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Research Output 1993 2019

2006
119 Citations (Scopus)

Exploring the actinide-actinide bond: Theoretical studies of the chemical bond in Ac2, Th2, Pa2, and U2

Roos, B. O., Malmqvist, P. Å. & Gagliardi, L., Dec 27 2006, In : Journal of the American Chemical Society. 128, 51, p. 17000-17006 7 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Diatoms
Actinides
Chemical bonds
Ground state
34 Citations (Scopus)

Prediction of new inorganic molecules with quantum chemical methods

Gagliardi, L., Aug 1 2006, In : Theoretical Chemistry Accounts. 116, 1-3, p. 307-315 9 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Molecules
quantum chemistry
predictions
Metals
53 Citations (Scopus)

Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state

La Macchia, G., Brynda, M. & Gagliardi, L., Sep 18 2006, In : Angewandte Chemie - International Edition. 45, 37, p. 6210-6213 4 p.

Research output: Contribution to journalArticle

Ground state
Uranium Compounds
Uranium compounds
Ligands
Uranium
35 Citations (Scopus)
carbenes
Actinoid Series Elements
Lanthanoid Series Elements
Solvation
relativistic effects
57 Citations (Scopus)

Quantum chemistry predicts multiply bonded diuranium compounds to be stable

Roos, B. O. & Gagliardi, L., Jan 23 2006, In : Inorganic Chemistry. 45, 2, p. 803-807 5 p.

Research output: Contribution to journalArticle

Quantum chemistry
quantum chemistry
carboxylates
Chlorides
chlorides
9 Citations (Scopus)

The characterisation of molecular alkali-metal azides

Ogden, J. S., Dyke, J. M., Levason, W., Ferrante, F. & Gagliardi, L., Apr 24 2006, In : Chemistry - A European Journal. 12, 13, p. 3580-3586 7 p.

Research output: Contribution to journalArticle

Alkali Metals
Azides
Alkali metals
Infrared radiation
Nitrogen
66 Citations (Scopus)

Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu 2O 2 models

Cramer, C. J., Kinal, A., Włoch, M., Piecuch, P. & Gagliardi, L., Oct 12 2006, In : Journal of Physical Chemistry A. 110, 40, p. 11557-11568 12 p.

Research output: Contribution to journalArticle

Peroxides
peroxides
Isomers
isomers
Ammonia
119 Citations (Scopus)

Theoretical models on the Cu 2O 2 torture track: Mechanistic implications for oxytyrosinase and small-molecule analogues

Cramer, C. J., Włoch, M., Piecuch, P., Puzzarini, C. & Gagliardi, L., Feb 9 2006, In : Journal of Physical Chemistry A. 110, 5, p. 1991-2004 14 p.

Research output: Contribution to journalArticle

Isomers
analogs
Ligands
Electron correlations
Molecules
2005
26 Citations (Scopus)

A theoretical study of the gas-phase chemi-ionization reaction between uranium and oxygen atoms

Paulovič, J., Gagliardi, L., Dyke, J. M. & Hirao, K., Jul 5 2005, In : Journal of Chemical Physics. 122, 14, 144317.

Research output: Contribution to journalArticle

Uranium
uranium
Ionization
oxygen atoms
Gases
61 Citations (Scopus)

A very short uranium-uranium bond: The predicted metastahle U 22+

Gagliardi, L., Pyykkö, P. & Roos, B. O., Jun 21 2005, In : Physical Chemistry Chemical Physics. 7, 12, p. 2415-2417 3 p.

Research output: Contribution to journalArticle

Uranium
Bond length
Electronic states
relativistic effects
Wave functions
25 Citations (Scopus)
Galactose Oxidase
Peroxides
Vibrational spectra
Isotopes
Stretching
13 Citations (Scopus)

Metal-polyhydride molecules are compact inside a fullerene cage

Gagliardi, L., Dec 1 2005, In : Journal of Chemical Theory and Computation. 1, 6, p. 1172-1175 4 p.

Research output: Contribution to journalArticle

Fullerenes
fullerenes
Metals
Molecules
metal hydrides
31 Citations (Scopus)
Bond length
Ground state
ground state
Metals
Ions
212 Citations (Scopus)

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

Gagliardi, L. & Roos, B. O., Feb 24 2005, In : Nature. 433, 7028, p. 848-851 4 p.

