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 451 Results



A theoretical study of the gas-phase chemiionization reaction between uranium and oxygen atoms
Publication Details
- Publication Number: 51
- Year: 2005
- Journal: J. Chem. Phys.


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



The Electronic Spectrum of the UO2 Molecule
Publication Details
- Publication Number: 49
- Year: 2005
- Journal: J. Am. Chem. Soc.

How Many Hydrogen Atoms Can Be Bound to a Metal? Predicted MH12 Species
Publication Details
- Publication Number: 48
- Year: 2004
- Journal: J. Am. Chem. Soc.

Local properties of quantum chemical systems: The LoProp approach
Publication Details
- Publication Number: 47
- Year: 2004
- Journal: J. Chem. Phys.


The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study
Publication Details
- Publication Number: 46
- Year: 2004
- Journal: J. Chem. Phys.

Study of the Mau6 (M = Cr, Mo, W) molecular species: A transition from halogenlike to hydrogenlike chemical behavior for gold
Publication Details
- Publication Number: 45
- Year: 2004
- Journal: Phys. Chem. Chem. Phys.


Theoretical Search for Very Short Metal–Actinide Bonds: NUIr and Isoelectronic Systems
Publication Details
- Publication Number: 44
- Year: 2004
- Journal: Angew. Chem., Int. Ed.


On the Mechanism of the cis−trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1
Publication Details
- Publication Number: 43
- Year: 2004
- Journal: J. Am. Chem. Soc.


A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization
Publication Details
- Publication Number: 42
- Year: 2004
- Journal: Theor. Chem. Acc.


An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+
Publication Details
- Publication Number: 41
- Year: 2004
- Journal: Phys. Chem. Chem. Phys.

Heavy element quantum chemistry – the multiconfigurational approach
Publication Details
- Publication Number: 40
- Year: 2003
- Journal: in “Fundamental World of Quantum Chemistry,” E. J. Brandas and E. S. Kryachko, Eds.Kluwer, Dordrecht

Cesium and barium as honorary d elements: CsN7Ba as an example
Publication Details
- Publication Number: 39
- Year: 2003
- Journal: Theor. Chem. Acc.


When Does Gold Behave as a Halogen? Predicted Uranium Tetraauride and Other Mau4 Tetrahedral Species, (M = Ti, Zr, Hf, Th)
Publication Details
- Publication Number: 38
- Year: 2003
- Journal: J. Am. Chem. Soc.


On the reaction of a uranium atom with a nitrogen molecule: a theoretical attempt
Publication Details
- Publication Number: 37
- Year: 2003
- Journal: Faraday Discuss.

Predicted Group 4 Tetra-azides M(N3)4 (M = Ti−Hf, Th): The First Examples of Linear M−NNN Coordination
Publication Details
- Publication Number: 36
- Year: 2003
- Journal: Inorg. Chem.


The ground state and electronic spectrum of CUO: a mystery
Publication Details
- Publication Number: 35
- Year: 2003
- Journal: Faraday Discuss.

The Electronic Spectrum of Re2Cl82-: A Theoretical Study
Publication Details
- Publication Number: 34
- Year: 2003
- Journal: Inorg. Chem.

Theoretical Study of the Lowest 1BU States of trans-Stilbene
Publication Details
- Publication Number: 33
- Year: 2002
- Journal: J. Phys. Chem. A

Torsional potential energy surfaces and vibrational levels in trans Stilbene
Publication Details
- Publication Number: 32
- Year: 2002
- Journal: J. Mol. Struct.

New Group 2 Chemistry: A Multiple Barium−Nitrogen Bond in the CsNBa Molecule
Publication Details
- Publication Number: 31
- Year: 2002
- Journal: J. Am. Chem. Soc.

η5-N5– −Metal−η7-N73-: A New Class of Compounds
Publication Details
- Publication Number: 30
- Year: 2002
- Journal: J. Phys. Chem. A


Coordination of the Neptunyl Ion with Carbonate Ions and Water: A Theoretical Study
Publication Details
- Publication Number: 29
- Year: 2002
- Journal: Inorg. Chem.


