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Kristine Pierloot, Jan O. A. De Kerpel, Ulf Ryde, Björn O. Roos. Theoretical study of the electronic spectrum of plastocyanin. J. Am. Chem. Soc., 119 (1997) 218–226. doi:10.1021/ja962381f.
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Kristine Pierloot, Eftimios Tsokos, Björn O. Roos. 3p–3d intershell correlation effects in transition metal ions. Chem. Phys. Lett., 214 (1993) 583–590. doi:10.1016/0009-2614(93)85687-J.
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Manuela Merchán, Remedios González-Luque. Ab initio study on the low-lying excited states of retinal. J. Chem. Phys., 106 (1997) 1112–1122. doi:10.1063/1.473207.
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Luis Serrano-Andrés, Manuela Merchán, Björn O. Roos, Roland Lindh. Theoretical study of the internal charge transfer in aminobenzonitriles. J. Am. Chem. Soc., 117 (1995) 3189–3204. doi:10.1021/ja00116a024.
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Manuela Merchán, Rosendo Pou-Amérigo, Björn O. Roos. A theoretical study of the dissociation energy of \(\ce {Ni2^+}\). A case of broken symmetry. Chem. Phys. Lett., 252 (1996) 405–414. doi:10.1016/0009-2614(96)00105-4.
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Mercedes Rubio, Manuela Merchán, Enrique Ortí, Björn O. Roos. A theoretical study of the electronic spectra of the biphenyl cation and anion. J. Phys. Chem., 99 (1995) 14980. doi:10.1021/j100041a011.
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Vincenzo Barone, Maurizio Cossi. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A, 102 (1998) 1995–2001. doi:10.1021/jp9716997.
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Anders Bernhardsson, Roland Lindh, Gunnar Karlström, Björn O. Roos. Direct self-consistent reaction field with Pauli repulsion: Solvation effects on methylene peroxide. Chem. Phys. Lett., 251 (1996) 141–149. doi:10.1016/0009-2614(96)00127-3.
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Per-Åke Malmqvist, Björn O. Roos, Bernd Schimmelpfennig. The restricted active space (RAS) state interaction approach with spin–orbit coupling. Chem. Phys. Lett., 357 (2002) 230–240. doi:10.1016/S0009-2614(02)00498-0.
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B. Schimmelpfennig. AMFI, an atomic mean-field spin–orbit integral program. Computer code, 1996. University of Stockholm.
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Björn O. Roos, Per-Åke Malmqvist. On the effects of spin–orbit coupling on molecular properties: Dipole moment and polarizability of \(\ce {PbO}\) and spectroscopic constants for the ground and excited states. Adv. Quantum Chem., 47 (2004) 37–49. doi:10.1016/S0065-3276(04)47003-8.
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Luis Seijo, Zoila Barandiarán. The ab initio model potential method: A common strategy for effective core potential and embedded cluster calculations. In Jerzy Leszczynski, editor, Computational Chemistry: Reviews of Current Trends, volume 4, pages 55–152. World Scientific, Singapore, 1999. doi:10.1142/9789812815156_0002.