Research output: Contribution to journalArticle

Uranium
Actinoid Series Elements
Electrons
Pair Bond
Metals
157 Citations (Scopus)

The coordination of uranyl in water: A combined quantum chemical and molecular simulation study

Hagberg, D., Karlström, G., Roos, B. O. & Gagliardi, L., Oct 19 2005, In : Journal of the American Chemical Society. 127, 41, p. 14250-14256 7 p.

Research output: Contribution to journalArticle

Water
Solvation
Molecular Dynamics Simulation
Ions
Molecular dynamics
5 Citations (Scopus)

The electronic spectra of 2-(2′-hydroxybenzoyl)pyrrole and 2-(2′-methoxybenzoyl)pyrrole: A theoretical study

Ghigo, G., Ciofalo, M., Gag-liardi, L., La Manna, G. & Cramer, C. J., Nov 1 2005, In : Journal of Physical Organic Chemistry. 18, 11, p. 1099-1106 8 p.

Research output: Contribution to journalArticle

Pyrroles
pyrroles
electronic spectra
Electrostatics
electrostatics
81 Citations (Scopus)

The electronic spectrum of the UO2 molecule

Gagliardi, L., Heaven, M. C., Krog, J. W. & Roos, B. O., Jan 12 2005, In : Journal of the American Chemical Society. 127, 1, p. 86-91 6 p.

Research output: Contribution to journalArticle

Orbit
Ground state
Molecules
Crystal symmetry
Wave functions
2004
7 Citations (Scopus)

An ab initio and DFT study of the fragmentation and isomerisation of MeP(O)(OMe)+

Bell, A. J., Citra, A., Dyke, J. M., Ferrante, F., Gagliardi, L. & Watts, P., Jan 1 2004, In : Physical Chemistry Chemical Physics. p. 1213-1218 6 p.

Research output: Contribution to journalArticle

Isomerization
Discrete Fourier transforms
isomerization
fragmentation
Ions
103 Citations (Scopus)

A theoretical study of the lowest electronic states of azobenzene: The role of torsion coordinate in the cis-trans photoisomerization

Gagliardi, L., Orlandi, G., Bernardi, F., Cembran, A. & Garavelli, M., Jan 1 2004, In : Theoretical Chemistry Accounts. 111, 2-6, p. 363-372 10 p.

Research output: Contribution to journalArticle

Photoisomerization
Electronic states
twisting
Potential energy
Torsional stress
75 Citations (Scopus)

How many hydrogen atoms can be bound to a metal? Predicted MH12 species

Gagliardi, L. & Pyykkö, P., Nov 24 2004, In : Journal of the American Chemical Society. 126, 46, p. 15014-15015 2 p.

Research output: Contribution to journalArticle

Hydrides
Hydrogen
Metals
Atoms
211 Citations (Scopus)

Local properties of quantum chemical systems: The LoProp approach

Gagliardi, L., Lindh, R. & Karlström, G., Sep 8 2004, In : Journal of Chemical Physics. 121, 10, p. 4494-4500 7 p.

Research output: Contribution to journalArticle

Alkanes
Dipole moment
Benzene
molecular properties
anthracene
310 Citations (Scopus)

On the Mechanism of the cis-trans Isomerization in the Lowest Electronic States of Azobenzene: S0, S1, and T1

Cembran, A., Bernardi, F., Garavelli, M., Gagliardi, L. & Orlandi, G., Mar 17 2004, In : Journal of the American Chemical Society. 126, 10, p. 3234-3243 10 p.

Research output: Contribution to journalArticle

Azobenzene
Electronic states
Orbit
Isomerization
Torsional stress
18 Citations (Scopus)
Halogens
Gold
halogens
gold
Atoms
16 Citations (Scopus)

The gas-phase chemiionization reaction between samarium and oxygen atoms: A theoretical study

Paulovič, J., Gagliardi, L., Dyke, J. M. & Hirao, K., Jun 1 2004, In : Journal of Chemical Physics. 120, 21, p. 9998-10001 4 p.

Research output: Contribution to journalArticle

Samarium
samarium
Electronic states
Potential energy
oxygen atoms
35 Citations (Scopus)

Theoretical search for very short metal-actinide bonds: NUIr and isoelectronic systems

Gagliardi, L. & Pyykkö, P., Mar 12 2004, In : Angewandte Chemie - International Edition. 43, 12, p. 1573-1576 4 p.

Research output: Contribution to journalArticle

Actinoid Series Elements
Actinides
Metals
Atoms
Molecules
2003
26 Citations (Scopus)

Cesium and barium as honorary d elements: CsN7Ba as an example

Gagliardi, L. & Pyykkö, P., Oct 1 2003, In : Theoretical Chemistry Accounts. 110, 3, p. 205-210 6 p.

