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Publications

The inquisitive nature of the Gagliardi group is what leads us to new discoveries, further research, and open possibilities as a result of our findings. We invite you to read our publications in peer-reviewed journals across the globe!

Found 471 Results

Electronic Structure - Modeling Properties

Reaching the Maximum Multiplicity of the Covalent Chemical Bond

Publication Details

  • Authors: B.O. Roos, A. Borin, and L. Gagliardi
  • Publication Number: 71
  • Year: 2007
  • Journal: Angew. Chem., Int. Ed.
External Link

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

Electronic Structure - Modeling Properties

Pocket and antipocket conformations for the CH4@C84 endohedral fullerene

Publication Details

  • Authors: A. Rehaman, L. Gagliardi, and P. Pyykkö
  • Publication Number: 70
  • Year: 2007
  • Journal: Int. J. Quantum Chem.
External Link

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

Actinides Electronic Structure - Modeling Properties

Multiconfigurational quantum chemical methods for molecular systems containing actinides

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 69
  • Year: 2007
  • Journal: Chem. Soc. Rev.
External Link

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

Actinides Electronic Structure - Modeling Properties

Exploring the Actinide−Actinide Bond:  Theoretical Studies of the Chemical Bond in Ac2, Th2, Pa2, and U2

Publication Details

  • Authors: B.O. Roos, P.-A. Malmqvist, and L. Gagliardi
  • Publication Number: 68
  • Year: 2006
  • Journal: J. Am. Chem. Soc.
External Link

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

Actinides Electronic Structure - Modeling Properties

On the nature of the metal-metal multiple bond

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 67
  • Year: 2006
  • Journal: in “Lecture Series on Computer and Computational Sciences” Brill Academic Publisher
External Link

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

Electronic Structure - Modeling Properties

Quantum Chemical Characterization of the Bonding of N-Heterocyclic Carbenes to Cp2MI Compounds [M = Ce(III), U(III)]

Publication Details

  • Authors: L. Gagliardi and C.J. Cramer
  • Publication Number: 66
  • Year: 2006
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Modeling Properties

Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models

Publication Details

  • Authors: C.J. Cramer, A. Kinal, M. Wloch, P. Piecuch, and L. Gagliardi
  • Publication Number: 65
  • Year: 2006
  • Journal: J. Phys. Chem. A
External Link

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

Actinides Electronic Structure - Modeling Properties

Quantum Chemical Calculations Predict the Diphenyl Diuranium Compound [PhUUPh] To Have a Stable 1Ag Ground State

Publication Details

  • Authors: G. La Macchia, M. Brynda, and L. Gagliardi
  • Publication Number: 64
  • Year: 2006
  • Journal: Angew. Chem., Int. Ed.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence

Publication Details

  • Authors: A. Pigliucci, P. Nikolov, A. Rehaman, L. Gagliardi, C.J. Cramer, and E. Vauthey
  • Publication Number: 63
  • Year: 2006
  • Journal: J. Phys. Chem. A
External Link

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

Actinides Electronic Structure - Methods

Prediction of new inorganic molecules with quantum chemical methods

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 62
  • Year: 2006
  • Journal: Theor. Chem. Acc.
External Link

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

Electronic Structure - Modeling Properties

A Quantum Chemical Study of the Quintuple Bond between Two Chromium Centers in [PhCrCrPh]: trans-Bent versus Linear Geometry

Publication Details

  • Authors: M. Brynda, L. Gagliardi, P.-O. Widmark, P.P. Power, and B.O. Roos
  • Publication Number: 61
  • Year: 2006
  • Journal: Angew. Chem., Int. Ed.
External Link

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

Electronic Structure - Modeling Properties

The Characterisation of Molecular Alkali-Metal Azides

Publication Details

  • Authors: J.S. Ogden, J.M. Dyke, W. Levason, F. Ferrante, and L. Gagliardi
  • Publication Number: 60
  • Year: 2006
  • Journal: Chem. - Eur. J.
External Link

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

Electronic Structure - Modeling Properties

Theoretical Models on the Cu2O2 Torture Track:  Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues

Publication Details

  • Authors: C.J. Cramer, M. Wloch, P. Piecuch, C. Puzzarini, and L. Gagliardi
  • Publication Number: 59
  • Year: 2006
  • Journal: J. Phys. Chem. A
External Link

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

Actinides Electronic Structure - Modeling Properties

Quantum Chemistry Predicts Multiply Bonded Diuranium Compounds to Be Stable

Publication Details

  • Authors: B.O. Roos and L. Gagliardi
  • Publication Number: 58
  • Year: 2006
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Modeling Properties

