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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 421 Results

Actinides Electronic Structure - Methods

MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry

Publication Details

  • Authors: A. Willetts, L. Gagliardi, A.G. Ioannou, A.M. Simper, C.-K. Skylaris, S. Spencer, and N.C. Handy
  • Publication Number: 21
  • Year: 2000
  • Journal: Int. Rev. Phys. Chem.
External Link

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

Actinides Electronic Structure - Modeling Properties

A density functional study of plutonyl trifluoroacetone complexes in the gas phase and in solution

Publication Details

  • Authors: L. Gagliardi and A. Willetts
  • Publication Number: 20
  • Year: 2000
  • Journal: Mol. Phys.
External Link

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

Actinides Electronic Structure - Modeling Properties

Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study

Publication Details

  • Authors: L. Gagliardi and B.O. Roos
  • Publication Number: 19
  • Year: 2000
  • Journal: Chem. Phys. Lett.
External Link

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

Actinides Electronic Structure - Modeling Properties

A density functional study of thorium tetrahalides

Publication Details

  • Authors: L. Gagliardi, C.-K. Skylaris, A. Willetts, J.M. Dyke, and V. Barone
  • Publication Number: 18
  • Year: 2000
  • Journal: Phys. Chem. Chem. Phys.
External Link

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

Electronic Structure - Methods

On the resolution of identity Coulomb energy approximation in density functional theory

Publication Details

  • Authors: C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, and A. Willetts
  • Publication Number: 17
  • Year: 2000
  • Journal: J. Mol. Struct.: THEOCHEM
External Link

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

Electronic Structure - Modeling Properties

On the dissociation of N6 into 3 N2 molecules

Publication Details

  • Authors: L. Gagliardi, S. Evangelisti, V. Barone, and B.O. Roos
  • Publication Number: 16
  • Year: 2000
  • Journal: Chem. Phys. Lett.
External Link

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

Electronic Structure - Modeling Properties

Dissociation reaction of N8 azapentalene to 4N2: A theoretical study

Publication Details

  • Authors: L. Gagliardi, S. Evangelisti, A. Bernhardsson, R. Lindh, and B.O. Roos
  • Publication Number: 15
  • Year: 2000
  • Journal: Int. J. Quantum Chem.
External Link

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

Actinides Electronic Structure - Modeling Properties

A theoretical study of plutonium diketone complexes for solvent extraction

Publication Details

  • Authors: L. Gagliardi, N.C. Handy, C.-K. Skylaris, and A. Willetts
  • Publication Number: 14
  • Year: 2000
  • Journal: Chem. - Eur. J.
External Link

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

Actinides Electronic Structure - Methods

Hydration of UO22+ and PuO22+

Publication Details

  • Authors: S. Spencer, L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, A. Willetts, and A.M. Simper
  • Publication Number: 13
  • Year: 1999
  • Journal: J. Phys. Chem. A
External Link

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

Actinides Electronic Structure - Methods

An efficient method for calculating effective core potential integrals which involve projection operators

Publication Details

  • Authors: C.-K. Skylaris, L. Gagliardi, N.C. Handy, A.G. Ioannou, S. Spencer, A. Willetts, and A.M. Simper
  • Publication Number: 12
  • Year: 1998
  • Journal: Chem. Phys. Lett.
External Link

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

Actinides Electronic Structure - Modeling Properties

A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species

Publication Details

  • Authors: L. Gagliardi, A. Willetts, C.-K. Skylaris, N.C. Handy, S. Spencer, A.G. Ioannou, and A.M. Simper
  • Publication Number: 11
  • Year: 1998
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties

A theoretical study of ten N8 isomers

Publication Details

  • Authors: L. Gagliardi, S. Evangelisti, B.O. Roos, and P.-O. Widmark
  • Publication Number: 10
  • Year: 1998
  • Journal: J. Mol. Struct.: THEOCHEM
External Link

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

Actinides Electronic Structure - Methods

A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations

Publication Details

  • Authors: L. Gagliardi, N.C. Handy, A.G. Ioannou, C.-K. Skylaris, S. Spencer, A. Willetts, and A.M. Simper
  • Publication Number: 9
  • Year: 1998
  • Journal: Chem. Phys. Lett.
External Link

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

Electronic Structure - Modeling Properties

A full configuration interaction study of the low-lying states of the BH molecule

Publication Details

  • Authors: L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti
  • Publication Number: 8
  • Year: 1997
  • Journal: Mol. Phys.
External Link

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

Electronic Structure - Modeling Properties

A theoretical study of the N8 cubane to N8 pentalene isomerization reaction

Publication Details

  • Authors: L. Gagliardi, S. Evangelisti, P.-O. Widmark, and B.O. Roos
  • Publication Number: 7
  • Year: 1997
  • Journal: Theor. Chem. Acc.
External Link

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

Electronic Structure - Methods

Direct-list algorithm for configuration interaction calculations

Publication Details

  • Authors: L. Gagliardi, G.L. Bendazzoli, and S. Evangelisti
  • Publication Number: 6
  • Year: 1997
  • Journal: J. Am. Chem. Soc.
External Link

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

Electronic Structure - Modeling Properties

A complete active-space self-consistent-field study on cubic N8

Publication Details

  • Authors: S. Evangelisti and L. Gagliardi
  • Publication Number: 5
  • Year: 1996
  • Journal: ll Nuovo Cimento D
External Link

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

Electronic Structure - Methods

Complete active-space configuration interaction with optimized orbitals: Application to Li2

Publication Details

  • Authors: S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi
  • Publication Number: 4
  • Year: 1995
  • Journal: Int. J. Quantum Chem.
External Link

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

Electronic Structure - Methods

Full configuration interaction calculations on Be2

Publication Details

  • Authors: S. Evangelisti, G.L. Bendazzoli, and L. Gagliardi
  • Publication Number: 3
  • Year: 1994
  • Journal: Chem. Phys.
External Link

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

Electronic Structure - Methods

Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes

Publication Details

  • Authors: G.L. Bendazzoli, S. Evangelisti, and L. Gagliardi
  • Publication Number: 2
  • Year: 1994
  • Journal: Int. J. Quantum Chem.
External Link

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

Photochemistry, Spectroscopy, Dynamics

Microwave Spectra of Benzotriazole and Pyrimidinotriazole

Publication Details

  • Authors: B. Velino, E. Cane, L. Gagliardi, A. Trombetti, and W Caminati
  • Publication Number: 1
  • Year: 1993
  • Journal: J. Mol. Spectrosc.
External Link

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