Search for author: V. Carravetta

Found: 46 entries.

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1.

Hybrid density functional -- molecular mechanics calculations for core-electron binding energies of glycine in water solution J. Niskanen, N. Arul Murugan, Z. Rinkevicius, O. Vahtras, C. Li, S. Monti, V. Carravetta and H. Ågren Phys, Chem. Chem. Phys. 15, 244. (2013)

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2.

Core-valence double photoionisation of the CS2 molecule E. Andersson, J. Niskanen, L. Hedin, J.H.D. Eland, P. Linusson, L. Karlsson, J.-E. Rubensson, V. Carravetta, H. Ågren and R. Feifel J. Chem. Phys. 133, 094305 (2010)

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3.

Experimental and theoretical study of core-valence double photoionization of OCS J. Niskanen, V. Carravetta, O. Vahtras, H. Ågren, H. Aksela, E. Andersson, L. Hedin, P. Linusson, J.H.D. Eland, L. Karlsson, J.-E. Rubensson and R. Feifel Phys. Rev. A, 82, 043436 (2010)

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4.

Valence photoionization of LiCl clusters J. Niskanen, S. Urpelainen, S. Aksela, H. Aksela, O. Vahtras, V. Carravetta and H. Agren Phys. Rev. A 81, 043401 (2010)

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5.

Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces W.-H. Zhang, B. Gao, J.-L. Yang, Z.Y. Wu, V. Carravetta and Y. Luo J. Chem. Phys. 130 (2009) 054705

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6.

Oxidation States of Graphene: Insights from Computational Spectroscopy W.-H. Zhang, V. Carravetta, Z.Y. Li, Y. Luo and J.-L. Yang J. Chem. Phys. 131 (2009) 244505.

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7.

Quantum molecular dynamics study of water on TiO2(110) surface W.-H. Zhang, J.-L. Yang, Y. Luo, S. Monti and V. Carravetta J. Chem. Phys. 129, 064703 (2008)

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8.

X-ray Absorption and Resonant Auger spectroscopy of O2 in the vicinity of the O1s → σ* resonance: Experiment and Theory R. Feifel, Y. Velkov, V. Carravetta, C. Angeli, R. Cimiraglia, P. Sałek, F. Gel’mukhanov, S. L. Sorensen, M. N. Piancastelli, A. De Fanis, K. Okada, M. Kitajima, T. Tanaka, H. Tanaka and K. Ueda J. Chem. Phys. \bf 128, 064304 (2008) DOI: 10.1063/1.2831920

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9.

Effects due to interadsorbate interactions on the dipeptide/TiO2 surface binding mechanism investigated by molecular dynamics simulations S. Monti, V. Carravetta, W.-H. Zhang and J.-L. Yang J. Phys. Chem. C 111 (2007) 7765.

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10.

Electronic Doppler effect in resonant Auger decay of CO molecules upon excitation near a shake-up Π resonance S. L. Sorensen, M. Kitajima, T. Tanaka, M. Hoshino, H. Tanaka, Y. Tamenori, R. Sankari, M. N. Piancastelli, K. Ueda, Y. Velkov, I. Minkov, V. Carravetta and F. Gel'mukhanov Phys Rev A 76, 062704 (2007) DOI: 10.1103/PhysRevA.76.062704

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11.

A polarization propagator for X-ray spectra U. Ekstrom, P. Norman, V. Carravetta and H. Ågren Phys. Rev. Letters, 97, 143001 (2006).

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12.

Inner-shell absorption spectroscopy of amino acids. K. Kaznacheyev, A. Osanna, C. Jacobsen, O. Plashkevytch, O. Vahtras, H. Ågren, V. Carravetta and A.P. Hitchcock J. Phys. Chem. A+, 106, 3153 (2002).

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13.

A screened static-exchange potential for core electron excitations V. Carravetta, O. Plashkevych and H. Ågren Chem. Phys., 263, 231 (2001). Attached: screened_STEX.pdf

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14.

