton-proton collisions at root s=13 TeV

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    Search for anomalous Wtb couplings and flavour-changing neutral currents in t-channel single top quark production in pp collisions at root s=7 and 8 TeV

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    Search for supersymmetry in events with photons and missing transverse energy in pp collisions at 13 TeV

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    Measurement of the differential cross sections for the associated production of a W boson and jets in proton-proton collisions at √s = 13 TeV

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    Measurement of differential cross sections for top quark pair production using the lepton+jets final state in proton-proton collisions at 13 TeV

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    Search for supersymmetry in events with one lepton and multiple jets in proton-proton collisions at √s =13 TeV

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