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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 442 Results

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

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