Dynamical suppression of atomic peaks in resonant dissociative photoemission. P. Sałek, V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, B. Schimmelpfennig, M. -N. Piancastelli, S. L. Sorensen, R. Feifel, I. Hjelte, M. Bässler, S. Svensson O. Björneholm and A. Naves de Brito Chem. Phys. Letters, 343, 332 (2001).

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15.

Theory and first principle calculations of dissociative resonant photoionization. The evolution of atomic peaks and holes P. Sałek, V. Carravetta, F. Gel'mukhanov and H. Ågren J. Chem. Phys. 116 (2), 629-645 (2001)

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16.

Ab initio calculations of molecular resonant photoemission spectra V. Carravetta, H. Ågren, O. Vahtras and H.J.Aa. Jensen J. Chem. Phys. 113, 7790 (2000).

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17.

On the validity of the equivalent cores approximation for computing X-ray photoemission and photoabsorption spectral bands O. Plashkevych, T. Privalov, H. Ågren, V. Carravetta and K. Ruud Chem. Phys., 260, 11 (2000) Attached: vibro_published.pdf

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18.

Vibronic structure fingerprints in NEXAFS: a theoretical study of 2-mercaptobenzoxazole. O. Plashkevych, H. Ågren, V. Carravetta, G. Contini and G. Polzonetti Chem. Phys. Letters, 327, 7 (2000) Attached: mbovib_published.pdf

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19.

A theoretical investigation of sulphur K-shell X-ray absorption of cysteine Y. Mochizuki, H. Ågren, L.G.M. Pettersson and V. Carravetta Chem. Phys. Letters, 309, 241 (1999)

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20.

Near-edge X-ray absorption and dichroism in amino acids L. Yang, V. Carravetta, O. Vahtras, O. Plashkevych and H. Ågren J. Synchrotron Rad., 6, 708 (1999)

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21.

Orientational probing of multi-layer 2-mercaptobenzoxazole through NEXAFS:An experimental and theoretical study V. Carravetta, G. Contini, O. Plashkevytch, H. Ågren and and G. Polzonetti J. Phys. Chem. A 103, 4641 (1999)

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22.

Orientation of 10,11-Dihydrocinchonidine on Pt(111) T. Evans, A.P. Woodhead, A. Gutièrrez-Soza, G. Thornton, T.J. Hall, A.A. Davis, N.A. Young, P.B. Wells, R.J. Oldman, O. Plashkevych, O. Vahtras, H. Ågren and V. Carravetta Surface Science Letters, 436, L691-L696 (1999) Attached: surfsc436.pdf

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23.

A theoretical study of the near-edge X-ray absorption spectra of some larger amino acids V. Carravetta, O. Plashkevych and H. Ågren J. Chem. Phys., 109, 1456 (1998) Attached: JCP01456.pdf

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24.

Channel interference in resonant Auger scattering by surface adsorbated molecules F. Gel'mukhanov, V. Carravetta and H. Ågren Phys.Rev.B \bf 58, No 4, 2216-2227 (1998)

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25.

Energy-dependent valence photoelectron spectra of SF6. Ab initio calculations and measurements L. Yang, O. Vahtras, H. Ågren, V. Carravetta, L. Karlsson, B. Wannberg, D.M.P. Holland and M.A. MacDonald J. Electron Spectrosc. Rel. Phenom. 94 (1998) 163

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26.

Theoretical study of X-ray circular dichroism of amino acids O. Plashkevych, V. Carravetta, O. Vahtras and H. Ågren Chem. Phys. 232, 49 (1998) Attached: amino1_published.pdf

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27.

Ab initio static exchange calculations of shake-up spectra of molecules and surface adsorbates V. Carravetta, L. Yang, O. Vahtras, H. Ågren and L.G.M. Pettersson J. Phys. IV (C2), 7, 519 (1997).

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28.

Direct SCF - Direct Static Exchange calculations of electronic spectra H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Theor. Chem. Accounts. 97, 14 (1997)

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29.

