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 470 Results
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.
Microwave Spectra of Benzotriazole and Pyrimidinotriazole
Publication Details
- Publication Number: 1
- Year: 1993
- Journal: J. Mol. Spectrosc.