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https://www.readbyqxmd.com/read/29166106/nodeless-vibrational-amplitudes-and-quantum-nonadiabatic-dynamics-in-the-nested-funnel-for-a-pseudo-jahn-teller-molecule-or-homodimer
#1
William K Peters, Vivek Tiwari, David M Jonas
The nonadiabatic states and dynamics are investigated for a linear vibronic coupling Hamiltonian with a static electronic splitting and weak off-diagonal Jahn-Teller coupling through a single vibration with a vibrational-electronic resonance. With a transformation of the electronic basis, this Hamiltonian is also applicable to the anti-correlated vibration in a symmetric homodimer with marginally strong constant off-diagonal coupling, where the non-adiabatic states and dynamics model electronic excitation energy transfer or self-exchange electron transfer...
November 21, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29165603/all-roads-lead-to-the-vacuole-autophagic-transport-as-part-of-the-endomembrane-trafficking-network-in-plants
#2
Kamila Kalinowska, Erika Isono
Plants regulate their development and response to the changing environment by sensing and interpreting environmental signals. Intracellular trafficking pathways including endocytic-, vacuolar-, and autophagic trafficking are important for the various aspects of responses in plants. Studies in the last decade have shown that the autophagic transport pathway uses common key components of endomembrane trafficking as well as specific regulators. A number of factors previously described for their function in endosomal trafficking have been discovered to be involved in the regulation of autophagy in plants...
November 19, 2017: Journal of Experimental Botany
https://www.readbyqxmd.com/read/29164879/efficient-singlet-fission-and-triplet-pair-emission-in-a-family-of-zethrene-diradicaloids
#3
Steven Lukman, Johannes M Richter, Le Yang, Pan Hu, Jishan Wu, Neil C Greenham, Andrew J Musser
Singlet fission offers the potential to overcome thermodynamic limits in solar cells by converting the energy of a single absorbed photon into two distinct triplet excitons. However, progress is limited by the small family of suitable materials, and new chromophore design principles are needed. Here, we experimentally vindicate the design concept of diradical stabilisation, in a tuneable family of functionalised zethrenes. All molecules in the series exhibit rapid formation of a bound, spin-entangled triplet-pair state TT...
November 22, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29164870/quantitative-visualization-of-nanoscale-ion-transport
#4
Lushan Zhou, Yongfeng Gong, Jianghui Hou, Lane A Baker
Understanding ion transport properties at various interfaces, especially at small length scales, is critical in advancing our knowledge of membrane materials and cell biology. Recently, we described potentiometric-scanning ion conductance microscopy (P-SICM) for ion conductance measurement in polymer membrane and epithelial cell monolayers at discrete points in a sample. Here, we combine hopping mode techniques with P-SICM to allow simultaneous nanometer scale conductance and topography mapping. First validated with standard synthetic membranes and then demonstrated in living epithelial cell monolayer under physiological conditions, this new method allows direct visualization of heterogeneous ion transport of biological samples for the first time...
November 22, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/29164167/single-leg-hop-test-performance-and-isokinetic-knee-strength-after-anterior-cruciate-ligament-reconstruction-in-athletes
#5
Ted Sueyoshi, Akihiro Nakahata, Gen Emoto, Tomoki Yuasa
Background: Isokinetic strength and hop tests are commonly used to assess athletes' readiness to return to sport after knee surgery. Purpose/Hypothesis: The purpose of this study was to investigate the results of single-leg hop and isokinetic knee strength testing in athletes who underwent anterior cruciate ligament reconstruction (ACLR) upon returning to sport participation as well as to study the correlation between these 2 test batteries. The secondary purpose was to compare the test results by graft type (patellar tendon or hamstring)...
