Publications

D. Schultz, F. Biaso, A. Rehaman Moughal Shahi, M. Geoffroy, K. Rissanen, L. Gagliardi, C.J. Cramer, and J.R. Nitschke, Helicate Extension as a Route to Molecular Wires, Chem. – Eur. J., 2008, 14, 7180–7185. DOI: 10.1002/chem.200800503

T.K. Todorova, I. Infante, L. Gagliardi, and J.M. Dyke, Theoretical Study of the Gas-Phase Chemiionization Reactions La + O and La + O₂, J. Phys. Chem. A, 2008, 112, 7825–7830. DOI: 10.1021/jp804578d

I. Infante, L. Gagliardi, and G. E. Scuseria, Is Fullerene C₆₀ Large Enough to Host a Multiply Bonded Dimetal?, J. Am. Chem. Soc., 2008, 130, 7459–7465. DOI: 10.1021/ja800847j

P.A. Malmqvist, K. Pierloot, A. Rehaman Moughal Shahi, C.J. Cramer, and L. Gagliardi, The Restricted Active Space Followed by Second-order Perturbation Theory Method: Theory and Application to the Study of CuO₂ and Cu₂O₂ systems, J. Chem. Phys., 2008, 128, 204109. DOI: 10.1063/1.2920188

J.M. Matxain, E. Rezabal, X. Lopez, J.M. Ugalde, and L. Gagliardi, Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer, J. Chem. Phys., 2008, 128, 194315. DOI: 10.1063/1.2920480

G. Balazs, F.G.N. Cloke, L. Gagliardi, J.C. Green, A. Harrison, P.B. Hitchcock, A. Rehaman Moughal Shahi, and O.T. Summerscales, A Dichromium(II) Bis(η⁸-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies, Organometallics, 2008, 27, 2013–2020. DOI: 10.1021/om701153t

C.J. Cramer, J.R. Gour, A. Kinal, M. Wloch, P. Piecuch, A. Rehaman Moughal Shahi, and L. Gagliardi, Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes, J. Phys. Chem. A, 2008, 112, 3754–3767. DOI: 10.1021/jp800627e

G. La Macchia, L. Gagliardi, P.P. Power, and M. Brynda, Large Differences in Secondary Metal−Arene Interactions in the Transition-Metal Dimers ArMMAr (Ar = Terphenyl; M = Cr, Fe, or Co): Implications for Cr−Cr Quintuple Bonding, J. Am. Chem. Soc., 2008, 130, 5104–5114. DOI: 10.1021/ja0771890

X. Wang, L. Andrews, and L. Gagliardi, Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen, J. Phys. Chem. A, 2008, 112, 1754–1761. DOI: 10.1021/jp710326k

X. Wang, L. Andrews, I. Infante, and L. Gagliardi, Infrared Spectra of the WH₄(H₂)₄ Complex in Solid Hydrogen, J. Am. Chem. Soc., 2008, 130, 1972–1978. DOI: 10.1021/ja077322o

G. La Macchia, L. Gagliardi, G.S. Carlson, A.N. Jay, E. Davis, and C.J. Cramer, Theoretical prediction of linear free energy relationships using proton nucleomers, J. Phys. Org. Chem., 2008, 21, 136–145. DOI: 10.1002/poc.1297

A. Kovacs, R.J.M. Konings, J. Raab, and L. Gagliardi, A theoretical study of AmO_n and CmO_n (n = 1, 2), Phys. Chem. Chem. Phys., 2008, 10, 1114–1117. DOI: 10.1039/B714853D

I. Infante, J. Raab, J.T. Lyon, B. Liang, L. Andrews, and L. Gagliardi, Experimental and Theoretical Evidence for U(C₆H₆) and Th(C₆H₆) Complexes, J. Phys. Chem. A, 2007, 111, 11996–12000. DOI: 10.1021/jp076279o

