The benchmark of gutzwiller density functional theory in hydrogen systems.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2766, doi. 10.1002/qua.24038
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 15
Results: 12
1
2
Non‐hermitean quantum mechanics.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2764, doi. 10.1002/qua.23301
- Publication type:
- Article
3
Theoretical study on a series of push–pull molecules grafted on methacrylate copolymers serving for nonlinear optics.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2735, doi. 10.1002/qua.23299
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- Publication type:
- Article
4
Theoretical study of the electronic structure of LiX and NaX (X = Rb, Cs) molecules.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2724, doi. 10.1002/qua.23295
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- Publication type:
- Article
5
The investigation of nonadiabatic effects for the N + ND → N<sub>2</sub> + D reaction.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2710, doi. 10.1002/qua.23294
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- Publication type:
- Article
6
One‐, two‐, and three‐electron bonding: An "in vitro" theoretical study using noninteger nuclear charges evidences the crucial role of electronegativity in the strength of symmetrical bonds.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2715, doi. 10.1002/qua.23292
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- Publication type:
- Article
7
Dispersion coefficients for Li<sup>+</sup>–H and Li<sup>+</sup>–He systems with coulomb and screened coulomb potentials.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2706, doi. 10.1002/qua.23290
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- Publication type:
- Article
8
The rotation‐vibration spectrum of diatomic molecules with the tietz‐hua rotating oscillator.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2701, doi. 10.1002/qua.23285
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- Publication type:
- Article
9
Impurity hamiltonian for transition metal complexes based on the exact exchange for correlated electrons hybrid functional.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2691, doi. 10.1002/qua.23283
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- Publication type:
- Article
10
Advances in quantum chemistry: Unstable states in the continuous spectra. Part 1.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2763, doi. 10.1002/qua.23274
- Publication type:
- Article
11
Understanding the inactivation process of organophosphorus herbicides: A DFT study of glyphosate metallic complexes with Zn<sup>2+</sup>, Ca<sup>2+</sup>, Mg<sup>2+</sup>, Cu<sup>2+</sup>, Co<sup>3+</sup>, Fe<sup>3+</sup>, Cr<sup>3+</sup>, and Al<sup>3+</sup>
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2752, doi. 10.1002/qua.23222
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- Publication type:
- Article
12
Spin quenching of Mn in complexes and CO binding with Mn deposited on MgO and CaO supports: DFT calculations.
- Published in:
- International Journal of Quantum Chemistry, 2012, v. 112, n. 15, p. 2743, doi. 10.1002/qua.23209
- By:
- Publication type:
- Article