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https://www.readbyqxmd.com/read/28447676/excited-state-e-%C3%A2-z-photoisomerization-mechanism-unveiled-by-ab-initio-nonadiabatic-molecular-dynamics-simulation-for-hemithioindigo-hemistilbene
#1
Meihong Yang, Chunyan Huo, Anyang Li, Yibo Lei, Le Yu, Chaoyuan Zhu
The Zhu-Nakamura formulas based on on-the-fly trajectory surface hopping dynamics simulations at the two-state-averaged CASSCF level were employed to investigate the E → Z photoisomerization mechanisms of hemithioindigo-hemistilbene (HTI) upon S1 excitation. Seven conical intersections were observed along the isomerization pathways, which were composed of double bond torsion, benzene ring torsion, inversion and pyramidalization motions, and only three of them were found to play a role in the dynamics simulations started at S1E-HTI...
April 27, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28446754/phonon-mediated-repulsion-sharp-transitions-and-quasi-self-trapping-in-the-extended-peierls-hubbard-model
#2
J Sous, M Chakraborty, C P J Adolphs, R V Krems, M Berciu
We study two identical fermions, or two hard-core bosons, in an infinite chain and coupled to phonons by interactions that modulate their hopping as described by the Peierls/Su-Schrieffer-Heeger (SSH) model. We show that exchange of phonons generates effective nearest-neighbor repulsion between particles and also gives rise to interactions that move the pair as a whole. The two-polaron phase diagram exhibits two sharp transitions, leading to light dimers at strong coupling and the flattening of the dimer dispersion at some critical values of the parameters...
April 26, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28445998/infrared-raman-and-magnetic-resonance-spectroscopic-study-of-sio2-c-nanopowders
#3
Dariya Savchenko, Vladimir Vorliček, Ekaterina Kalabukhova, Aleksandr Sitnikov, Andrii Vasin, Dmytro Kysil, Stanislav Sevostianov, Valentyn Tertykh, Alexei Nazarov
Optical and magnetic properties of SiO2:C nanopowders obtained by chemical and thermal modification of fumed silica were studied by Fourier transform infrared spectroscopy, Raman, continuous wave (CW) electron paramagnetic resonance (EPR), echo-detected EPR and pulsed electron nuclear double resonance (ENDOR) spectroscopy. Two overlapping signals of Lorentzian lineshape were detected in CW EPR spectra of the initial SiO2:C. The EPR signal at g = 2.0055(3) is due to the silicon dangling bonds, which vanishes after thermal annealing, and the second EPR signal at g = 2...
December 2017: Nanoscale Research Letters
https://www.readbyqxmd.com/read/28445434/an-adaptive-clustering-approach-based-on-minimum-travel-route-planning-for-wireless-sensor-networks-with-a-mobile-sink
#4
Jiqiang Tang, Wu Yang, Lingyun Zhu, Dong Wang, Xin Feng
In recent years, Wireless Sensor Networks with a Mobile Sink (WSN-MS) have been an active research topic due to the widespread use of mobile devices. However, how to get the balance between data delivery latency and energy consumption becomes a key issue of WSN-MS. In this paper, we study the clustering approach by jointly considering the Route planning for mobile sink and Clustering Problem (RCP) for static sensor nodes. We solve the RCP problem by using the minimum travel route clustering approach, which applies the minimum travel route of the mobile sink to guide the clustering process...
April 26, 2017: Sensors
https://www.readbyqxmd.com/read/28443858/multi-state-nonadiabatic-deactivation-mechanism-of-coumarin-revealed-by-ab-initio-on-the-fly-trajectory-surface-hopping-dynamic-simulation
#5
Yanzhen Gan, Ling Yue, Xugeng Guo, Chaoyuan Zhu, Zexing Cao
An on-the-fly trajectory surface hopping dynamic simulation has been performed for revealing the multi-state nonadiabatic deactivation mechanism of coumarin. The mechanism involves three adiabatic excited states, S3(ππ*Lb), S2(nπ*, ππ*La) and S1(ππ*La, nπ*), and the ground state S0 at the four state-averaged complete active space self-consistent field, SA4-CASSCF(12,10)/6-31G* level of theory. Upon photoexcitation to the third excited state S3(ππ*Lb) in the Franck-Condon region, 80% sampling trajectories decay to the dark S2(nπ*) state within an average of 5 fs via the conical intersection S3(ππ*Lb)/S2(nπ*), while 20% decay to the S2(ππ*La) state within an average of 11 fs via the conical intersection S3(ππ*Lb)/S2(ππ*La)...
