Materials Literature
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The formation of the heterojunction between two organic semiconductors, pentacene on top of Buckminster fullerene, is simulated using a virtual vapor deposition experiment. The thin-film growth is characterized by a lying-to-standing collective reorientation of pentacene molecules, corresponding to the onset of crysta…
We have systematically studied band bowing, band edges, and electronic properties of both zinc-blende and wurtzite Cd 1– x Zn x S solid solutions by using a special quasirandom structures approach combined with hybrid DFT calculations. Hybrid DFT gives a more accurate description of the lattice constants, formation en…
This chapter contains sections titled: Experimental Details Experimental Results Optical and Electron Microscope Observations
[FeFe]-Hydrogenases are complex metalloproteins that catalyze the reversible reduction of protons to molecular hydrogen utilizing a unique diiron subcluster bridged to a [4Fe4S] subcluster. Extensive studies have concentrated on the nature and catalytic activity of the active site, yet relatively little information is…
This chapter contains sections titled: Introduction Study Areas Instrumentation and Methods Results and Discussion Conclusions
A series of D–A copolymers containing dioctyloxybenzo[1,2- b:4,3- b ′]dithiophene (BdT) donor unit and different acceptor unit of bithiazole (BTz), thiazolo[5,4- d ]thiazole (TTz), dithienylylbenzothiadiazole (DTBT), and dithienyl-pyrrolo[3,4- c ]pyrrole-1,4-dione (DPP), PBdT-BTz, PBdT-TTz, PBdT-DTBT, and PBdT-DPP, we…
By using different organic acids as additive agents, hydrothermal reactions of AgNO(3) with 3,5-bis(2-pyridyl)-4-amino-1,2,4-triazole (2-bpt) lead to formation of two conformational polymorphs of [Ag(2-bpt)](NO(3)) with bimetallocyclic and 1-D helical coordination patterns. Interconversion between the two supramolecul…
A novel donor–acceptor copolymer containing 9-alkylidene-9 H -fluorene unit in the main chain, poly[9-(1′-hexylheptylidene)-2,7-fluorene- alt -5,5-(4′,7′-di-2-thienyl-5′,6′-dialkoxy-2′,1′,3′-benzothiadiazole)] (PAFDTBT), has been synthesized and evaluated in bulk heterojunction polymer solar cells (BHJ PSCs). The poly…
Improved device performance in red, green, and deep-blue phosphorescent organic light-emitting diodes is achieved using a new high-triplet-energy hole transport material. The driving voltage is lowered and the power efficiency is improved by more than 70% using the new hole transport material.
Previous work has documented the ability of the P atom to form a direct attractive noncovalent interaction with a N atom, based in large measure on the charge transfer from the N lone pair into the σ* antibonding orbital of the P-H that is turned away from the N atom. The present work considers whether other atoms, na…
Catalytic guest stars: A cavitand with an azobenzene wall adopts an introverted shape when irradiated with UV light. This conformation has been characterized in solution and the solid state and is used to control guest binding. By incorporating an organocatalyst guest, the rate of the Knoevenagel condensation is contr…
Scanning Hall probe microscopy has been used to study vortex structures in very-high-quality single crystals of the unconventional superconductor Sr${}_{2}$RuO${}_{4}$ $({T}_{c}\ensuremath{\cong}1.5$ K). In none of our samples do we find credible evidence for the existence of the spontaneous fields or chiral domains p…
The effective modulation of pore sizes for nanoporous silica nanoparticles still remains a great challenge not satisfactorily solved. In this paper, the pore sizes in the shell of hollow silica nanocapsules are well-tuned by a reversible Si-O bond breakage and reformation process under mildly alkaline conditions (e.g.…
Using a Lagrangian-based approach, we present a more elegant derivation of the equations necessary for the variational optimization of the molecular orbitals (MOs) for the coupled-cluster doubles (CCD) method and second-order Møller-Plesset perturbation theory (MP2). These orbital-optimized theories are referred to as…
Russian dolls: Two covalently tethered, curved bispyridinyl ligands and PdII ions have been shown to self-assemble into a sphere-in-sphere complex (6.3 nm in diameter; see X-ray structure). The two ligands did not form heteroleptic mixed complexes, but instead assembled into two distinct homogeneous [M12L24] cuboctahe…
Three polynuclear thorium(IV) molecular complexes have been synthesized under ambient conditions from reactions of an amorphous Th precipitate, obtained via hydrolysis, with carboxylate functionalized ligands. The structures of Th(6)(OH)(4)O(4)(H(2)O)(6)(HCO(2))(12)·nH(2)O (1), Th(6)(OH)(4)O(4)(H(2)O)(6)(CH(3)CO(2))(1…
Primary amine containing copolymer, poly(N,N-dimethylacrylamide-co-N-(3-aminopropyl)methacrylamide hydrochloride) (poly(DMA-co-APMA)), brushes were synthesized on Ti surface by surface-initiated atom transfer radical polymerization (SI-ATRP) in aqueous conditions. A series of poly(DMA-co-APMA) copolymer brushes on tit…
Carbon nanoparticles (CNPs) labeled with reporter molecules can serve as signaling labels in rapid diagnostic assays as an alternative to gold, colored latex, silica, quantum dots, or up-converting phosphor nanoparticles. Detailed here is the preparation of biomolecule-labeled CNPs and examples of their use as a versa…
This chapter contains sections titled: Deformation Experiments Methods of Study Experimental Results Discussion and Conclusions
Over the last few decades a great variety of nanotechnology based platforms have been synthesized and fabricated to improve the delivery of active compounds to a disease site. Nanoparticles currently used in the clinic, and the majority of nanotherapeutics/nanodiagnostics under investigation, accommodate single- or mu…