Publications

L. Gagliardi, New Group 2 Chemistry:  A Multiple Barium−Nitrogen Bond in the CsNBa Molecule, J. Am. Chem. Soc., 2002, 124, 8757–8761. DOI: 10.1021/ja0260216

L. Gagliardi and P. Pyykkö, η⁵-N₅^– −Metal−η⁷-N₇^3-:  A New Class of Compounds, J. Phys. Chem. A, 2002, 106, 4690–4694. DOI: 10.1021/jp0155821

L. Gagliardi and B.O. Roos, Coordination of the Neptunyl Ion with Carbonate Ions and Water:  A Theoretical Study, Inorg. Chem., 2002, 41, 1315–1319. DOI: 10.1021/ic011076e

J. Stålring, L. Gagliardi, P.-A. Malmqvist, and R. Lindh, A theoretical study of the 2¹Ag ← 1¹Ag two-photon transition and its vibronic band in trans-stilbene, Mol. Phys., 2002, 100, 1791–1796. DOI: 10.1080/00268970110112327

L. Gagliardi, B.O. Roos, P.-A. Malmqvist, and J.M. Dyke, On the Electronic Structure of the UO₂ Molecule, J. Phys. Chem. A, 2001, 105, 10602–10606. DOI: 10.1021/jp012888z

L. Gagliardi and P. Pyykkö, Scandium Cycloheptanitride, ScN₇:  A Predicted High-Energy Molecule Containing an [η⁷-N₇]^3- Ligand, J. Am. Chem. Soc., 2001, 123, 9700–9701. DOI: 10.1021/ja016298q

L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren, and A. Willetts, Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications, Chem. Phys. Lett., 2001, 344, 207–212. DOI: 10.1016/S0009-2614(01)00761-8

R. Lindh, P.-A. Malmqvist, and L. Gagliardi, Molecular integrals by numerical quadrature. I. Radial integration, Theor. Chem. Acc., 2001, 106, 178–187. DOI: 10.1007/s002140100263

L. Gagliardi, G. Orlandi, S. Evangelisti, and B.O. Roos, A theoretical study of the nitrogen clusters formed from the ions N₃⁻, N₅⁺, and N₅⁻, J. Chem. Phys., 2001, 114, 10733. DOI: 10.1063/1.1370063

L. Gagliardi, I. Grenthe, and B.O. Roos, A Theoretical Study of the Structure of Tricarbonatodioxouranate, Inorg. Chem., 2001, 40, 2976–2978. DOI: 10.1021/ic001355m

A. Willetts, L. Gagliardi, A.G. Ioannou, A.M. Simper, C.-K. Skylaris, S. Spencer, and N.C. Handy, MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry, Int. Rev. Phys. Chem., 2000, 19, 327–362. DOI: 10.1080/01442350050034162

L. Gagliardi and A. Willetts, A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution, Mol. Phys., 2000, 98, 1803–1809. DOI: 10.1080/00268970009483384

L. Gagliardi and B.O. Roos, Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study, Chem. Phys. Lett., 2000, 331, 229–234. DOI: 10.1016/S0009-2614(00)01218-5

L. Gagliardi, C.-K. Skylaris, A. Willetts, J.M. Dyke, and V. Barone, A density functional study of thorium tetrahalides, Phys. Chem. Chem. Phys., 2000, 2, 3111–3114. DOI: 10.1039/B001447H

C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, and A. Willetts, On the resolution of identity Coulomb energy approximation in density functional theory, J. Mol. Struct.: THEOCHEM, 2000, 501–502, 229–239. DOI: 10.1016/S0166-1280(99)00434-0

L. Gagliardi, S. Evangelisti, V. Barone, and B.O. Roos, On the dissociation of N₆ into 3 N₂ molecules, Chem. Phys. Lett., 2000, 320, 518–522. DOI: 10.1016/S0009-2614(00)00281-5

L. Gagliardi, S. Evangelisti, A. Bernhardsson, R. Lindh, and B.O. Roos, Dissociation reaction of N₈ azapentalene to 4N₂: A theoretical study, Int. J. Quantum Chem., 2000, 77, 311–315. DOI: 10.1002/(SICI)1097-461X(2000)77:1<311::AID-QUA29>3.0.CO;2-L

L. Gagliardi, N.C. Handy, C.-K. Skylaris, and A. Willetts, A theoretical study of plutonium diketone complexes for solvent extraction, Chem. – Eur. J., 2000, 252, 47–55. DOI: 10.1016/S0301-0104(99)00359-6

S. Spencer, L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, A. Willetts, and A.M. Simper, Hydration of UO₂²⁺ and PuO₂²⁺, J. Phys. Chem. A, 1999, 103, 1831–1837. DOI: 10.1021/jp983543s

C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, A. Willetts, and A.M. Simper, An efficient method for calculating effective core potential integrals which involve projection operators, Chem. Phys. Lett., 1998, 296, 445–451. DOI: 10.1016/S0009-2614(98)01077-X

L. Gagliardi, A. Willetts, C.-K. Skylaris, N.C. Handy, S. Spencer, A.G. Ioannou, and A.M. Simper, A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species, J. Am. Chem. Soc., 1998, 120, 11727–11731. DOI: 10.1021/ja9811492

L. Gagliardi, S. Evangelisti, B.O. Roos, and P.-O. Widmark, A theoretical study of ten N₈ isomers, J. Mol. Struct.: THEOCHEM, 1998, 428, 1–8. DOI: 10.1016/S0166-1280(97)00256-X

L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, S. Spencer, A. Willetts, and A.M. Simper, A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations, Chem. Phys. Lett., 1998, 283, 187–193. DOI: 10.1016/S0009-2614(97)01346-8

L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti, A full configuration interaction study of the low-lying states of the BH molecule, Mol. Phys., 1997, 91, 861–872. DOI: 10.1080/002689797170969

L. Gagliardi, S. Evangelisti, P.-O. Widmark, and B.O. Roos, A theoretical study of the N8 cubane to N8 pentalene isomerization reaction, Theor. Chem. Acc., 1997, 97, 136–142. DOI: 10.1007/s002140050246

L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti, Direct-list algorithm for configuration interaction calculations, J. Am. Chem. Soc., 1997, 18, 1329–1343. DOI: 10.1002/(SICI)1096-987X(199708)18:11<1329::AID-JCC1>3.0.CO;2-N

S. Evangelisti and L. Gagliardi, A complete active-space self-consistent-field study on cubic N₈, ll Nuovo Cimento D , 1996, 18, 1395–1405. DOI: 10.1007/BF02453781

S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi, Complete active-space configuration interaction with optimized orbitals: Application to Li₂, Int. J. Quantum Chem., 1995, 55, 277–280. DOI: 10.1002/qua.560550309

S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi, Full configuration interaction calculations on Be₂, Chem. Phys., 1994, 185, 47–56. DOI: 10.1016/0301-0104(94)00103-0

G.L. Bendazzoli, S. Evangelisti, and L. Gagliardi, Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes, Int. J. Quantum Chem., 1994, 51, 13–25. DOI: 10.1002/qua.560510104

B. Velino, E. Cane, L. Gagliardi, A. Trombetti, and W Caminati, Microwave Spectra of Benzotriazole and Pyrimidinotriazole, J. Mol. Spectrosc., 1993, 161, 136–148. DOI: 10.1006/jmsp.1993.1222