April 26, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28442780/the-effect-of-body-composition-and-serum-inflammatory-markers-on-the-functional-muscle-bone-unit-in-premenopausal-women
#6
S M Mueller, I Herter-Aeberli, A C Cepeda-Lopez, M Flück, H H Jung, M Toigo
BACKGROUND/OBJECTIVES: A number of recent studies dealing with the relationship between the effects of high body mass (BM) and fat mass (FM) on bone mass and strength exhibit a range of contrasting variations in their findings. These diverse findings have led to an ongoing controversy as to whether high BM and FM positively or negatively affect bone mass and strength. Excessive fat mass and the associated low-grade inflammation might overturn the higher mechanical stimulus arising from a higher body mass...
April 26, 2017: International Journal of Obesity: Journal of the International Association for the Study of Obesity
https://www.readbyqxmd.com/read/28438113/hopping-over-red-leg-the-metamorphosis-of-amphibian-pathology
#7
Allan P Pessier
No abstract text is available yet for this article.
May 2017: Veterinary Pathology
https://www.readbyqxmd.com/read/28437781/the-reliability-and-criterion-validity-of-2d-video-assessment-of-single-leg-squat-and-hop-landing
#8
Lee Herrington, Faisal Alenezi, Msaad Alzhrani, Hasan Alrayani, Richard Jones
The objective was to assess the intra-tester, within and between day reliability of measurement of hip adduction (HADD) and frontal plane projection angles (FPPA) during single leg squat (SLS) and single leg landing (SLL) using 2D video and the validity of these measurements against those found during 3D motion capture. 15 healthy subjects had their SLS and SLL assessed using 3D motion capture and video analysis. Inter-tester reliability for both SLS and SLL when measuring FPPA and HADD show excellent correlations (ICC2,1 0...
April 17, 2017: Journal of Electromyography and Kinesiology
https://www.readbyqxmd.com/read/28437167/the-fgvps39-fgvam7-fgsso1-complex-mediates-vesicle-trafficking-and-is-important-for-the-development-and-virulence-of-fusarium-graminearum
#9
Bing Li, Luping Liu, Ying Li, Xin Dong, Haifeng Zhang, Huaigu Chen, Xiaobo Zheng, Zhengguang Zhang
Vesicle trafficking is an important event in eukaryotic organisms. Many proteins and lipids transported between different organelles or compartments are essential for survival. These processes are mediated by soluble N-ethylmaleimide-sensitive factor attachment protein receptor (SNARE) proteins, Rab-GTPases, and multisubunit tethering complexes such as class C core vacuole or endosome tethering and homotypic fusion or vacuole protein sorting (HOPS). Our previous study has demonstrated that FgVam7, which encodes a SNARE protein involving in vesicle trafficking, plays crucial roles in growth, asexual or sexual development, deoxynivalenol production, and pathogenicity in Fusarium graminearum...
April 24, 2017: Molecular Plant-microbe Interactions: MPMI
https://www.readbyqxmd.com/read/28437077/peptide-and-protein-dynamics-and-low-temperature-dnp-magic-angle-spinning-nmr
#10
Qing Zhe Ni, Evgeny Markhasin, Thach V Can, Björn Corzilius, Kong O Tan, Alexander B Barnes, Eugenio Daviso, Yongchao Su, Judith Herzfeld, Robert G Griffin
In DNP MAS NMR experiments at ~80-110 K, the structurally important -13CH3 and -15NH3+ signals in MAS spectra of biological samples disappear due to the interference of the molecular motions with the 1H decoupling. Here we investigate the effect of these dynamic processes on the NMR lineshapes and signal intensities in several typical systems: (1) microcrystalline APG, (2) membrane protein bR, (3) amyloid fibrils PI3-SH3, (4) monomeric alanine-CD3 and (5) the pro-tonated and deuterated dipeptide N-Ac-VL over 78-300 K...