November 2017: Orthopaedic Journal of Sports Medicine
https://www.readbyqxmd.com/read/29160235/possibile-half-metallicity-and-variable-range-hopping-transport-in-sb-substituted-fe-sub-2-sub-tisn-heusler-alloys
#6
Sayan Chaudhuri, P A Bhobe, Arun Kumar Nigam
Investigation of magnetotransport properties on Fe<sub>2</sub>TiSn<sub>1-x</sub>Sb<sub>x</sub> with 0 ≤ x ≤ 0.6 are presented in this paper. The substitution of Sb in place of Sn decreases the antisite disorder as evident from X ray diffraction patterns as well as from transport properties measurement. The much-disputed upturn in low temperature electrical resistivity of Fe<sub>2</sub>TiSn has been demonstrated to be a result of weak localization induced by antisite disorder...
November 21, 2017: Journal of Physics. Condensed Matter: An Institute of Physics Journal
https://www.readbyqxmd.com/read/29160069/correction-to-analysis-of-the-geometrical-evolution-in-on-the-fly-surface-hopping-nonadiabatic-dynamics-with-machine-learning-dimensionality-reduction-approaches-classical-multidimensional-scaling-and-isometric-feature-mapping
#7
Xusong Li, Yu Xie, Deping Hu, Zhenggang Lan
No abstract text is available yet for this article.
November 21, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29158956/validity-of-functional-screening-tests-to-predict-lost-time-lower-quarter-injury-in-a-cohort-of-female-collegiate-athletes
#8
P David Walbright, Nicole Walbright, Heidi Ojha, Todd Davenport
Background: Lower quarter injuries account for more than 50% of all injuries in collegiate athletics. Neuromuscular screening tests could potentially identify athletes who are at risk for sustaining an injury. While previous research has studied individual tests, the authors of this paper are unaware of any study that has compared diagnostic accuracy of multiple neuromuscular screening tests within one study cohort. Hypothesis/Purpose: The purpose of this study was to examine the accuracy of three common neuromuscular screening tests to predict the occurrence of a lower quarter injury in female collegiate volleyball and basketball players...
November 2017: International Journal of Sports Physical Therapy
https://www.readbyqxmd.com/read/29157864/new-caspase-1-inhibitor-by-scaffold-hopping-into-bio-inspired-3d-fragment-space
#9
Anne Brethon, Laurent Chantalat, Olivier Christin, Laurence Clary, Jean-François Fournier, Marcus Gastreich, Craig S Harris, Tatiana Isabet, Jonathan Pascau, Etienne Thoreau, Didier Roche, Vincent Rodeschini
Virtual fragmentation of a library of 12,000 compounds inspired by natural products led to a dataset of 153,000 fragments that was used as a source to identify effective P2-P3 scaffold replacement solutions for peptidic Caspase-1 inhibitors. Our strategy led to the identification of an original 2-azabicyclo-octane scaffold (2-ABO) that was further elaborated into the potent Caspase-1 inhibitor CD10847 (IC50 = 17 nM). The crystal structure of Caspase-1 in complex with CD10847 was obtained, and its binding mode was shown to be similar to the one predicted by docking and in good agreement with other known inhibitors...
November 9, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29155410/gate-tunable-strong-weak-localization-transition-in-few-layer-black-phosphorus
#10
Gen Long, Shuigang Xu, Xiangbin Cai, Zefei Wu, Tianyi Han, Jiangxiazi Lin, Chun Cheng, Yuan Cai, Xinran Wang, Ning Wang
Atomically-thin black phosphorus (BP) field effect transistors show strong-weak localization transition, which is tunable through gate voltages. Hopping transports through charge impurity-induced localized states are observed at low carrier density regime. Variable-range hopping model is applied to simulate scattering behaviors of charge carriers. In the high carrier concentration regime, a negative magnetoresistance indicates weak localization effects. The extracted phase coherence length is power-law temperature-dependent (~T<sup>-0...
