Quantum mechanics approaches to drug research in the era of structural chemogenomics.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1669, doi. 10.1002/qua.24400
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- Article
Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 12
Results: 10
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Ab initio chemical kinetics for reactions of H atoms with SiH <sub>x</sub> ( x = 1-3) radicals and related unimolecular decomposition processes.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1735, doi. 10.1002/qua.24396
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- Article
3
Chemiluminescence of 1,2-dioxetanone studied by a closed-shell DFT approach.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1709, doi. 10.1002/qua.24389
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- Article
4
Inside Cover, Volume 113, Issue 12.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. iii, doi. 10.1002/qua.24465
- Publication type:
- Article
5
DFT, CBS-Q, W1BD and G4MP2 calculation of the proton and electron affinities, gas phase basicities and ionization energies of saturated and unsaturated carboxylic acids (C<sub>1</sub>-C<sub>4</sub>).
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1717, doi. 10.1002/qua.24391
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- Article
6
Deep nuclear resonant tunneling thermal rate constant calculations.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1722, doi. 10.1002/qua.24395
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- Article
7
Computational investigation of the adsorption and reactions of SiH<sub> x</sub> ( x = 0-4) on TiO<sub>2</sub> anatase (101) and rutile (110) surfaces.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1696, doi. 10.1002/qua.24388
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- Article
8
Cover Image, Volume 113, Issue 12.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. i, doi. 10.1002/qua.24464
- Publication type:
- Article
9
Fock space multireference coupled cluster theory: Study of shape resonance.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1690, doi. 10.1002/qua.24387
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- Article
10
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties.
- Published in:
- International Journal of Quantum Chemistry, 2013, v. 113, n. 12, p. 1676, doi. 10.1002/qua.24375
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- Publication type:
- Article