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



On the Electronic Structure of the UO2 Molecule
Publication Details
- Publication Number: 27
- Year: 2001
- Journal: J. Phys. Chem. A

Scandium Cycloheptanitride, ScN7: A Predicted High-Energy Molecule Containing an [η7-N7]3- Ligand
Publication Details
- Publication Number: 26
- Year: 2001
- Journal: J. Am. Chem. Soc.


Spin–orbit coupling within a two-component density functional theory approach: theory, implementation and first applications
Publication Details
- Publication Number: 25
- Year: 2001
- Journal: Chem. Phys. Lett.

Molecular integrals by numerical quadrature. I. Radial integration
Publication Details
- Publication Number: 24
- Year: 2001
- Journal: Theor. Chem. Acc.

A theoretical study of the nitrogen clusters formed from the ions N3−, N5+, and N5−
Publication Details
- Publication Number: 23
- Year: 2001
- Journal: J. Chem. Phys.


A Theoretical Study of the Structure of Tricarbonatodioxouranate
Publication Details
- Publication Number: 22
- Year: 2001
- Journal: Inorg. Chem.


MAGIC: An integrated computational environment for the modelling of heavy-atom chemistry
Publication Details
- Publication Number: 21
- Year: 2000
- Journal: Int. Rev. Phys. Chem.


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


Uranium triatomic compounds XUY (X,Y=C,N,O): a combined multiconfigurational second-order perturbation and density functional study
Publication Details
- Publication Number: 19
- Year: 2000
- Journal: Chem. Phys. Lett.


A density functional study of thorium tetrahalides
Publication Details
- Publication Number: 18
- Year: 2000
- Journal: Phys. Chem. Chem. Phys.

On the resolution of identity Coulomb energy approximation in density functional theory
Publication Details
- Publication Number: 17
- Year: 2000
- Journal: J. Mol. Struct.: THEOCHEM

On the dissociation of N6 into 3 N2 molecules
Publication Details
- Publication Number: 16
- Year: 2000
- Journal: Chem. Phys. Lett.

Dissociation reaction of N8 azapentalene to 4N2: A theoretical study
Publication Details
- Publication Number: 15
- Year: 2000
- Journal: Int. J. Quantum Chem.


A theoretical study of plutonium diketone complexes for solvent extraction
Publication Details
- Publication Number: 14
- Year: 2000
- Journal: Chem. - Eur. J.


Hydration of UO22+ and PuO22+
Publication Details
- Publication Number: 13
- Year: 1999
- Journal: J. Phys. Chem. A


An efficient method for calculating effective core potential integrals which involve projection operators
Publication Details
- Publication Number: 12
- Year: 1998
- Journal: Chem. Phys. Lett.


A Relativistic Density Functional Study on the Uranium Hexafluoride and Plutonium Hexafluoride Monomer and Dimer Species
Publication Details
- Publication Number: 11
- Year: 1998
- Journal: J. Am. Chem. Soc.

A theoretical study of ten N8 isomers
Publication Details
- Publication Number: 10
- Year: 1998
- Journal: J. Mol. Struct.: THEOCHEM


A two-centre implementation of the Douglas–Kroll transformation in relativistic calculations
Publication Details
- Publication Number: 9
- Year: 1998
- Journal: Chem. Phys. Lett.

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

A theoretical study of the N8 cubane to N8 pentalene isomerization reaction
Publication Details
- Publication Number: 7
- Year: 1997
- Journal: Theor. Chem. Acc.

Direct-list algorithm for configuration interaction calculations
Publication Details
- Publication Number: 6
- Year: 1997
- Journal: J. Am. Chem. Soc.

A complete active-space self-consistent-field study on cubic N8
Publication Details
- Publication Number: 5
- Year: 1996
- Journal: ll Nuovo Cimento D

Complete active-space configuration interaction with optimized orbitals: Application to Li2
Publication Details
- Publication Number: 4
- Year: 1995
- Journal: Int. J. Quantum Chem.

Full configuration interaction calculations on Be2

Full configuration interaction study of the ground state of closed-shell cyclic PPP polyenes
Publication Details
- Publication Number: 2
- Year: 1994
- Journal: Int. J. Quantum Chem.