Fusion Engineering Design 88, 657-660 (2013).Preprint download: pdf K. Hansen, G. Montavon, F. Biegler, S. Fazli, M. Rupp, M. Scheffler, O.A. von Lilienfeld, A. Tkatchenko, and K.-R. Müller,Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies. J. Chem. Lett. 584, 74-78 (2013).Reprint download: pdf A. Tkatchenko, A. Ambrosetti, and R.A. DiStasio Jr., Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem. J. Chem. Supplementary Figure S1 shows typical spectra from the three NOPAs.The sample is contained in a cuvette with 250-μm-thick fused-silica windows and ~300-μm optical path.
Scholes G. D., Fleming G. R., Olaya-Castro A. & van Grondelle R. Lessons from nature about solar light harvesting. Phys. Rev. B 88, 165122 (2013).Reprint download: pdf C. Baldauf, K. Pagel, S. Warnke, G. von Helden, B. Koksch, V. Blum, and M. Scheffler, How Cations Change Peptide Structure. The system drives three independent non-collinear optical parametric amplifiers (NOPAs)40, which generate the pump and the probe pulses for the time-resolved experiments.
Octopus: a tool for the application of time-dependent density functional theory. Photoexcitation of a light-harvesting supramolecular triad: a time-dependent DFT study. J. Phys. Phys. Rev. B 88, 075105 (2013).Reprint download: pdf Y. Cho, S.K. Min, J. Yun, W.Y. Kim, A. Tkatchenko, and K.S. Kim, Noncovalent Interactions of DNA Bases with Naphthalene and Graphene. J. Chem.
Nature 463, 644–647 (2010). Ishizaki A. & Fleming G. R. Theoretical examination of quantum coherence in a photosynthetic system at physiological temperature. The resulting changes in transmission were monitored in the near-infrared spectral range between 800 and 1,000 nm. Theory Comput. 5, 834–843 (2009). Spallanzani N. et al.
P. Agrawal, A. Tkatchenko, and L. Kronik, Pair-wise and many-body dispersive interactions coupled to an optimally-tuned range-separated hybrid functional. J. Chem. Based on previous reports28, this peak is mostly likely dominated by the carotenoid radical anion of the C+-P-C60− biradical, as the extinction coefficient of the carotenoid radical exceeds that of the fullerene anion by about one order of magnitude. Phys. Rev. B 87, 155311 (2013).Reprint download: pdf B. Schuler, W. Liu, A. Tkatchenko, N. Moll, G. Meyer, A. Mistry, D. Fox, and L. Gross, Adsorption geometry determination of single molecules by atomic force microscopy.
Rev. Lett. 111, 045502 (2013).Reprint download: pdf, Supplementary material: pdf M. Rossi, M. Scheffler, and V. Blum, Impact of Vibrational Entropy on the Stability of Unsolvated Peptide Helices with Increasing Length. J. Phys. Res. 34, 40–48 (2001). Kuciauskas D. et al.
Pump-deplete-probe spectroscopy and the puzzle of carotenoid dark states. J. Phys. These spectra are calculated by taking as an initial condition not only the nuclear geometry at time τi but also the excited-state electronic charge density n(r, τi) reached by the molecule during its initial, free time evolution. Conical intersection dynamics of the primary photoisomerization event in vision. The spectra are shown in Supplementary Fig. S7. To deduce these spectra, additional TDDFT simulations are performed, impulsively re-exciting the system at the chosen delay time τi and computing the propagation for an additional 18.6 fs at time steps of 1.7 as.
Chem. B 117 (18), 5574-5584 (2013).Reprint download: pdf, DOI: 10.1021/jp402087e. M. Rossi, A. Tkatchenko, S.B. Rempe, and S. Varma, Role of methyl-induced polarization in ion binding. Among the most prominent features are: (i) a slowly rising and long-lived photoinduced absorption peaking at around 575 nm, (ii) a long-lived photobleaching band centred around 523 nm and (iii) a short-lived increased transmission band extending from 540 to 580 nm. Figure 3: Quantum dynamics simulations of the charge-transfer process. (a) Simulated charge transfer in the triad occurs in ~70 fs (green line). Temporal oscillations with a period of ~30 fs suggest that coherent nuclear motion drives this charge transfer. Chem. Phys. 350, 45–55 (2008). Kumar A. T. N., Rosca F., Widom A. & Champion P. M. Investigations of amplitude and phase excitation profiles in femtosecond coherence spectroscopy. J. Chem.
Chem. 113, 155-160 (2013).Reprint download: pdf. R.A. DiStasio, Jr., V.V. Gobre, and A. Tkatchenko,Many-Body van der Waals Interactions in Biology, Chemistry, and Physics. View the Ryan White HIV/AIDS Program legislation. HRSA develops policies that implement the legislation, providing guidance to recipients in understanding and implementing legislative requirements. Photosynthetic light harvesting by carotenoids: detection of an intermediate excited state.
The ΔT/T values are plotted on a linear colour scale extending from −0.05 to 0.12.The blue and red lines highlight the time evolution of the centre wavelengths of the porphyrin and charge-transfer bands, respectively. Phys. 139, 174701 (2013).Reprint download: pdf O.T. Hofmann, V. Atalla, N. Moll, P. Rinke, and M. Scheffler,Interface dipoles of organic molecules on Ag(111) in hybrid density-funktional theory. The dashed lines are guides to the eye, emphasizing coherent oscillations of both amplitude and center wavelength of the charge-transfer resonance. Chem. Lett. 4, 735-739 (2013).Reprint download: pdf W. Gao and A. Tkatchenko,Electronic Structure and van der Waals Interactions in the Stability and Mobility of Point Defects in Semiconductors.
Название файла: tc-7-1591-2013.pdf
Размер файла: 485 Килобайт
Количество загрузок: 941
Количество просмотров: 498