Research output: Contribution to journalArticle

Cesium
Barium
cesium
Chemical elements
barium
38 Citations (Scopus)

On the reaction of a uranium atom with a nitrogen molecule: A theoretical attempt

Gagliardi, L., La Manna, G. & Roos, B. O., Jan 1 2003, In : Faraday Discussions. 124, 1, p. 63-68 6 p.

Research output: Contribution to journalArticle

Uranium
uranium
Nitrogen
nitrogen
Atoms
29 Citations (Scopus)

Predicted group 4 tetra-azides M(N3)4 (M = Ti-Hf, Th): The first examples of linear M-NNN coordination

Gagliardi, L. & Pyykkö, P., May 5 2003, In : Inorganic Chemistry. 42, 9, p. 3074-3078 5 p.

Research output: Contribution to journalArticle

Azides
nitrides
isomers
fragments
Nitrides
91 Citations (Scopus)

The electronic spectrum of Re2Cl82-: A theoretical study

Gagliardi, L. & Roos, B. O., Mar 10 2003, In : Inorganic Chemistry. 42, 5, p. 1599-1603 5 p.

Research output: Contribution to journalArticle

electronic spectra
Metals
metals
Ground state
Molecular structure
33 Citations (Scopus)

The ground state and electronic spectrum of CUO: A mystery

Roos, B. O., Widmark, P. O. & Gagliardi, L., Jan 1 2003, In : Faraday Discussions. 124, 1, p. 57-62 6 p.

Research output: Contribution to journalArticle

electronic spectra
Ground state
ground state
matrices
Noble Gases
77 Citations (Scopus)
Uranium Compounds
Gold Compounds
Halogens
Uranium
Gold
2002
5 Citations (Scopus)

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

Stålring, J., Gagliardi, L., Malmqvist, P. Å. & Lindh, R., Jun 10 2002, In : Molecular Physics. 100, 11, p. 1791-1796 6 p.

Research output: Contribution to journalArticle

Stilbenes
stilbene
Photons
Theoretical Models
photons
36 Citations (Scopus)

Coordination of the neptunyl ion with carbonate ions and water: A theoretical study

Gagliardi, L. & Roos, B. O., Mar 11 2002, In : Inorganic Chemistry. 41, 5, p. 1315-1319 5 p.

Research output: Contribution to journalArticle

Carbonates
carbonates
Ions
Bicarbonates
Molecules
10 Citations (Scopus)

New group 2 chemistry: A multiple barium-nitrogen bond in the CsNBa molecule

Gagliardi, L., Jul 24 2002, In : Journal of the American Chemical Society. 124, 29, p. 8757-8761 5 p.

Research output: Contribution to journalArticle

Alkaline Earth Metals
Barium
Nitrogen
Ions
Molecules
48 Citations (Scopus)

Theoretical study of the lowest 1BU states of trans-stilbene

Gagliardi, L., Orlandi, G., Molina, V., Malmqvist, P. Å. & Roos, B., Aug 15 2002, In : Journal of Physical Chemistry A. 106, 32, p. 7355-7361 7 p.

Research output: Contribution to journalArticle

Stilbenes
stilbene
Excitation energy
Benzene
Excited states
20 Citations (Scopus)

Torsional potential energy surfaces and vibrational levels in trans Stilbene

Orlandi, G., Gagliardi, L., Melandri, S. & Caminati, W., Jul 17 2002, In : Journal of Molecular Structure. 612, 2-3, p. 383-391 9 p.

Research output: Contribution to journalArticle

Stilbenes
Potential energy surfaces
Styrene
stilbene
potential energy
75 Citations (Scopus)

η5-N5--metal-η7- N73-: A new class of compounds

Gagliardi, L. & Pyykkö, P., May 9 2002, In : Journal of Physical Chemistry A. 106, 18, p. 4690-4694 5 p.

Research output: Contribution to journalArticle

Metals
Molecules
rings
metals
molecules
2001
63 Citations (Scopus)

A theoretical study of the nitrogen clusters formed from the ions N3-, N5+, and N5-

Gagliardi, L., Orlandi, G., Evangelisti, S. & Roos, B. O., Jun 22 2001, In : Journal of Chemical Physics. 114, 24, p. 10733-10737 5 p.