November 20, 2017: Nanotechnology
https://www.readbyqxmd.com/read/29154541/characteristic-%C3%AE-acid-derivatives-from-humulus-lupulus-with-antineuroinflammatory-activities
#11
Jiayuan Li, Ning Li, Xuezheng Li, Gang Chen, Cungang Wang, Bin Lin, Yue Hou
Twenty compounds, including 14 new α-acid derivatives, a new chromone, and five known compounds, were identified from the pistillate inflorescence of Humulus lupulus (hops), and their structures were elucidated via physical data analysis. The absolute configurations of new α-acid derivatives 1-11b were determined by comparing their computed and experimental electronic circular dichroism spectra using TDDFT and NMR spectroscopic data. A putative biosynthetic pathway for the identified components was deduced...
November 20, 2017: Journal of Natural Products
https://www.readbyqxmd.com/read/29152568/moir%C3%A3-excitons-from-programmable-quantum-emitter-arrays-to-spin-orbit-coupled-artificial-lattices
#12
Hongyi Yu, Gui-Bin Liu, Jianju Tang, Xiaodong Xu, Wang Yao
Highly uniform and ordered nanodot arrays are crucial for high-performance quantum optoelectronics, including new semiconductor lasers and single-photon emitters, and for synthesizing artificial lattices of interacting quasiparticles toward quantum information processing and simulation of many-body physics. Van der Waals heterostructures of two-dimensional semiconductors are naturally endowed with an ordered nanoscale landscape, that is, the moiré pattern that laterally modulates electronic and topographic structures...
November 2017: Science Advances
https://www.readbyqxmd.com/read/29152198/trading-heat-and-hops-for-water-dehydration-effects-on-locomotor-performance-thermal-limits-and-thermoregulatory-behavior-of-a-terrestrial-toad
#13
Rodolfo C O Anderson, Denis V Andrade
Due to their highly permeable skin and ectothermy, terrestrial amphibians are challenged by compromises between water balance and body temperature regulation. The way in which such compromises are accommodated, under a range of temperatures and dehydration levels, impacts importantly the behavior and ecology of amphibians. Thus, using the terrestrial toad Rhinella schneideri as a model organism, the goals of this study were twofold. First, we determined how the thermal sensitivity of a centrally relevant trait-locomotion-was affected by dehydration...
November 2017: Ecology and Evolution
https://www.readbyqxmd.com/read/29150397/fragment-based-design-synthesis-biological-evaluation-and-sar-of-1h-benzo-d-imidazol-2-yl-1h-indazol-derivatives-as-potent-pdk1-inhibitors
#14
Ting Chen, Venkataswamy Sorna, Susie Choi, Lee Call, Jared Bearss, Kent Carpenter, Steven L Warner, Sunil Sharma, David J Bearss, Hariprasad Vankayalapati
In this work, we describe the use of the rule of 3 fragment-based strategies from biochemical screening data of 1100 in-house, small, low molecular weight fragments. The sequential combination of in silico fragment hopping and fragment linking based on S160/Y161/A162 hinge residues hydrogen bonding interactions leads to the identification of novel 1H-benzo[d]imidazol-2-yl)-1H-indazol class of Phosphoinositide-Dependent Kinase-1 (PDK1) inhibitors. Consequent SAR and follow-up screening data led to the discovery of two potent PDK1 inhibitors: compound 32 and 35, with an IC50 of 80 nM and 94 nM, respectively...
October 28, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/29147547/multi-dimensional-charge-transport-in-supramolecular-helical-foldamer-assemblies
#15
Alejandro Méndez-Ardoy, Nagula Markandeya, Xuesong Li, Yu-Tang Tsai, Gilles Pecastaings, Thierry Buffeteau, Victor Maurizot, Luca Muccioli, Frédéric Castet, Ivan Huc, Dario M Bassani
Aromatic foldamers are bioinspired architectures whose potential use in materials remains largely unexplored. Here we report our investigation of vertical and horizontal charge transport over long distances in helical oligo-quinolinecarboxamide foldamers organized as single monolayers on Au or SiO2. Conductive atomic force microscopy showed that vertical conductivity is efficient and that it displays a low attenuation with foldamer length (0.06 Å(-1)). In contrast, horizontal charge transport is found to be negligible, demonstrating the strong anisotropy of foldamer monolayers...
