Publications

G. La Macchia, M. Brynda, and L. Gagliardi, Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable ¹Ag Ground State, Angew. Chem., Int. Ed., 2006, 45, 6210–6213. DOI: 10.1002/anie.200602280

A. Pigliucci, P. Nikolov, A. Rehaman, L. Gagliardi, C.J. Cramer, and E. Vauthey, Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence, J. Phys. Chem. A, 2006, 110, 9988–9994. DOI: 10.1021/jp063214x

L. Gagliardi, Prediction of new inorganic molecules with quantum chemical methods, Theor. Chem. Acc., 2006, 116, 307–315. DOI: 10.1007/s00214-005-0031-y

M. Brynda, L. Gagliardi, P.-O. Widmark, P.P. Power, and B.O. Roos, A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry, Angew. Chem., Int. Ed., 2006, 45, 3804–3807. DOI: 10.1002/anie.200600110

J.S. Ogden, J.M. Dyke, W. Levason, F. Ferrante, and L. Gagliardi, The Characterisation of Molecular Alkali-Metal Azides, Chem. – Eur. J., 2006, 12, 3580–3586. DOI: 10.1002/chem.200501101

C.J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini, and L. Gagliardi, Theoretical Models on the Cu₂O₂ Torture Track:  Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues, J. Phys. Chem. A, 2006, 110, 1991–2004. DOI: 10.1021/jp056791e

B.O. Roos and L. Gagliardi, Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable, Inorg. Chem., 2006, 45, 803–807. DOI: 10.1021/ic051665a

L. Gagliardi, Metal−Polyhydride Molecules Are Compact Inside a Fullerene Cage, J. Chem. Theory Comput., 2005, 1, 1172–1175. DOI: 10.1021/ct0501856

C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer, How useful are vibrational frequencies of isotopomeric O₂ fragments for assessing local symmetry? Some simple systems and the vexing case of a galactose oxidase model, JBIC, J. Biol. Inorg. Chem., 2005, 10, 778–789. DOI: 10.1007/s00775-005-0026-0

F. Ferrante, L. Gagliardi, B.E. Bursten, and A.P. Sattelberger, Multiconfigurational Theoretical Study of the Octamethyldimetalates of Cr(II), Mo(II), W(II), and Re(III):  Revisiting the Correlation between the M−M Bond Length and the δ → δ* Transition Energy, Inorg. Chem., 2005, 44, 8476–8480. DOI: 10.1021/ic050406i

G. Ghigo, M. Ciofalo, L. Gagliardi, G. La Manna, and C.J. Cramer, The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study, J. Phys. Org. Chem., 2005, 18, 1099–1106. DOI: 10.1002/poc.972

D. Hagberg, G. Karlström, B.O. Roos, and L. Gagliardi, The Coordination of Uranyl in Water:  A Combined Quantum Chemical and Molecular Simulation Study, J. Am. Chem. Soc., 2005, 127, 14250–14256. DOI: 10.1021/ja0526719

L. Gagliardi, P. Pyykkö, and B.O. Roos, A very short uranium–uranium bond: The predicted metastable U₂²⁺, Phys. Chem. Chem. Phys., 2005, 7, 2415–2417. DOI: 10.1039/B505593H

J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao, A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms, J. Chem. Phys., 2005, 122, 144317. DOI: 10.1063/1.1879832

L. Gagliardi and B.O. Roos, Quantum chemical calculations show that the uranium molecule U₂ has a quintuple bond, Nature, 2005, 433, 848–851. DOI: 10.1038/nature03249

L. Gagliardi, M.C. Heaven, J.W. Krogh, and B.O. Roos, The Electronic Spectrum of the UO₂ Molecule, J. Am. Chem. Soc., 2005, 127, 86–91. DOI: 10.1021/ja044940l

L. Gagliardi and P. Pyykkö, How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH₁₂ Species, J. Am. Chem. Soc., 2004, 126, 15014–15015. DOI: 10.1021/ja045991l

L. Gagliardi, R. Lindh, and G. Karlström, Local properties of quantum chemical systems: The LoProp approach, J. Chem. Phys., 2004, 121, 4494. DOI: 10.1063/1.1778131

J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao, The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study, J. Chem. Phys., 2004, 120, 9998. DOI: 10.1063/1.1730034

L. Gagliardi and P. Pyykkö, Study of the Mau₆ (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold, Phys. Chem. Chem. Phys., 2004, 6, 2904–2906. DOI: 10.1039/B404255G

L. Gagliardi and P. Pyykkö, Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems, Angew. Chem., Int. Ed., 2004, 43, 1573–1576. DOI: 10.1002/anie.200353261

A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi, On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene:  S₀, S₁, and T₁, J. Am. Chem. Soc., 2004, 126, 3234–3243. DOI: 10.1021/ja038327y

L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran, and M. Garavelli, A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization, Theor. Chem. Acc., 2004, 111, 363–372. DOI: 10.1007/s00214-003-0528-1

A.J. Bell, A. Citra, J.M. Dyke, F. Ferrante, L. Gagliardi, and P. Watts, An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)⁺, Phys. Chem. Chem. Phys., 2004, 6, 1213–1218. DOI: 10.1039/B315944B

B.O. Roos, P.-A. Malmqvist, and L. Gagliardi, Heavy element quantum chemistry – the multiconfigurational approach, in “Fundamental World of Quantum Chemistry,” E. J. Brandas and E. S. Kryachko, Eds.Kluwer, Dordrecht, 2003, 2 (Ch. 16), . DOI:

L. Gagliardi and P. Pyykkö, Cesium and barium as honorary d elements: CsN₇Ba as an example, Theor. Chem. Acc., 2003, 110, 205–210. DOI: 10.1007/s00214-003-0485-8

L. Gagliardi, When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other Mau₄ Tetrahedral Species, (M = Ti, Zr, Hf, Th), J. Am. Chem. Soc., 2003, 125, 7504–7505. DOI: 10.1021/ja035385a

L. Gagliardi, G. La Manna, and B.O. Roos, On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt, Faraday Discuss., 2003, 124, 63–68. DOI: 10.1039/B211224H

L. Gagliardi and P. Pyykkö, Predicted Group 4 Tetra-azides M(N₃)₄ (M = Ti−Hf, Th):  The First Examples of Linear M−NNN Coordination, Inorg. Chem., 2003, 42, 3074–3078. DOI: 10.1021/ic034122e

B.O. Roos, P.-O. Widmark, and L. Gagliardi, The ground state and electronic spectrum of CUO: a mystery, Faraday Discuss., 2003, 124, 57–62 . DOI: 10.1039/B211646B

L. Gagliardi and B.O. Roos, The Electronic Spectrum of Re₂Cl₈^2-:  A Theoretical Study, Inorg. Chem., 2003, 42, 1599–1603. DOI: 10.1021/ic0261068

L. Gagliardi, G. Orlandi, V. Molina, P.-A. Malmqvist, and B. Roos, Theoretical Study of the Lowest ¹B_U States of trans-Stilbene, J. Phys. Chem. A, 2002, 106, 7355–7361. DOI: 10.1021/jp0256138

G. Orlandi, L. Gagliardi, S. Melandri, and W. Caminati, Torsional potential energy surfaces and vibrational levels in trans Stilbene, J. Mol. Struct., 2002, 612, 383–391. DOI: 10.1016/S0022-2860(02)00147-3

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