Research output: Contribution to journalArticle

Nitrogen
Ions
nitrogen
ions
molecular properties
61 Citations (Scopus)

A theoretical study of the structure of tricarbonatodioxouranate

Gagliardi, L., Grenthe, I. & Roos, B. O., Jun 18 2001, In : Inorganic Chemistry. 40, 13, p. 2976-2978 3 p.

Research output: Contribution to journalArticle

perturbation theory
Hamiltonians
Uranium
symmetry
Ground state
43 Citations (Scopus)

Molecular integrals by numerical quadrature. I. Radial integration

Lindh, R., Malmqvist, P. Å. & Gagliardi, L., Jul 1 2001, In : Theoretical Chemistry Accounts. 106, 3, p. 178-187 10 p.

Research output: Contribution to journalArticle

quadratures
grids
exponents
Quantum chemistry
quantum chemistry
78 Citations (Scopus)

On the electronic structure of the UO2 molecule

Gagliardi, L., Roos, B. O., Malmqvist, P. Å. & Dyke, J. M., Nov 22 2001, In : Journal of Physical Chemistry A. 105, 46, p. 10602-10606 5 p.

Research output: Contribution to journalArticle

Electronic structure
electronic structure
Molecules
Ionization potential
isotope ratios
65 Citations (Scopus)

Scandium cycloheptanitride, ScN7: A predicted high-energy molecule containing an [η7-N7]3-ligand [14]

Gagliardi, L. & Pyykkö, P., Oct 3 2001, In : Journal of the American Chemical Society. 123, 39, p. 9700-9701 2 p.

Research output: Contribution to journalLetter

Scandium
Ligands
Molecules
25 Citations (Scopus)

Spin-orbit coupling within a two-component density functional theory approach: Theory, implementation and first applications

Gagliardi, L., Schimmelpfennig, B., Maron, L., Wahlgren, U. & Willetts, A., Aug 17 2001, In : Chemical Physics Letters. 344, 1-2, p. 207-212 6 p.

Research output: Contribution to journalArticle

Density functional theory
Orbits
density functional theory
orbits
harmonics
2000

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

Gagliardi, L. & Willetts, A., Jan 1 2000, In : Molecular Physics. 98, 21, p. 1803-1809 7 p.

Research output: Contribution to journalArticle

Conformations
Gases
vapor phases
Ligands
ligands
2 Citations (Scopus)

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

Gagliardi, L. & Willetts, A., Jan 1 2000, In : Molecular Physics. 98, 21, p. 1803-1809 7 p.

Research output: Contribution to journalArticle

Conformations
Gases
vapor phases
Ligands
ligands
19 Citations (Scopus)

A density functional study of thorium tetrahalides

Gagliardi, L., Skylaris, C. K., Willetts, A., Dyke, J. M. & Barone, V., Jul 15 2000, In : Physical Chemistry Chemical Physics. 2, 14, p. 3111-3114 4 p.

Research output: Contribution to journalArticle

Thorium
thorium
Vibrational spectra
Molecules
Geometry
6 Citations (Scopus)

A theoretical study of plutonium diketone complexes for solvent extraction

Gagliardi, L., Handy, N. C., Skylaris, C. K. & Willetts, A., Jan 15 2000, In : Chemical Physics. 252, 1-2, p. 47-55 9 p.

Research output: Contribution to journalArticle

Plutonium
solvent extraction
plutonium
Solvent extraction
Plutonium compounds
59 Citations (Scopus)

Dissociation Reaction of N8 Azapentalene to 4N2: A Theoretical Study

Gagliardi, L., Evangelisti, S., Bernhardsson, A., Lindh, R. & Roos, B. O., Mar 5 2000, In : International Journal of Quantum Chemistry. 77, 1, p. 311-315 5 p.

Research output: Contribution to journalArticle

dissociation
Molecules
molecules
Isomerization
Isomers
12 Citations (Scopus)

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

Willetts, A., Gagliardi, L., Ioannou, A. G., Skylaris, C. K., Spencer, S., Handy, N. C. & Simper, A. M., Jan 1 2000, In : International Reviews in Physical Chemistry. 19, 3, p. 327-362 36 p.

Research output: Contribution to journalReview article

Actinoid Series Elements
Quantum chemistry
chemistry
quantum chemistry
Atoms
43 Citations (Scopus)

On the dissociation of N 6 into 3 N 2 molecules

Gagliardi, L., Evangelisti, S., Barone, V. & Roos, B. O., Apr 14 2000, In : Chemical Physics Letters. 320, 5-6, p. 518-522 5 p.

Research output: Contribution to journalArticle

dissociation
Molecules
molecules
perturbation theory
symmetry