Metal−Polyhydride Molecules Are Compact Inside a Fullerene Cage

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 57
  • Year: 2005
  • Journal: J. Chem. Theory Comput.
External Link

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

Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: C.R. Kinsinger, B.F. Gherman, L. Gagliardi, and C.J. Cramer
  • Publication Number: 56
  • Year: 2005
  • Journal: JBIC, J. Biol. Inorg. Chem.
External Link

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

Electronic Structure - Modeling Properties

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

Publication Details

  • Authors: F. Ferrante, L. Gagliardi, B.E. Bursten, and A.P. Sattelberger
  • Publication Number: 55
  • Year: 2005
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: a theoretical study

Publication Details

  • Authors: G. Ghigo, M. Ciofalo, L. Gagliardi, G. La Manna, and C.J. Cramer
  • Publication Number: 54
  • Year: 2005
  • Journal: J. Phys. Org. Chem.
External Link

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

Actinides Classical Simulations Electronic Structure - Modeling Properties

The Coordination of Uranyl in Water:  A Combined Quantum Chemical and Molecular Simulation Study

Publication Details

  • Authors: D. Hagberg, G. Karlström, B.O. Roos, and L. Gagliardi
  • Publication Number: 53
  • Year: 2005
  • Journal: J. Am. Chem. Soc.
External Link

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

Actinides Electronic Structure - Modeling Properties

A very short uranium–uranium bond: The predicted metastable U22+

Publication Details

  • Authors: L. Gagliardi, P. Pyykkö, and B.O. Roos
  • Publication Number: 52
  • Year: 2005
  • Journal: Phys. Chem. Chem. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms

Publication Details

  • Authors: J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao
  • Publication Number: 51
  • Year: 2005
  • Journal: J. Chem. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties

Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 50
  • Year: 2005
  • Journal: Nature
External Link

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

Actinides Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

The Electronic Spectrum of the UO2 Molecule

Publication Details

  • Authors: L. Gagliardi, M.C. Heaven, J.W. Krogh, and B.O. Roos
  • Publication Number: 49
  • Year: 2005
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 48
  • Year: 2004
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Methods

Local properties of quantum chemical systems: The LoProp approach

Publication Details

  • Authors: L. Gagliardi, R. Lindh, and G. Karlström
  • Publication Number: 47
  • Year: 2004
  • Journal: J. Chem. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study

Publication Details

  • Authors: J. Paulovic, L. Gagliardi, J.M. Dyke, and K. Hirao
  • Publication Number: 46
  • Year: 2004
  • Journal: J. Chem. Phys.
External Link

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

Electronic Structure - Modeling Properties

Study of the Mau6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 45
  • Year: 2004
  • Journal: Phys. Chem. Chem. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties

Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 44
  • Year: 2004
  • Journal: Angew. Chem., Int. Ed.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene:  S0, S1, and T1

Publication Details

  • Authors: A. Cembran, F. Bernardi, M. Garavelli, L. Gagliardi, and G. Orlandi
  • Publication Number: 43
  • Year: 2004
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization

Publication Details

  • Authors: L. Gagliardi, G. Orlandi, F. Bernardi, A. Cembran, and M. Garavelli
  • Publication Number: 42
  • Year: 2004
  • Journal: Theor. Chem. Acc.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+

Publication Details

  • Authors: A.J. Bell, A. Citra, J.M. Dyke, F. Ferrante, L. Gagliardi, and P. Watts
  • Publication Number: 41
  • Year: 2004
  • Journal: Phys. Chem. Chem. Phys.
External Link

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

Electronic Structure - Modeling Properties

Heavy element quantum chemistry – the multiconfigurational approach

Publication Details

  • Authors: B.O. Roos, P.-A. Malmqvist, and L. Gagliardi
  • Publication Number: 40
  • Year: 2003
  • Journal: in “Fundamental World of Quantum Chemistry,” E. J. Brandas and E. S. Kryachko, Eds.Kluwer, Dordrecht
External Link

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:

Electronic Structure - Modeling Properties

Cesium and barium as honorary d elements: CsN7Ba as an example

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 39
  • Year: 2003
  • Journal: Theor. Chem. Acc.
External Link

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

Actinides Electronic Structure - Modeling Properties

When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other Mau4 Tetrahedral Species, (M = Ti, Zr, Hf, Th)

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 38
  • Year: 2003
  • Journal: J. Am. Chem. Soc.
External Link

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

Actinides Electronic Structure - Modeling Properties

On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt

Publication Details

  • Authors: L. Gagliardi, G. La Manna, and B.O. Roos
  • Publication Number: 37
  • Year: 2003
  • Journal: Faraday Discuss.
External Link

