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https://www.readbyqxmd.com/read/28782828/intramolecular-interactions-in-sterically-crowded-hydrocarbon-molecules
#1
Oinam Romesh Meitei, Andreas Heßelmann
A molecular fragmentation method has been used to analyze the intramolecular interactions in the three molecules coupled diamantane, hexaphenylethane, and all-meta-tert-butyl substituted hexaphenylethane. The significance of these systems lies in the fact, that steric crowding effects enable a stabilization of the central carbon bond that possesses an extended length (1.6 to 1.7 Å) beyond conventional carbon-carbon bonds due to the steric repulsion of the attached hydrocarbon groups. The total stability of these molecules therefore depends on a delicate balance between attractive interaction forces on the one hand and on repulsive forces on the other hand...
August 7, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28770919/unconventional-magnetic-anisotropy-in-one-dimensional-rashba-system-realized-by-adsorbing-gd-atom-on-zigzag-graphene-nanoribbons
#2
Zhenzhen Qin, Guangzhao Qin, Bin Shao, Xu Zuo
The Rashba effect, a spin splitting in electronic band structures, attracts much attention for potential applications in spintronics with no requirement of an external magnetic field. Realizing a one-dimensional (1D) Rashba system is a big challenge due to the difficulties of growing high-quality heavy-metal nanowires or introducing strong spin-orbit coupling (SOC) and broken inversion symmetry in flexible materials. Here, based on first-principles calculations, we propose a pathway to realize the Rashba spin-split by adsorbing Gd atom on zigzag graphene nanoribbons (Gd-ZGNR) and further investigate the magnetic anisotropy energy (MAE)...
August 3, 2017: Nanoscale
https://www.readbyqxmd.com/read/28758714/tiered-electron-anions-in-multiple-voids-of-lascsi-and-their-applications-to-ammonia-synthesis
#3
Jiazhen Wu, Yutong Gong, Takeshi Inoshita, Daniel C Fredrickson, Junjie Wang, Yangfan Lu, Masaaki Kitano, Hideo Hosono
Electrides-compounds in which electrons localized in interstitial spaces periodically serve as anions-have attracted broad attention for their exotic properties, such as extraordinary electron-donating ability. In our efforts to expand this small family of phases, LaScSi emerges as a promising candidate. Its electron count is 2e(-) f.u.(-1) in excess of that expected from the Zintl concept, while its structure offers interstitial spaces that can accommodate these extra electrons. Herein, this potential is explored through density functional theory (DFT) calculations and property measurements on LaScSi...
July 31, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28754380/magnetocapillary-self-assemblies-locomotion-and-micromanipulation-along-a-liquid-interface
#4
REVIEW
G Grosjean, M Hubert, N Vandewalle
This paper presents an overview and discussion of magnetocapillary self-assemblies. New results are presented, in particular concerning the possible development of future applications. These self-organizing structures possess the notable ability to move along an interface when powered by an oscillatory, uniform magnetic field. The system is constructed as follows. Soft magnetic particles are placed on a liquid interface, and submitted to a magnetic induction field. An attractive force due to the curvature of the interface around the particles competes with an interaction between magnetic dipoles...
July 20, 2017: Advances in Colloid and Interface Science
https://www.readbyqxmd.com/read/28753375/self-assembly-of-colloidal-molecules-due-to-self-generated-flow
#5
Ran Niu, Thomas Palberg, Thomas Speck
The emergence of structure through aggregation is a fascinating topic and of both fundamental and practical interest. Here we demonstrate that self-generated solvent flow can be used to generate long-range attractions on the colloidal scale, with subpiconewton forces extending into the millimeter range. We observe a rich dynamic behavior with the formation and fusion of small clusters resembling molecules. The dynamics of this assembly is governed by an effective conservative energy that for large separations r decays as 1/r...