April 24, 2017: Journal of Physical Chemistry. B
https://www.readbyqxmd.com/read/28436660/efficient-charge-separation-of-cold-charge-transfer-states-in-organic-solar-cells-through-incoherent-hopping
#11
Stavros Athanasopoulos, Steffen Tscheuschner, Heinz Bässler, Anna Köhler
We demonstrate that efficient and nearly field-independent charge separation of electron-hole pairs in organic planar heterojunction solar cells can be described by an incoherent hopping mechanism. Using kinetic Monte Carlo simulations that include the effect of on-chain delocalization as well as entropic contributions, we simulate the dissociation of the charge-transfer state in polymer-fullerene bilayer solar cells. The model further explains experimental results of almost field independent charge separation in bilayers of molecular systems with fullerenes and provides important guidelines at the molecular level for maximizing the efficiencies of organic solar cells...
April 26, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28433531/discovery-and-optimization-of-selective-fgfr4-inhibitors-via-scaffold-hopping
#12
Yikai Wang, Zhengxia Chen, Meibi Dai, Peipei Sun, Chunqiu Wang, Yang Gao, Haixia Zhao, Wenqin Zeng, Liang Shen, Weifeng Mao, Tian Wang, Guoping Hu, Jian Li, Shuhui Chen, Chaofeng Long, Xiaoxin Chen, Junhua Liu, Yang Zhang
Introduction of a Michael acceptor on a flexible scaffold derived from pan-FGFR inhibitors has successfully yielded a novel series of highly potent FGFR4 inhibitors with selectivity over FGFR1. Due to reduced lipophilicity and aromatic ring count, this series demonstrated improved solubility and permeability. However, plasma instability and fast metabolism limited its potential for in vivo studies. Efforts have been made to address these problems, which led to the discovery of compound (-)-11 with improved stability, CYP inhibition, and good activity/selectivity for further optimization...
April 5, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28433416/static-postural-control-in-youth-with-osteogenesis-imperfecta-type-i
#13
Annie Pouliot-Laforte, Martin Lemay, Frank Rauch, Louis-Nicolas Veilleux
OBJECTIVE: To assess static postural control in eyes-open and eyes-closed conditions in individuals with osteogenesis imperfecta (OI) type I as compared to typically developing (TD) individuals. The second aim was to explore the relation between postural control and lower-limbs muscle function. DESIGN: This is a cross-sectional study. SETTINGS: The study was carried out in the outpatient department of a pediatric orthopedic hospital. PARTICIPANTS: 22 individuals with OI type I (mean age [range]: 13...
April 19, 2017: Archives of Physical Medicine and Rehabilitation
https://www.readbyqxmd.com/read/28433041/path-integral-molecular-dynamics-with-surface-hopping-for-thermal-equilibrium-sampling-of-nonadiabatic-systems
#14
Jianfeng Lu, Zhennan Zhou
In this work, a novel ring polymer representation for a multi-level quantum system is proposed for thermal average calculations. The proposed representation keeps the discreteness of the electronic states: besides position and momentum, each bead in the ring polymer is also characterized by a surface index indicating the electronic energy surface. A path integral molecular dynamics with surface hopping (PIMD-SH) dynamics is also developed to sample the equilibrium distribution of the ring polymer configurational space...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28433039/diffusion-in-quasi-one-dimensional-channels-a-small-system-n-p-t-transition-state-theory-for-hopping-times
#15
Sheida Ahmadi, Richard K Bowles
Particles confined to a single file, in a narrow quasi-one-dimensional channel, exhibit a dynamic crossover from single file diffusion to Fickian diffusion as the channel radius increases and the particles begin to pass each other. The long time diffusion coefficient for a system in the crossover regime can be described in terms of a hopping time, which measures the time it takes for a particle to escape the cage formed by its neighbours. In this paper, we develop a transition state theory approach to the calculation of the hopping time, using the small system isobaric-isothermal ensemble to rigorously account for the volume fluctuations associated with the size of the cage...
