Hyper‐Wiener vector, Wiener matrix sequence, and Wiener polynomial sequence of a graph.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1756, doi. 10.1002/qua.20958
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 8
Results: 30
1
2
Population inversion, temperature, and photon distributions of the generalized fermionic Ising ferromagnetic model: Path‐integral representation of the spin system.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1769, doi. 10.1002/qua.20975
- By:
- Publication type:
- Article
3
Conditions for accurate description of the electron density of atoms and molecules.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1762, doi. 10.1002/qua.20963
- By:
- Publication type:
- Article
4
On the proof by reductio ad absurdum of the Hohenberg–Kohn theorem for ensembles of fractionally occupied states of Coulomb systems.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1795, doi. 10.1002/qua.20970
- By:
- Publication type:
- Article
5
Theoretical studies of the geometries of H2GeNaF and its insertion reaction with R—H (R=F, OH, NH2, CH3).
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1902, doi. 10.1002/qua.20961
- By:
- Publication type:
- Article
6
Conjugated chemical trees with minimal energy and prescribed diameter.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1782, doi. 10.1002/qua.20983
- By:
- Publication type:
- Article
7
Assessment of PBE0 for evaluating the absorption spectra of carbonyl molecules.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1853, doi. 10.1002/qua.20982
- By:
- Publication type:
- Article
8
Ab initio MO study of potential energy surface of NH2 with CN reaction.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1827, doi. 10.1002/qua.20976
- By:
- Publication type:
- Article
9
Molecular design of a π‐conjugated single‐chain electronically conductive polymer.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1924, doi. 10.1002/qua.20957
- By:
- Publication type:
- Article
10
Comment on “Relative Energies, Stereoelectronic Interactions, and Conformational Interconversion in Silacycloalkanes”.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1975, doi. 10.1002/qua.20959
- By:
- Publication type:
- Article
11
Density functional study of protonation sites of α‐Keggin isopolyanions.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1860, doi. 10.1002/qua.20965
- By:
- Publication type:
- Article
12
Radical‐mediated cytosine and 5‐methylcytosine hydrolytic deamination reactions.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1878, doi. 10.1002/qua.20955
- By:
- Publication type:
- Article
13
Acidity predictions in an electron propagator approach.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1799, doi. 10.1002/qua.20953
- By:
- Publication type:
- Article
14
Tautomerism and the maximum hardness principle.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1723, doi. 10.1002/qua.20952
- By:
- Publication type:
- Article
15
Book review.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1970, doi. 10.1002/qua.20951
- By:
- Publication type:
- Article
16
Electronic Fock space as associative superalgebra.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1786, doi. 10.1002/qua.20950
- By:
- Publication type:
- Article
17
Moletronics modeling toward molecular potentials.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1964, doi. 10.1002/qua.20949
- By:
- Publication type:
- Article
18
Periodane—An unexpectedly stable molecule of unique composition.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1865, doi. 10.1002/qua.20948
- By:
- Publication type:
- Article
19
Theoretical studies of the hydrolysis reaction of 5′‐AMP.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1870, doi. 10.1002/qua.20946
- By:
- Publication type:
- Article
20
Mixed implicit/explicit solvation models in quantum mechanical calculations of binding enthalpy for protein–ligand complexes.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1943, doi. 10.1002/qua.20943
- By:
- Publication type:
- Article
21
Quantum mechanical predictions of chiroptical vibrational properties.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1809, doi. 10.1002/qua.20942
- By:
- Publication type:
- Article
22
Absorption, resonance, and near‐resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self‐consistent field methods.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1736, doi. 10.1002/qua.20941
- By:
- Publication type:
- Article
23
Vibrational–rotational energies of all H2 isotopomers using Monte Carlo methods.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1820, doi. 10.1002/qua.20939
- By:
- Publication type:
- Article
24
Density functional crystal orbital study of cyano‐substituted poly(para‐phenylene‐vinylene) and poly(quinoxaline‐vinylene).
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1912, doi. 10.1002/qua.20937
- By:
- Publication type:
- Article
25
Influence of the electric field on BN conical structures.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1907, doi. 10.1002/qua.20934
- By:
- Publication type:
- Article
26
High‐order symplectic integration in quasi‐classical trajectory simulation: Case study for O(1D) + H2.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1815, doi. 10.1002/qua.20929
- By:
- Publication type:
- Article
27
RNA secondary structure 2D graphical representation without degeneracy.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1749, doi. 10.1002/qua.20928
- By:
- Publication type:
- Article
28
Extrapolation of the linear and nonlinear polarizabilities from ab initio finite oligomer calculations.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1934, doi. 10.1002/qua.20926
- By:
- Publication type:
- Article
29
IR and Raman spectra, density functional computations of vibrational spectrum, molecular geometry, atomic charges, and some molecular properties of 3‐aminobenzonitrile molecule.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1885, doi. 10.1002/qua.20916
- By:
- Publication type:
- Article
30
Revealing the mechanism of Rh(I)‐catalyzed hydroformylation of 4‐pyridylethene derivatives: DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 8, p. 1844, doi. 10.1002/qua.20913
- By:
- Publication type:
- Article