July 14, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28753359/type-ii-symmetry-protected-topological-dirac-semimetals
#6
Tay-Rong Chang, Su-Yang Xu, Daniel S Sanchez, Wei-Feng Tsai, Shin-Ming Huang, Guoqing Chang, Chuang-Han Hsu, Guang Bian, Ilya Belopolski, Zhi-Ming Yu, Shengyuan A Yang, Titus Neupert, Horng-Tay Jeng, Hsin Lin, M Zahid Hasan
The recent proposal of the type-II Weyl semimetal state has attracted significant interest. In this Letter, we propose the concept of the three-dimensional type-II Dirac fermion and theoretically identify this new symmetry-protected topological state in the large family of transition-metal icosagenides, MA_{3} (M=V, Nb, Ta; A=Al, Ga, In). We show that the VAl_{3} family features a pair of strongly Lorentz-violating type-II Dirac nodes and that each Dirac node can be split into four type-II Weyl nodes with chiral charge ±1 via symmetry breaking...
July 14, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28749690/multi-scale-molecular-dynamics-simulations-of-polaritonic-chemistry
#7
Hoi Ling Luk, Johannes Feist, J Jussi Toppari, Gerrit Groenhof
When photoactive molecules interact strongly with confined light modes as found in plasmonic structures or optical cavities, new hybrid light-matter states can form, the so-called polaritons. These polaritons are coherent superpositions (in the quantum mechanical sense) of excitations of the molecules and of the cavity photon or surface plasmon. Recent experimental and theoretical works suggest that access to these polaritons in cavities could provide a totally new and attractive paradigm for controlling chemical reactions that falls in between traditional chemical catalysis and coherent laser control...
July 27, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28714681/-visible-5d-orbital-states-in-a-pleochroic-oxychloride
#8
Daigorou Hirai, Takeshi Yajima, Daisuke Nishio-Hamane, Changsu Kim, Hidefumi Akiyama, Mitsuaki Kawamura, Takahiro Misawa, Nobuyuki Abe, Taka-Hisa Arima, Zenji Hiroi
Transition metal compounds sometimes exhibit attractive colors. Here, we report a new oxychloride, Ca3ReO5Cl2, that shows unusually distinct pleochroism; that is, the material exhibits different colors depending on the viewing direction. This pleochroism is a consequence of the coincidental complex crystal field splitting of the 5d orbitals of the Re(6+) ion in a square-pyramidal coordination of low symmetry in the energy range of the visible spectrum. Since the relevant d-d transitions show characteristic polarization dependence according to the optical selection rule, the orbital states are "visible" in Ca3ReO5Cl2...
July 27, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28697673/visual-cortex-activation-predicts-visual-preference-evidence-from-britain-and-egypt
#9
Alexis D J Makin, Mai Helmy, Marco Bertamini
The term 'Perceptual goodness' refers to the strength, obviousness or salience of a visual configuration. Recent work has found strong agreement between theoretical, neural and behavioural measures of perceptual goodness across a wide range of different symmetrical visual patterns (Makin et al. 2016). We used these pattern types again to explore the relationship between perceptual goodness and aesthetic preference. A group of 50 UK participants rated the patterns on a 0-100 scale. Preference ratings positively correlated with four overlapping measures of perceptual goodness...
July 12, 2017: Quarterly Journal of Experimental Psychology: QJEP
https://www.readbyqxmd.com/read/28678236/synthesis-structure-and-dispersion-interactions-in-bis-1-8-naphthalendiyl-distibine
#10
C Ganesamoorthy, S Heimann, S Hölscher, R Haack, C Wölper, G Jansen, S Schulz
Naph2Sb21 was synthesized by a reaction of 1,8-dilithionaphthalene NaphLi2 with SbCl3 and its solid state structure is reported on. 1 shows intermolecular interactions in the solid state, which were studied by quantum chemical calculations with dispersion corrected density functional theory, supermolecular ab initio approaches and symmetry adapted perturbation theory. The same methods were employed to compare the solid state interactions in the crystal of 1 to those in real (for E = P) and hypothetical (for E = As and Bi) crystal structures of Naph2E2...