October 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/29147016/observation-of-dielectric-universalities-in-albumin-cytochrome-c-and-shewanella-oneidensis-mr-1-extracellular-matrix
#16
K A Motovilov, M Savinov, E S Zhukova, A A Pronin, Z V Gagkaeva, V Grinenko, K V Sidoruk, T A Voeikova, P Yu Barzilovich, A K Grebenko, S V Lisovskii, V I Torgashev, P Bednyakov, J Pokorný, M Dressel, B P Gorshunov
The electrodynamics of metals is well understood within the Drude conductivity model; properties of insulators and semiconductors are governed by a gap in the electronic states. But there is a great variety of disordered materials that do not fall in these categories and still respond to external field in an amazingly uniform manner. At radiofrequencies delocalized charges yield a frequency-independent conductivity σ 1(ν) whose magnitude exponentially decreases while cooling. With increasing frequency, dispersionless conductivity starts to reveal a power-law dependence σ 1(ν)∝ν (s) with s < 1 caused by hopping charge carriers...
November 16, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29141436/surface-hopping-dynamics-including-intersystem-crossing-using-the-algebraic-diagrammatic-construction-method
#17
Sebastian Mai, Felix Plasser, Mathias Pabst, Frank Neese, Andreas Köhn, Leticia González
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping including arbitrary couplings) dynamics method. The implementation is intended to enable computationally efficient, reliable, and easy-to-use nonadiabatic dynamics simulations of intersystem crossing in organic molecules. The methodology is evaluated for the 2-thiouracil molecule...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29141421/accuracy-of-trajectory-surface-hopping-methods-test-for-a-two-dimensional-model-of-the-photodissociation-of-phenol
#18
Weiwei Xie, Wolfgang Domcke
Trajectory surface hopping (TSH) methods have been widely used for the study of nonadiabatic molecular dynamics. In the present work, the accuracy of two TSH algorithms, Tully's fewest switching algorithm and an algorithm based on the Landau-Zener formula, has been critically evaluated in comparison with exact nonadiabatic quantum dynamics calculations for a model of the photoinduced hydrogen-atom dissociation reaction in phenol. The model consists of three electronic states (S0, (1)ππ(*), (1)πσ(*)) and two nuclear degrees of freedom (the OH stretching coordinate and CCOH dihedral angle) and displays two successive conical intersections ((1)ππ(*)/(1)πσ(*) and (1)πσ(*)/S0)...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29140693/nonadiabatic-dynamics-of-cycloparaphenylenes-with-td-dftb-surface-hopping
#19
Ljiljana Stojanovic, Saadullah G Aziz, Rifaat Hassan Hilal, Felix Plasser, Thomas A Niehaus, Mario Barbatti
We implemented a version of the decoherence-corrected fewest switches surface hopping based on linear-response time-dependent density functional tight binding (TD-DFTB), enhanced by transition density analysis. The method has been tested for the gas-phase relaxation dynamics of two cycloparaphenylene molecules, [8]CPP and [10]CPP, explaining some important features of their nonadiabatic dynamics, such as the origin of their long fluorescence lifetimes (related to the slow radiative emission from the S1 state) and the trend of increasing the fluorescence rate with the molecular size (related to an increase in the S1-S0 energy gaps and oscillator strengths in the larger molecule)...
November 15, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/29140364/bose-hubbard-hopping-due-to-resonant-rayleigh-scattering
#20
Andrey B Matsko, Lute Maleki
We show theoretically that dynamic behavior of light confined in the modes of a nonlinear optical ring cavity characterized by resonant Rayleigh scattering can be described using the Bose-Hubbard model. Nonlinear interaction between clockwise and counterclockwise optical modes results in instability and intermode hopping occurring at a rate defined by the frequency separation of the Rayleigh doublet harmonics. Hopping may lead to an instability and breathing behavior of a Kerr frequency comb observed in the cavity...
November 15, 2017: Optics Letters
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