Experimental and theoretical study of resonant core-hole spectroscopies of gas-phase free-base phthalocyanine
de Moura, C. E. V.; Laurent, J.; Bozek, J.; Briant, M.; Çarçabal, P.; Cubaynes, D.; Shafizadeh, N.; Simon, M.; Soep, B.; Püttner, R.; Goldsztejn, G. (2023) Experimental and Theoretical Study of Resonant Core-Hole Spectroscopies of Gas-Phase Free-Base Phthalocyanine, Phys. Chem. Chem. Phys., 25 (22), 15555–15566.
Comparison among several vibronic coupling methods
Torres, A. D., de Moura, C. E. V., Oliveira, R. R., Rocha, A. B. (2022) Comparison among several vibronic coupling methods, Journal of Molecular Modeling, 28 (253).
Electron Delocalisation in Conjugated Sulfur Heterocycles Probed by Resonant Auger Spectroscopy
Martins, J. B., de Moura, C. E. V., Goldsztejn, G., Travnikova, O., Guillemin, R., Ismail, I., Journel, L., Koulentianos, D., Barbatti, M., Lago, A. F., Céolin, D., Rocco, M. L. M., Püttner, R., Piancastelli, M. N., Simon, M., Marchenko, T. (2022) Electron Delocalisation in Conjugated Sulfur Heterocycles Probed by Resonant Auger Spectroscopy, Physical Chemistry Chemical Physics, 24 (14), 8477–8487.
Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
de Moura, C. E. V., Sokolov, A. Yu. (2022) Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory, Physical Chemistry Chemical Physics 24, 4769-4784.
High-Resolution NEXAFS Study of Condensed Polyacenes
Rocco, M., Häming, M., Moura, C., Barbatti, M., Rocha, A., Schoell, A., Umbach, E. (2018) High-Resolution NEXAFS Study of Condensed Polyacenes, The Journal of Physical Chemistry C, 122(50), 28692-28701.
Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters
Tenório, B., de Moura, C. E. V., Oliveira, R., Rocha, A. (2018) Transitions energies, optical oscillator strengths and partial potential energy surfaces of inner-shell states of water clusters, Chemical Physics, 508, 26-33.
Additive Driven Increase in Donor-Acceptor Copolymer Coupling Studied by X- ray Resonant Photoemission
Garcia-Basabe, Y., Kladnik, G., Marchiori, C., de Moura, C. E. V., Floreano, L., Rocha, A., Roman, L., Morgante, A., Cvetko, D., Rocco, M. (2017) Additive Driven Increase in Donor-Acceptor Copolymer Coupling Studied by X-ray Resonant Photoemission, The Journal of Physical Chemistry C, 121(45), 25187-25194.
Breaking the disulfide chemical bond using high energy photons: the dimethyl disulfide and methyl propyl disulfide molecules
Varas, L., Coutinho, L., Bernini, R., Betancourt, A., de Moura, C. E. V., Rocha, A., Souza, G. (2017) Breaking the disulfide chemical bond using high energy photons: the dimethyl disulfide and methyl propyl disulfide molecules, RSC Advances, 7(58), 36525-36532.
Electronic and structural properties in thermally annealed PSiF-DBT:PC71BM blends for organic photovoltaics
Borges, B., Marchiori, C., Glaser, M., Garcia-Basabe, Y., de Moura, C. E. V., Rocha, A., Roman, L., Chassé, T., Casu, M., Rocco, M. (2016) Electronic and structural properties in thermally annealed PSiF-DBT:PC71BM blends for organic photovoltaics, Thin Solid Films, 615, 165-170.
VUV and soft X-ray ionization of a plant volatile: Vanillin (C8H8O3)
Betancourt, A., Coutinho, L., Bernini, R., de Moura, C. E. V., Rocha, A., Souza, G. (2016) VUV and soft X-ray ionization of a plant volatile: Vanillin (C8H8O3), The Journal of Chemical Physics, 144(11), 114305.
Charge Transfer Dynamics and Molecular Orientation Probed by Core Electron Spectroscopies on thermal-annealed Polysilafluorene Derivative: Experimental and Theoretical Approaches
Garcia-Basabe, Y., Marchiori, C., de Moura, C. E. V., Rocha, A., Roman, L., Rocco, M. (2014) Charge Transfer Dynamics and Molecular Orientation Probed by Core Electron Spectroscopies on thermal-annealed Polysilafluorene Derivative: Experimental and Theoretical Approaches, The Journal of Physical Chemistry C, 118(41), 23863-23873.
Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches
de Moura, C.E.V., Oliveira, R., Rocha, A. (2013) Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N2 calculated by several inner-shell multiconfigurational approaches, Journal of Molecular Modeling, 19(5), 2027-2033.
The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach
Rocha, A., de Moura, C. E. V. (2011) The problem of hole localization in inner-shell states of N2 and CO2 revisited with complete active space self-consistent field approach, The Journal of Chemical Physics, 135(22), 224112.
Quantum-Mechanical Approaches to Electronic Inner-Shell Excited States and Spectra in Molecules and Polymers
de Moura, Carlos E. V., Quantum-Mechanical Approaches to Electronic Inner-Shell Excited States and Spectra in Molecules and Polymers; Ph.D. Thesis, advisor: A. Rocha (Universidade Federal do Rio de Janeiro, Brasil, 2017) Download (in Portuguese)
Theoretical Study of Inner-Shell Excited States
de Moura, Carlos E. V., Theoretical Study of Inner-Shell Excited States; MSc. Thesis, advisor: A. Rocha (Universidade Federal do Rio de Janeiro, Brasil, 2013) Download (in Portuguese)