July 18, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28675543/chiral-side-groups-trigger-second-harmonic-generation-activity-in-3d-octupolar-bipyrimidine-based-organic-liquid-crystals
#11
Stijn van Cleuvenbergen, Przemysław Kędziora, Jean-Luc Fillaut, Thierry Verbiest, Koen Clays, Huriye Akdas-Kilig, Franck Camerel
The design of efficient noncentrosymmetric materials remains the ultimate goal in the field of organic second-order nonlinear optics. Unlike inorganic crystals currently used in second-order nonlinear optical applications, organic materials are an attractive alternative owing to their fast electro-optical response and processability, but their alignment into noncentrosymmetric film remains challenging. Here, symmetry breaking by judicious functionalization of 3D organic octupoles allows the emergence of multifunctional liquid crystalline chromophores which can easily be processed into large, flexible, thin, and self-oriented films with second harmonic generation responses competitive to the prototypical inorganic KH2 PO4 crystals...
August 1, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28632337/non-equilibrium-assembly-of-light-activated-colloidal-mixtures
#12
Dhruv P Singh, Udit Choudhury, Peer Fischer, Andrew G Mark
The collective phenomena exhibited by artificial active matter systems present novel routes to fabricating out-of-equilibrium microscale assemblies. Here, the crystallization of passive silica colloids into well-controlled 2D assemblies is shown, which is directed by a small number of self-propelled active colloids. The active colloids are titania-silica Janus particles that are propelled when illuminated by UV light. The strength of the attractive interaction and thus the extent of the assembled clusters can be regulated by the light intensity...
June 20, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28621998/hydrodynamic-electron-flow-and-hall-viscosity
#13
Thomas Scaffidi, Nabhanila Nandi, Burkhard Schmidt, Andrew P Mackenzie, Joel E Moore
In metallic samples of small enough size and sufficiently strong momentum-conserving scattering, the viscosity of the electron gas can become the dominant process governing transport. In this regime, momentum is a long-lived quantity whose evolution is described by an emergent hydrodynamical theory. Furthermore, breaking time-reversal symmetry leads to the appearance of an odd component to the viscosity called the Hall viscosity, which has attracted considerable attention recently due to its quantized nature in gapped systems but still eludes experimental confirmation...
June 2, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28621416/all-in-one-integrating-cell-polarity-meiosis-mitosis-and-mechanical-forces-in-early-oocyte-differentiation-in-vertebrates
#14
Yaniv M Elkouby
While the differentiation of oocytes is key for embryonic development, and its investigation is crucial for advancing our understanding of human reproduction and fertility, many fundamental questions in oogenesis have been long standing. However, recent technical advances have led to several breakthroughs mainly in mice and zebrafish. Here I review these recent findings, including regulation and organization of the germline cyst, the mechanistics of chromosomal pairing, establishment of cell polarity, and formation of a universal mRNA-protein (mRNP) granule called the Balbiani body...
2017: International Journal of Developmental Biology
https://www.readbyqxmd.com/read/28618777/rare-earth-pcu-metal-organic-framework-platform-based-on-re4-%C3%AE-3-oh-4-coo-6-2-clusters-rational-design-directed-synthesis-and-deliberate-tuning-of-excitation-wavelengths
#15
Tian-Yi Luo, Chong Liu, Svetlana V Eliseeva, Patrick F Muldoon, Stéphane Petoud, Nathaniel L Rosi
The Td point group symmetry of rare earth (RE(3+)) metal clusters RE4(μ3-OH)4(COO)6(2+) makes them attractive building blocks for creating metal-organic frameworks (MOFs) with controllable topologies. Herein, we describe the design and synthesis of a series of isoreticular MOFs featuring pcu topology [MOF-1114(RE) and MOF-1115(RE)] with variable rare earth metal ions (RE(3+) = Y(3+), Sm(3+), Eu(3+), Gd(3+), Tb(3+), Dy(3+), Ho(3+), Er(3+), Tm(3+), Yb(3+)) and linear amino-functionalized dicarboxylate linkers of different lengths...