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

Electronic Structure - Modeling Properties

Predicted Group 4 Tetra-azides M(N3)4 (M = Ti−Hf, Th):  The First Examples of Linear M−NNN Coordination

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 36
  • Year: 2003
  • Journal: Inorg. Chem.
External Link

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

Actinides Electronic Structure - Modeling Properties

The ground state and electronic spectrum of CUO: a mystery

Publication Details

  • Authors: B.O. Roos, P.-O. Widmark, and L. Gagliardi
  • Publication Number: 35
  • Year: 2003
  • Journal: Faraday Discuss.
External Link

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

Electronic Structure - Modeling Properties

The Electronic Spectrum of Re2Cl82-:  A Theoretical Study

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 34
  • Year: 2003
  • Journal: Inorg. Chem.
External Link

L. Gagliardi and B.O. Roos, The Electronic Spectrum of Re2Cl82-:  A Theoretical Study, Inorg. Chem., 2003, 42, 1599–1603. DOI: 10.1021/ic0261068

Electronic Structure - Modeling Properties

Theoretical Study of the Lowest 1BU States of trans-Stilbene

Publication Details

  • Authors: L. Gagliardi, G. Orlandi, V. Molina, P.-A. Malmqvist, and B. Roos
  • Publication Number: 33
  • Year: 2002
  • Journal: J. Phys. Chem. A
External Link

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

Electronic Structure - Modeling Properties

Torsional potential energy surfaces and vibrational levels in trans Stilbene

Publication Details

  • Authors: G. Orlandi, L. Gagliardi, S. Melandri, and W. Caminati
  • Publication Number: 32
  • Year: 2002
  • Journal: J. Mol. Struct.
External Link

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

Electronic Structure - Modeling Properties

New Group 2 Chemistry:  A Multiple Barium−Nitrogen Bond in the CsNBa Molecule

Publication Details

  • Authors: L. Gagliardi
  • Publication Number: 31
  • Year: 2002
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties

η5-N5 −Metal−η7-N73-:  A New Class of Compounds

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 30
  • Year: 2002
  • Journal: J. Phys. Chem. A
External Link

L. Gagliardi and P. Pyykkö, η5-N5 −Metal−η7-N73-:  A New Class of Compounds, J. Phys. Chem. A, 2002, 106, 4690–4694. DOI: 10.1021/jp0155821

Actinides Electronic Structure - Modeling Properties

Coordination of the Neptunyl Ion with Carbonate Ions and Water:  A Theoretical Study

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 29
  • Year: 2002
  • Journal: Inorg. Chem.
External Link

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

Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

A theoretical study of the 21Ag ← 11Ag two-photon transition and its vibronic band in trans-stilbene

Publication Details

  • Authors: J. Stålring, L. Gagliardi, P.-A. Malmqvist, and R. Lindh
  • Publication Number: 28
  • Year: 2002
  • Journal: Mol. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties Photochemistry, Spectroscopy, Dynamics

On the Electronic Structure of the UO2 Molecule

Publication Details

  • Authors: L. Gagliardi, B.O. Roos, P.-A. Malmqvist, and J.M. Dyke
  • Publication Number: 27
  • Year: 2001
  • Journal: J. Phys. Chem. A
External Link

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

Electronic Structure - Modeling Properties

Scandium Cycloheptanitride, ScN7:  A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand

Publication Details

  • Authors: L. Gagliardi and P. Pyykkö
  • Publication Number: 26
  • Year: 2001
  • Journal: J. Am. Chem. Soc.
External Link

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

Actinides Electronic Structure - Modeling Properties

Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications

Publication Details

  • Authors: L. Gagliardi, B. Schimmelpfennig, L. Maron, U. Wahlgren, and A. Willetts
  • Publication Number: 25
  • Year: 2001
  • Journal: Chem. Phys. Lett.
External Link

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

Electronic Structure - Methods

Molecular integrals by numerical quadrature. I. Radial integration

Publication Details

  • Authors: R. Lindh, P.-A. Malmqvist, and L. Gagliardi
  • Publication Number: 24
  • Year: 2001
  • Journal: Theor. Chem. Acc.
External Link

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

Electronic Structure - Modeling Properties

A theoretical study of the nitrogen clusters formed from the ions N3, N5+, and N5

Publication Details

  • Authors: L. Gagliardi, G. Orlandi, S. Evangelisti, and B.O. Roos
  • Publication Number: 23
  • Year: 2001
  • Journal: J. Chem. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties

A Theoretical Study of the Structure of Tricarbonatodioxouranate

Publication Details

  • Authors: L. Gagliardi, I. Grenthe, and B.O. Roos
  • Publication Number: 22
  • Year: 2001
  • Journal: Inorg. Chem.
External Link

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