Richer, M., Sánchez-Díaz, G., Martínez-González, M., Chuiko, V., Kim, T. D., Tehrani, A., Wang, S., Gaikwad, P. B., de Moura, C. E. V., Masschelein, C., Miranda-Quintana, R. A., Gerolin, A., Heidar-Zadeh, F. & Ayers, P. W. J. Chem. Phys. 161, 132502 (2024). [Link]
Efficient Spin-Adapted Implementation of Multireference Algebraic Diagrammatic Construction Theory. I. Core-Ionized States and X-Ray Photoelectron Spectra
de Moura, C. E. V., Sokolov, A. Yu., J. Phys. Chem. A 128, 28, 5816–5831(2024). [Link]
Gaba, N. P., de Moura, C. E. V., Majumder, R., Sokolov, A. Yu., Phys. Chem. Chem. Phys. 26, 15927–15938 (2024). [Link]
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., Phys. Chem. Chem. Phys. 25, 15555–15566 (2023). [Link]
Torres, A. D., de Moura, C. E. V., Oliveira, R. R., Rocha, A. B., J. Mol. Model. 28, 253 (2022). [Link]
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., Phys. Chem. Chem. Phys. 24, 8477–8487 (2022). [Link]
Correction: Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
de Moura, C. E. V., Sokolov, A. Yu., Phys. Chem. Chem. Phys. 24, 8041-8046 (2022). [Link]
Simulating X-ray Photoelectron Spectra With Strong Electron Correlation Using Multireference Algebraic Diagrammatic Construction Theory
de Moura, C. E. V., Sokolov, A. Yu., Phys. Chem. Chem. Phys. 24, 4769-4784 (2022). [Link]
Rocco, M., Häming, M., de Moura, C., Barbatti, M., Rocha, A., Schoell, A., Umbach, E., J. Phys. Chem. C, 122 (50), 28692-28701 (2018). [Link]
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., Chem. Phys., 508, 26-33 (2018). [Link]
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., J. Phys. Chem. C, 121 (45), 25187-25194 (2017). [Link]
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., RSC Advances, 7 (58), 36525-36532 (2017). [Link]
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., Thin Solid Films, 615, 165-170 (2016). [Link]
Betancourt, A., Coutinho, L., Bernini, R., de Moura, C. E. V., Rocha, A., Souza, G., J. Chem. Phys., 144 (11), 114305 (2016). [Link]
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., J. Phys. Chem. C, 118 (41), 23863-23873 (2014). [Link]
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., J. Mol. Model., 19 (5), 2027-2033 (2013). [Link]
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., J. Chem. Phys., 135(22), 224112 (2011). [Link]
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)