June 30, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28616940/dirac-node-lines-in-two-dimensional-lieb-lattices
#16
Bo Yang, Xiaoming Zhang, Mingwen Zhao
As a new type of quantum matter, Dirac node line (DNL) semimetals are currently attracting widespread interest in condensed matter physics and materials science. The DNL, featured by a closed line consisting of linear band crossings in the momentum space, was mostly predicted in three-dimensional materials. Here, we propose a tight-binding (TB) model of pz + px,y or pz + s orbitals defined on the two-dimensional (2D) Lieb lattice for the 2D version of DNL semimetals. The DNL states in these models are caused by the inversion of the bands with different symmetries and thus robust against spin-orbit interaction...
June 29, 2017: Nanoscale
https://www.readbyqxmd.com/read/28615688/interaction-induced-edge-states-in-anisotropic-non-fermi-liquids
#17
I V Yurkevich
We devise an approach to calculation of scaling dimensions of generic operators describing scattering within multi-channel Luttinger liquid. The local impurity scattering in arbitrary configuration of conducting and insulating channels is investigated and the problem is reduced to a single algebraic matrix equation. The application to a semi-infinite array of chains described by Luttinger liquid models demonstrates that for a weak inter-chain hybridisation and intra-channel electron-electron attraction the edge wire is robust against disorder whereas bulk wires, on contrary, become insulating in some region of inter-chain interaction parameters...
June 14, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28602092/in-situ-observation-of-oxygen-vacancy-dynamics-and-ordering-in-the-epitaxial-lacoo3-system
#18
Jae Hyuck Jang, Young-Min Kim, Qian He, Rohan Mishra, Liang Qiao, Michael D Biegalski, Andrew R Lupini, Sokrates T Pantelides, Stephen J Pennycook, Sergei V Kalinin, Albina Y Borisevich
Vacancy dynamics and ordering underpin the electrochemical functionality of complex oxides and strongly couple to their physical properties. In the field of the epitaxial thin films, where connection between chemistry and film properties can be most clearly revealed, the effects related to oxygen vacancies are attracting increasing attention. In this article, we report a direct, real-time, atomic level observation of the formation of oxygen vacancies in the epitaxial LaCoO3 thin films and heterostructures under the influence of the electron beam utilizing scanning transmission electron microscopy (STEM)...
July 25, 2017: ACS Nano
https://www.readbyqxmd.com/read/28595045/symmetry-breaking-in-space-time-hierarchies-shapes-brain-dynamics-and-behavior
#19
REVIEW
Ajay S Pillai, Viktor K Jirsa
In order to maintain brain function, neural activity needs to be tightly coordinated within the brain network. How this coordination is achieved and related to behavior is largely unknown. It has been previously argued that the study of the link between brain and behavior is impossible without a guiding vision. Here we propose behavioral-level concepts and mechanisms embodied as structured flows on manifold (SFM) that provide a formal description of behavior as a low-dimensional process emerging from a network's dynamics dependent on the symmetry and invariance properties of the network connectivity...
June 7, 2017: Neuron
https://www.readbyqxmd.com/read/28577372/effects-of-objective-3-dimensional-measures-of-facial-shape-and-symmetry-on-perceptions-of-facial-attractiveness
#20
Cory D Hatch, George L Wehby, Nichole L Nidey, Lina M Moreno Uribe
PURPOSE: Meeting patient desires for enhanced facial esthetics requires that providers have standardized and objective methods to measure esthetics. The authors evaluated the effects of objective 3-dimensional (3D) facial shape and asymmetry measurements derived from 3D facial images on perceptions of facial attractiveness. MATERIALS AND METHODS: The 3D facial images of 313 adults in Iowa were digitized with 32 landmarks, and objective 3D facial measurements capturing symmetric and asymmetric components of shape variation, centroid size, and fluctuating asymmetry were obtained from the 3D coordinate data using geo-morphometric analyses...
May 10, 2017: Journal of Oral and Maxillofacial Surgery
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