April 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28431748/a-benchtop-biorobotic-platform-for-in-vitro-observation-of-muscle-tendon-dynamics-with-parallel-mechanical-assistance-from-an-elastic-exoskeleton
#16
Benjamin D Robertson, Siddarth Vadakkeveedu, Gregory S Sawicki
We present a novel biorobotic framework comprised of a biological muscle-tendon unit (MTU) mechanically coupled to a feedback controlled robotic environment simulation that mimics in vivo inertial/gravitational loading and mechanical assistance from a parallel elastic exoskeleton. Using this system, we applied select combinations of biological muscle activation (modulated with rate-coded direct neural stimulation) and parallel elastic assistance (applied via closed-loop mechanical environment simulation) hypothesized to mimic human behavior based on previously published modeling studies...
March 21, 2017: Journal of Biomechanics
https://www.readbyqxmd.com/read/28430482/hopping-time-scales-and-the-phonon-liquid-electron-crystal-picture-in-thermoelectric-copper-selenide
#17
D J Voneshen, H C Walker, K Refson, J P Goff
The suppression of transverse phonons by liquidlike diffusion in superionic conductors has been proposed as a means to dramatically reduce thermal conductivity in thermoelectric materials [H. Lui et al. Nat. Mater. 11, 422 (2012)NMAACR1476-112210.1038/nmat3273]. We have measured the ion transport and lattice dynamics in the original phonon-liquid electron-crystal Cu_{2}Se using neutron spectroscopy. We show that hopping time scales are too slow to significantly affect lattice vibrations and that the transverse phonons persist at all temperatures...
April 7, 2017: Physical Review Letters
https://www.readbyqxmd.com/read/28430270/atomistic-non-adiabatic-dynamics-of-the-lh2-complex-with-a-gpu-accelerated-ab-initio-exciton-model
#18
Aaron Sisto, Clem Stross, Marc W van der Kamp, Michael O'Connor, Simon McIntosh-Smith, Graham T Johnson, Edward G Hohenstein, Fred R Manby, David R Glowacki, Todd J Martinez
We recently outlined an efficient multi-tiered parallel ab initio excitonic framework that utilizes time dependent density functional theory (TDDFT) to calculate ground and excited state energies and gradients of large supramolecular complexes in atomistic detail - enabling us to undertake non-adiabatic simulations which explicitly account for the coupled anharmonic vibrational motion of all the constituent atoms in a supramolecular system. Here we apply that framework to the 27 coupled bacterio-chlorophyll-a chromophores which make up the LH2 complex, using it to compute an on-the-fly nonadiabatic surface-hopping (SH) trajectory of electronically excited LH2...
April 21, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28429418/the-dynamics-of-the-reaction-of-feo-and-h2-a-model-for-inorganic-oxidation
#19
Stéphanie Essafi, David P Tew, Jeremy N Harvey
Extensive density functional theory (DFT) calculations using the B3LYP functional were used to explore the sextet and quartet energy potential energy surfaces (PESs) of the title reaction, and as a basis to fit global analytical reactive PESs. Surface-hopping dynamics on these PESs reproduce the experimentally observed reactivity and confirm that hydrogen activation rather than spin-state change is rate-limiting at low reaction energy, where the main products are Fe(+) and H2 O. A change in spin state is inefficient in the product region so that excited-state (4) Fe(+) is the dominant product...
April 21, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28428033/a-critical-analysis-of-limb-symmetry-indices-of-hop-tests-in-athletes-after-anterior-cruciate-ligament-reconstruction-a-case-control-study
#20
Alli Gokeler, Wouter Welling, Anne Benjaminse, Koen Lemmink, Romain Seil, Stefano Zaffagnini
BACKGROUND: Hop tests are frequently used to determine return to sports (RTS) after anterior cruciate ligament reconstruction (ACLR). Given that bilateral deficits are present after ACLR, this may result in a falsely high limb symmetry index (LSI), since LSI is calculated as a ratio between the values of the limbs. HYPOTHESIS: Athletes after ACLR would achieve LSI > 90% for the hop test. Secondly, athletes after ACLR demonstrate decreased jump distance on the single hop for distance (SLH) and triple leg hop for distance (TLH) and decreased number of hops for the side hop (SH) for both involved and uninvolved limbs compared to normative data of sex, age and type of sports matched healthy athletes...
April 17, 2017: Orthopaedics & Traumatology, Surgery & Research: OTSR
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