Ground-state properties of Cd<sub> x</sub>Sn<sub>1- x</sub>Te: The role of d-electrons.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 919, doi. 10.1002/qua.560520417
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- Publication type:
- Article
Works matching IS 00207608 AND DT 1994 AND VI 52 AND IP 4
Results: 33
1
2
Applicability to atoms of a large set of correlation energy functinals.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1027, doi. 10.1002/qua.560520428
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- Publication type:
- Article
3
An insight into optical and EPR properties of AgCl.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1051, doi. 10.1002/qua.560520430
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- Article
4
Masthead.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. fmi, doi. 10.1002/qua.560520401
- Publication type:
- Article
5
Predictive chemical kinetics: Density functional and hartree-fock calculations on free-radial reaction transition states.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 837, doi. 10.1002/qua.560520412
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- Publication type:
- Article
6
Bonding of acetylene to copper atom, dimer, and trimer.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 973, doi. 10.1002/qua.560520423
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- Publication type:
- Article
7
An analysis of nonlocal density functionals in chemical bonding.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 711, doi. 10.1002/qua.560520405
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- Publication type:
- Article
8
Electronic structure of paramagnetic clusters of transition metal ions.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 903, doi. 10.1002/qua.560520416
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- Publication type:
- Article
9
On the electronic structure of MoO: Spin-polarized density functional calculations of spectroscopic properties of low-lying quintet, triplet, and septet states.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1017, doi. 10.1002/qua.560520427
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- Publication type:
- Article
10
Density functional theory for Jahn-Teller systems.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 809, doi. 10.1002/qua.560520409
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- Publication type:
- Article
11
The dependence of 10Dq upon the metal-ligand distance, R, for transition-metal complexes. What is its microscopic origin?
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 829, doi. 10.1002/qua.560520411
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- Publication type:
- Article
12
Density functional theory: An effective theoretical tool for the study of σ radicals.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 963, doi. 10.1002/qua.560520422
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- Publication type:
- Article
13
First principles calculation of the optical properties and stability of hydrogenated silicon clusters.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1113, doi. 10.1002/qua.560520433
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- Publication type:
- Article
14
An analysis of the integrand occurring in correlation energy functionals.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 705, doi. 10.1002/qua.560520404
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- Publication type:
- Article
15
The effects of nonlocal gradient corrections in density functional calculations of hydrocarbon radical hyperfine structures.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 879, doi. 10.1002/qua.560520415
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- Publication type:
- Article
16
Density functional treatment of water-carbon dioxide van der waals complex.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1011, doi. 10.1002/qua.560520426
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- Publication type:
- Article
17
Numerical grids for density functional calculations of molecular properties.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 799, doi. 10.1002/qua.560520408
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- Publication type:
- Article
18
Application of second-order density functional methods to the calculation of the LiFH potential energy surface.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 935, doi. 10.1002/qua.560520419
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- Publication type:
- Article
19
Direct minimization of the energy in density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 817, doi. 10.1002/qua.560520410
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- Publication type:
- Article
20
Investigations of hydrogen-bonded systems: Local density approximation and gradient corrections.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 957, doi. 10.1002/qua.560520421
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- Publication type:
- Article
21
Systematic LSD investigation on cationic boron clusters: B.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1081, doi. 10.1002/qua.560520432
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- Publication type:
- Article
22
Transition states and energy barriers from density functional studies: Representative isomerization reactions.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 695, doi. 10.1002/qua.560520403
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- Publication type:
- Article
23
Density functional theory applied to the excited states of coordination compounds.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 867, doi. 10.1002/qua.560520414
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- Publication type:
- Article
24
Ionization potentials of atoms calculated with a nonlocal exchange and a local correlation functional.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 993, doi. 10.1002/qua.560520425
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- Publication type:
- Article
25
A mass formula for the energy of metal clusters.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 767, doi. 10.1002/qua.560520407
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- Publication type:
- Article
26
Geometrical and spectroscopical characterizations of some complex entities of aluminum(III) with fluoride ions by LDF-based calculations.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 927, doi. 10.1002/qua.560520418
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- Publication type:
- Article
27
A density functional study of pseudotetrahedral metal-nitrosyl complexes.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1039, doi. 10.1002/qua.560520429
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- Publication type:
- Article
28
Symmetry breaking and its influence on the correlation energy for CF.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 947, doi. 10.1002/qua.560520420
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- Publication type:
- Article
29
The chemisorption of hydrogen on Cu(111): A dynamical study.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 1067, doi. 10.1002/qua.560520431
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- Publication type:
- Article
30
Introduction to the 1993 como meeting.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 693, doi. 10.1002/qua.560520402
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- Publication type:
- Article
31
Coulomb-Hole-Hartree-Fock functional.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 849, doi. 10.1002/qua.560520413
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- Publication type:
- Article
32
Self-consistent calculations of total energies and charge densities of solids without solving the band-structure problem.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 987, doi. 10.1002/qua.560520424
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- Publication type:
- Article
33
The determination of intrinsic reaction coordinates by density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 1994, v. 52, n. 4, p. 731, doi. 10.1002/qua.560520406
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- Publication type:
- Article