Potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: Ab initio study.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 683, doi. 10.1002/qua.10607
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2003 AND VI 95 AND IP 6
Results: 23
1
2
Equilibrium structures for the cis and trans isomers of 1,2-difluoroethylene and the cis,trans isomer of 1,4-difluorobutadiene.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 837, doi. 10.1002/qua.10616
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- Article
3
Nonlocal potentials in independent-electron models.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 816, doi. 10.1002/qua.10613
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- Article
4
Localized orbital interactions: d-electron exchange and correlation.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 758, doi. 10.1002/qua.10608
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- Publication type:
- Article
5
Effect of metal complexation on ring opening of bowl-shaped hydrocarbons: Theoretical study (This article is dedicated to Professor Leland C. Allen.).
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 810, doi. 10.1002/qua.10606
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- Publication type:
- Article
6
Leland Cullen Allen: Bibliography and theses.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 663, doi. 10.1002/qua.10783
- Publication type:
- Article
7
Leland Cullen Allen.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 659, doi. 10.1002/qua.10763
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- Article
8
Synthesis, structure, and physical properties of a new phenalenyl-based neutral radical crystal: Correlation between structure and transport properties in carbon-based molecular conductors.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 853, doi. 10.1002/qua.10759
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- Publication type:
- Article
9
First-principles simulation of the UV absorption spectrum of ketene.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 768, doi. 10.1002/qua.10724
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- Publication type:
- Article
10
Origin of the bathochromic shift in the early photointermediates of the rhodopsin visual cycle: A CASSCF/CASPT2 study.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 882, doi. 10.1002/qua.10691
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- Publication type:
- Article
11
Ab initio MO study of the symmetrical and asymmetrical isomers of bridging alkynylaluminum and alkynylberyllium dimers.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 806, doi. 10.1002/qua.10690
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- Publication type:
- Article
12
Critical distance model for the energy of activation of the Bergman cyclization of enediynes.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 706, doi. 10.1002/qua.10689
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- Article
13
From electrons to proteins and back again.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 678, doi. 10.1002/qua.10653
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- Article
14
Determination of the crystalline structure of nonlinear molecules in a combined quantum chemical and classic lattice potential description.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 830, doi. 10.1002/qua.10652
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- Article
15
Molecular structures, thermochemistry, and electron affinities for the dichlorine oxides: Cl<sub>2</sub>O<sub>n</sub>/Cl<sub>2</sub>O<sup>−</sup><sub>n</sub> (n = 14) (This article is dedicated to our friend and colleague Professor Leland C. Allen of Princeton University.)
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 731, doi. 10.1002/qua.10634
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- Article
16
Ab initio molecular dynamics with maximally localized Wannier functions.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 821, doi. 10.1002/qua.10633
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- Article
17
Regularities in the bond dissociation enthalpies of molecules of types AB and BAB: Energetics of 10- and 16-valence electron ions of groups 13, 15, and 16 (This article is dedicated to Leland C. Allen on the occasion of his 75th birthday.).
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 713, doi. 10.1002/qua.10623
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- Publication type:
- Article
18
Sufficient condition for monotonic electron density decay in many-electron systems.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 877, doi. 10.1002/qua.10622
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- Publication type:
- Article
19
Rotational barriers of methyl fluorosulfonate and chlorosulfonate: Comparison between computational methods and experiment.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 719, doi. 10.1002/qua.10615
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- Article
20
Molecular integrals and information processing.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 791, doi. 10.1002/qua.10614
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- Article
21
The strain energy of perchlorocyclopropane is small: It might even be negative. A density functional theory study of perhalocycloalkanes.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 784, doi. 10.1002/qua.10585
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- Publication type:
- Article
22
Molecular quadrupole moments of HCCH, FCCF, and ClCCCl.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 697, doi. 10.1002/qua.10586
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- Publication type:
- Article
23
Ab initio CI calculations of the potential curves and nonadiabatic coupling matrix elements for collisions of protons with the ethylene molecule.
- Published in:
- International Journal of Quantum Chemistry, 2003, v. 95, n. 6, p. 866, doi. 10.1002/qua.10584
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- Publication type:
- Article