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Research Output 1993 2019

2000
35 Citations (Scopus)

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

Skylaris, C. K., Gagliardi, L., Handy, N. C., Ioannou, A. G., Spencer, S. & Willetts, A., Apr 28 2000, In : Journal of Molecular Structure: THEOCHEM. 501-502, p. 229-239 11 p.

Research output: Contribution to journalArticle

Computational efficiency
Patient Selection
Density functional theory
density functional theory
Molecules
72 Citations (Scopus)
Uranium Compounds
Actinoid Series Elements
triatomic molecules
Uranium
relativistic effects
1998
19 Citations (Scopus)

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

Skylaris, C. K., Gagliardi, L., Handy, N. C., Ioannou, A. G., Spencer, S., Willetts, A. & Simper, A. M., Nov 13 1998, In : Chemical Physics Letters. 296, 5-6, p. 445-451 7 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Quantum chemistry
metal compounds
quantum chemistry
Transition metals
39 Citations (Scopus)

A relativistic density functional study on the uranium hexafluoride and plutonium hexafluoride monomer and dimer species

Gagliardi, L., Willetts, A., Skylaris, C. K., Handy, N. C., Spencer, S., Ioannou, A. G. & Simper, A. M., Nov 18 1998, In : Journal of the American Chemical Society. 120, 45, p. 11727-11731 5 p.

Research output: Contribution to journalArticle

Plutonium
Dimers
Uranium
Monomers
Atomization
38 Citations (Scopus)

A theoretical study of ten N8 isomers

Gagliardi, L., Evangelisti, S., Roos, B. O. & Widmark, P. O., Mar 23 1998, In : Journal of Molecular Structure: THEOCHEM. 428, 1-3, p. 1-8 8 p.

Research output: Contribution to journalArticle

Isomers
Density functional theory
Theoretical Models
isomers
Vibrational spectra
32 Citations (Scopus)

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

Gagliardi, L., Handy, N. C., Ioannou, A. G., Skylaris, C. K., Spencer, S., Willetts, A. & Simper, A. M., Feb 6 1998, In : Chemical Physics Letters. 283, 3-4, p. 187-193 7 p.

Research output: Contribution to journalArticle

Quantum chemistry
Atoms
quantum chemistry
completeness
atoms
1997
12 Citations (Scopus)

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

Gagliardi, L., Bendazzoli, G. & Evangelisti, S., Jan 1 1997, In : Molecular Physics. 91, 5, p. 861-871 11 p.

Research output: Contribution to journalArticle

configuration interaction
Electrons
Electron correlations
Molecules
Electronic states
64 Citations (Scopus)

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

Gagliardi, L., Evangelisti, S., Widmark, P. O. & Roos, B. O., Jan 1 1997, In : Theoretical Chemistry Accounts. 97, 1-4, p. 136-142 7 p.

Research output: Contribution to journalArticle

cubane
Isomerization
isomerization
Energy barriers
planar structures
31 Citations (Scopus)

Direct-list algorithm for configuration interaction calculations

Gagliardi, L., Bendazzoli, G. L. & Evangelisti, S., Jan 1 1997, In : Journal of Computational Chemistry. 18, 11, p. 1329-1343 15 p.

Research output: Contribution to journalArticle

Strings
Data storage equipment
Configuration
Interaction
Truncation
1996
11 Citations (Scopus)
self consistent fields
energy
activation
dissociation
symmetry
1995
7 Citations (Scopus)

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

Evangelisti, S., Bendazzoli, G. L. & Gagliardi, L., Jan 1 1995, In : International Journal of Quantum Chemistry. 55, 3, p. 277-280 4 p.

Research output: Contribution to journalArticle

Molecular orbitals
configuration interaction
molecular orbitals
orbitals
determinants
1994
57 Citations (Scopus)

Full configuration interaction calculations on Be2

Evangelisti, S., Bendazzoli, G. L. & Gagliardi, L., Jul 1 1994, In : Chemical Physics. 185, 1, p. 47-56 10 p.

Research output: Contribution to journalArticle

configuration interaction
Dimers
dissociation
Beryllium
dimers
11 Citations (Scopus)

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

Bendazzoli, G. L., Evangelisti, S. & Gagliardi, L., Jan 1 1994, In : International Journal of Quantum Chemistry. 51, 1, p. 13-25 13 p.

Research output: Contribution to journalArticle

Polyenes
Cluster analysis
Wave functions
Ground state
configuration interaction
1993
31 Citations (Scopus)

Microwave Spectra of Benzotriazole and Pyrimidinotriazole

Velino, B., Cane, E., Gagliardi, L., Trombetti, A. & Caminati, W., Jan 1 1993, In : Journal of Molecular Spectroscopy. 161, 1, p. 136-148 13 p.

Research output: Contribution to journalArticle

Dipole moment
microwave spectra
rotational spectra
twisting
pyrimidines