201,649 research outputs found
Maris,JJE_SciRep_2022_12_9595_open_data
No full textRaw and processed simulation data for Maris, J. J. E., Rabouw, F. T., Weckhuysen, B. M. & Meirer, F. Classification-based motion analysis of single-molecule trajectories using DiffusionLab. Sci. Rep. 12, 9595 (2022).
Details about files can be found in the README.txt files.
Additional data is available via the group Inorganic Chemistry and Catalysis, [email protected], contact person Florian Meirer
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Joe Benson with Roger Maris of the New York Yankees (photograph)
No full textJoe Benson with Roger Maris of the New York Yankees
Nova literaria Maris Balthici & Septentrionis : edita M DC XCVIII. (1698)
No full textNOVA LITERARIA MARIS BALTHICI & SEPTENTRIONIS : EDITA M DC XCVIII.
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On the identification, characterization and investigation of phase dependent coupling in neuronal networks
No full textContains fulltext :
141050.pdf (Publisher’s version ) (Open Access)Radboud Universiteit Nijmegen, 02 juni 2015Promotor : Ullsperger, M. Co-promotor : Maris, E.G.G.185 p
Preparing for perception: On the attentional modulation, perceptual relevance and physiology of oscillatory neural activity
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124938.pdf (Publisher’s version ) (Open Access)Radboud Universiteit Nijmegen, 18 maart 2014Promotor : Ullsperger, M. Co-promotor : Maris, E.G.G.192 p
Prediction of soft X-ray photo-electron/absorption spectra by ab initio calculations
No full textWe present two different theoretical approaches used to predict the photoelectron and the photoabsorption and discuss their accuracy by comparison with new experimental data.
The first method has been developed specifically for molecular inner shell excitation and ionization by Nobuhiro Kosugi since 1980 and implemented in the GSCF3 code. [1] Here the core ionized states and core-to-excited states transitions are solved within the Hartree-Fock approximation by explicitly taking into account the core hole. The excited orbitals to be singly occupied by the core-electron excitations are optimized within the STatic EXchange (STEX) method by freezing the core and the occupied valence HF orbitals of the corresponding core hole state. The calculations have been run for several molecules of biological interest (tyramine, tryptamine, tryptophol, barbituric and thiobarbituric acid) and the obtained XPS and NEXAFS spectra have been compared with the experimental results. [2]
The second approach has been developed by Angela Acocella in order to investigate the onset of the ionization dynamics in photoelectron spectroscopy with a quantum-mechanical time-dependent propagator used to evolve the electronic wavefunction [3] with the aim to correlate it to the spectral analysis. In practice, the high energy of the incoming photon triggers a complicated re-organization of the wavefunction where the usually dominant one-photon contribution is combined with all the possible many-photon contributions of the same energy, together with the continuum states of the ionized electron. The presented model proved to reproduce with reasonable accuracy both XPS and UPS spectra of the coronene molecule. [4]
[1] N. Kosugi and H. Kuroda, Chem. Phys. Lett. 74 (1980) 490.
N. Kosugi and H. Kuroda, Chem. Phys. Lett., 94 (1983) 377.
N. Kosugi, Theor. Chim. Acta, 72 (1987) 149.
[2] M. Coreno, V. Feyer, O. Plekan, K. C. Prince, R. Richter; W. Caminati, L. Evangelisti, B. M. Giuliano, A. Maris, S. Melandri, manuscript in preparation.
[3] A. Acocella, G. A. Jones and F. Zerbetto, J. Phys. Chem. A 110 (2006) 5164-5172.
A. Acocella, F. Carbone and F. Zerbetto, J. Am. Chem. Soc., 132 (2010) 12166-12167.
[4] A. Acocella, M. De Simone, F. Evangelista, M. Coreno and F. Zerbetto, paper submitted
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