Excitation-energy-dependent resonant photoemission: C 1s-π* spectra of carbon monoxide V. Carravetta, F. Kh. Gel'mukhanov, H. Ågren, S. Sundin, S.J. Osborne, A. Kikas, O. Björneholm, A. Ausmees and S. Svensson Phys.Rev.A 56, 4665 (1997)

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30.

On the initial and final state rules for prediction of near-edge X-ray absorption intensities L. Yang, H. Ågren, L.G.M. Pettersson and V. Carravetta J. Electron Spectr. 82, 209 (1997)

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31.

Ordinary and rotatory intensities for X-ray absorption at the C-1s edge organic chiral molecules:propylene oxide, trans 1,2- dimethylcyclopropane V. Carravetta, O. Plachkevytch, O. Vahtras and H. Ågren Chem. Phys. Letters, 257, 70-78 (1997) Attached: 9866.pdf

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32.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates and polymers H. Ågren, L. G.M. Pettersson, V. Carravetta, Y. Luo, L. Yang and O. Vahtras J. Phys. IV 7 (1997) C2-515

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33.

Theoretical investigation of UV photoelectron spectra of pyridine compound molecules L. Yang, H. Ågren and V. Carravetta J. Electron Spectrosc. Rel. Phenom. 87 (1997) 141

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34.

Cluster modelling of core electron photoabsorption of CO adsorbed on Cu (100) L.G.M. Pettersson, H. Ågren, V. Carravetta and O. Vahtras Surface Science, 365, 581 (1996)

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35.

On the interpretation of the NEXAFS spectrum of molecular oxygen H. Ågren, L. Yang, V. Carravetta and L.G.M. Pettersson Chem. Phys. Letters, 259, 21 (1996)

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36.

Self-consistent field calculations of X-ray emission spectra of surface adsorbates: CO/Cu(100) V. Carravetta, L.G.M. Pettersson, O. Vahtras and H. Ågren Surface Science \bf 369, 146 (1996)

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37.

Static exchange and quantum defect analysis of X-ray absorption spectra of carbonyl compounds. L. Yang, H. Ågren, V. Carravetta and L.G.M. Pettersson Physica Scripta, 54, 614 (1996)

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38.

Calculation of NEXAFS spectra for surface-adsorbated Hydroxyl on Cu(111) L.G.M. Pettersson, H. Ågren, O. Vahtras and V. Carravetta J. Chem. Phys. 103, 8713 (1995)

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39.

Near-edge core photoabsorption of polyenes. V. Carravetta, H. Ågren, L.G.M. Pettersson and O. Vahtras J. Chem. Phys. 102, 5589 (1995)

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40.

Near-edge core photoionization of polyacenes. Model molecules for graphite. H. Ågren, V. Carravetta and O. Vahtras Chem. Phys. 195, 47 (1995)

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41.

Orientational probing of polymeric thin films by NEXAFS.Calculations on polytetrafluoroethylene. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Phys. Rev. B 51, 17848 (1995)

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42.

Static exchange calculations of X-ray absorption fine structures of polymers and surface adsorbates. H. Ågren, V. Carravetta, O. Vahtras and L.G.M. Pettersson Physica B. 208-209, 477 (1995)

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43.

Direct -atomic orbital, static exchange calculations of photoabsorption spectra of large molecules H. Ågren, V, Carravetta, O. Vahtras and L.G.M. Pettersson Chem. Phys. Letters 75, 222 (1994)

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44.

Accurate photoionization cross sections in diatomic molecules studied by multi-configuration linear response theory V. Carravetta, Y. Luo and H. Ågren Chem. Phys. 174, 141 (1993)

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45.

Multi-configuration linear response approaches to photoionization cross sections. H. Ågren, V. Carravetta, H.J. Aa. Jensen, P. Jørgensen and J. Olsen Phys. Rev. A, 47, 3810 (1993)

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46.

The core electron shake phenomenon H. Ågren and V. Carravetta Int. J. Quant. Chem. 42, 685 (1992)

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