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showing 10 items of 31271 documents
CCDC 843328: Experimental Crystal Structure Determination
2011
Related Article: J.Vallejo, I.Castro, J.Ferrando-Soria, M.del P.Deniz-Hernandez, C.Ruiz-Perez, F.Lloret, M.Julve, R.Ruiz-Garcia, J.Cano|2011|Inorg.Chem.|50|2073|doi:10.1021/ic1025203
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Energy transfer in LH2 of Rhodospirillum Molischianum, studied by subpicosecond spectroscopy and configuration interaction exciton calculations.
2001
Two color transient absorption measurements were performed on a LH2 complex from Rhodospirillum molischianum by using several excitation wavelengths (790, 800, 810, and 830 nm) and probing in the spectral region from 790 to 870 nm at room temperature. The observed energy transfer time of ∼1.0 ps from B800 to B850 at room temperature is longer than the corresponding rates in Rhodopseudomonas acidophila and Rhodobacter sphaeroides. We observed variations (0.9-1.2 ps) of B800-850 energy transfer times at different B800 excitation wavelengths, the fastest time (0.9 ps) was obtained with 800 nm excitation. At 830 nm excitation the energy transfer to the B850 ring takes place within 0.5 ps. The m…
Variable time amplitude amplification and quantum algorithms for linear algebra problems
2012
Quantum amplitude amplification is a method of increasing a success probability of an algorithm from a small epsilon>0 to Theta(1) with less repetitions than classically. In this paper, we generalize quantum amplitude amplification to the case when parts of the algorithm that is being amplified stop at different times. We then apply the new variable time amplitude amplification to give two new quantum algorithms for linear algebra problems. Our first algorithm is an improvement of Harrow et al. algorithm for solving systems of linear equations. We improve the running time of the algorithm from O(k^2 log N) to O(k log^3 k log N) where k is the condition number of the system of equations. …
Discrete spectral incoherent solitons in nonlinear media with noninstantaneous response
2011
International audience; We show theoretically that nonlinear optical media characterized by a finite response time may support the existence of discrete spectral incoherent solitons. The structure of the soliton consists of three incoherent spectral bands that propagate in frequency space toward the low-frequency components in a discrete fashion and with a constant velocity. Discrete spectral incoherent solitons do not exhibit a confinement in the space-time domain, but exclusively in the frequency domain. The kinetic theory describes in detail all the essential properties of discrete spectral incoherent solitons: A quantitative agreement has been obtained between simulations of the kinetic…
On asymptotic behavior of solutions to higher-order sublinear Emden–Fowler delay differential equations
2017
Abstract We study asymptotic behavior of solutions to a class of higher-order sublinear Emden–Fowler delay differential equations. Our theorems improve several results reported recently in the literature. Two examples are provided to illustrate the importance and advantages of new criteria.
ORBITALLY NONEXPANSIVE MAPPINGS
2015
We define a class of nonlinear mappings which is properly larger than the class of nonexpansive mappings. We also give a fixed point theorem for this new class of mappings.
Global Existence for Nonlinear Parabolic Problems With Measure Data– Applications to Non-uniqueness for Parabolic Problems With Critical Gradient ter…
2011
Abstract In the present article we study global existence for a nonlinear parabolic equation having a reaction term and a Radon measure datum: where 1 < p < N, Ω is a bounded open subset of ℝN (N ≥ 2), Δpu = div(|∇u|p−2∇u) is the so called p-Laplacian operator, sign s ., ϕ(ν0) ∈ L1(Ω), μ is a finite Radon measure and f ∈ L∞(Ω×(0, T)) for every T > 0. Then we apply this existence result to show wild nonuniqueness for a connected nonlinear parabolic problem having a gradient term with natural growth.
On Whitham and Related Equations
2017
The aim of this paper is to study, via theoretical analysis and numerical simulations, the dynamics of Whitham and related equations. In particular, we establish rigorous bounds between solutions of the Whitham and Korteweg–de Vries equations and provide some insights into the dynamics of the Whitham equation in different regimes, some of them being outside the range of validity of the Whitham equation as a water waves model.