Works matching IS 00207608 AND DT 2000 AND VI 77 AND IP 5

Results: 11

Practical methods for ab initio calculations on thousands of atoms.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 831, doi. 10.1002/(SICI)1097-461X(2000)77:5<831::AID-QUA5>3.0.CO;2-G

By:

Bowler, D. R.;
Bush, I. J.;
Gillan, M. J.

Publication type:

Article

Electronic structure of materials under pressure.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 880, doi. 10.1002/(SICI)1097-461X(2000)77:5<880::AID-QUA9>3.0.CO;2-2

By:

Christensen, N. E.;
Novikov, D. L.

Publication type:

Article

Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 895, doi. 10.1002/(SICI)1097-461X(2000)77:5<895::AID-QUA10>3.0.CO;2-C

By:

Milman, V.;
Winkler, B.;
White, J. A.;
Pickard, C. J.;
Payne, M. C.;
Akhmatskaya, E. V.;
Nobes, R. H.

Publication type:

Article

How correlation suppresses density fluctuations in the uniform electron gas of one, two, or three dimensions.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 819, doi. 10.1002/(SICI)1097-461X(2000)77:5<819::AID-QUA4>3.0.CO;2-Y

By:

Ziesche, Paul;
Tao, Jianmin;
Seidl, Michael;
Perdew, John P.

Publication type:

Article

Recent developments in ab initio thermodynamics.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 871, doi. 10.1002/(SICI)1097-461X(2000)77:5<871::AID-QUA8>3.0.CO;2-3

By:

Alfè, D.;
de Wijs, G. A.;
Kresse, G.;
Gillan, M. J.

Publication type:

Article

Role of the exchange-correlation energy: Nature's glue.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 814, doi. 10.1002/(SICI)1097-461X(2000)77:5<814::AID-QUA3>3.0.CO;2-F

By:

Kurth, Stefan;
Perdew, John P.

Publication type:

Article

Nucleic acids as objects of material science: Importance of quantum chemical and quantum mechanical studies.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 859, doi. 10.1002/(SICI)1097-461X(2000)77:5<859::AID-QUA7>3.0.CO;2-L

By:

Starikov, E. B.

Publication type:

Article

Self-interaction-corrected local-spin-density calculations for rare earth materials.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 799, doi. 10.1002/(SICI)1097-461X(2000)77:5<799::AID-QUA2>3.0.CO;2-Z

By:

Svane, A.;
Temmerman, W. M.;
Szotek, Z.;
Lægsgaard, J.;
Winter, H.

Publication type:

Article

Electronic and structural properties of extended-chain compounds and polymers.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 843, doi. 10.1002/(SICI)1097-461X(2000)77:5<843::AID-QUA6>3.0.CO;2-6

By:

Springborg, Michael

Publication type:

Article

Local spin density functional investigations of the chemical bonding and of the magnetism in some uranium ternary intermetallic systems: How physics and chemistry can meet in the solid state.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. 911, doi. 10.1002/(SICI)1097-461X(2000)77:5<911::AID-QUA11>3.0.CO;2-#

By:

Matar, S. F.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2000, v. 77, n. 5, p. v, doi. 10.1002/(SICI)1097-461X(2000)77:5<V::AID-QUA1>3.0.CO;2-2

By:

Defranceschi, M.

Publication type:

Article