S. Hong, S.M. Huber, L. Gagliardi, C.J. Cramer, and W.B. Tolman, Copper(I)−α-Ketocarboxylate Complexes:  Characterization and O₂ Reactions That Yield Copper−Oxygen Intermediates Capable of Hydroxylating Arenes, J. Am. Chem. Soc., 2007, 129, 14190–14192. DOI: 10.1021/ja0760426

D. Hagberg, E. Bednarz, N.M. Edelstein, and L. Gagliardi, A Quantum Chemical and Molecular Dynamics Study of the Coordination of Cm(III) in Water, J. Am. Chem. Soc., 2007, 129, 14136–14137. DOI: 10.1021/ja075489b

L. Gagliardi, Transition Metal- and Actinide-Containing Systems Studied with Multiconfigurational Quantum Chemical Methods, in “Reviews in Computational Chemistry” Kenny B. Lipkowitz and Thomas R. Cundari, John Wiley & Sons, Inc., Hoboken, NJ, 2007, 25, 249–284. DOI:

M. Hutin, C.J. Cramer, L. Gagliardi, A. Rehaman Moughal Shahi, G. Bernardinelli, R. Cerny, and J.R Nitschke, Self-Sorting Chiral Subcomponent Rearrangement During Crystallization, J. Am. Chem. Soc., 2007, 129, 8774–8780. DOI: 10.1021/ja070320j

J. Raab, R.H. Lindh, X. Wang, L. Andrews, and L. Gagliardi, A Combined Experimental and Theoretical Study of Uranium Polyhydrides with New Evidence for the Large Complex UH₄(H₂)₆, J. Phys. Chem. A, 2007, 111, 6383–6387. DOI: 10.1021/jp0713007

A. Gaenko, A. Devarajan, L. Gagliardi, R. Lindh, and G. Orlandi, Ab initio DFT study of Z–E isomerization pathways of N–benzylideneaniline, Theor. Chem. Acc., 2007, 118, 271–279. DOI: 10.1007/s00214-007-0319-1

G. Ghigo, A. Rehaman Moughal Shahi, L. Gagliardi, L.M. Solstad, and C.J. Cramer, Quantum Chemical Characterization of Low-Energy States of Calicene in the Gas Phase and in Solution, J. Org. Chem., 2007, 72, 2823–2831. DOI: 10.1021/jo062420y

B.O. Roos, A. Borin, and L. Gagliardi, Reaching the Maximum Multiplicity of the Covalent Chemical Bond, Angew. Chem., Int. Ed., 2007, 46, 1469–1472. DOI: 10.1002/anie.200603600

A. Rehaman, L. Gagliardi, and P. Pyykkö, Pocket and antipocket conformations for the CH₄@C₈₄ endohedral fullerene, Int. J. Quantum Chem., 2007, 107, 1162–1169. DOI: 10.1002/qua.21230

L. Gagliardi and B.O. Roos, Multiconfigurational quantum chemical methods for molecular systems containing actinides, Chem. Soc. Rev., 2007, 36, 893–903 . DOI: 10.1039/B601115M

B.O. Roos, P.-A. Malmqvist, and L. Gagliardi, Exploring the Actinide−Actinide Bond:  Theoretical Studies of the Chemical Bond in Ac₂, Th₂, Pa₂, and U₂, J. Am. Chem. Soc., 2006, 128, 17000–17006. DOI: 10.1021/ja066615z

L. Gagliardi and B.O. Roos, On the nature of the metal-metal multiple bond, in “Lecture Series on Computer and Computational Sciences” Brill Academic Publisher, 2006, 6, 6–22. DOI: 10.1201/b12251-3

L. Gagliardi and C.J. Cramer, Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp₂MI Compounds [M = Ce(III), U(III)], Inorg. Chem., 2006, 45, 9442–9447. DOI: 10.1021/ic061306v

C.J. Cramer, A. Kinal, M. Wloch, P. Piecuch, and L. Gagliardi, Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu₂O₂ Models, J. Phys. Chem. A, 2006, 110, 11557–11568. DOI: 10.1021/jp064232h

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