Works matching IS 1432881X AND DT 2009 AND VI 123 AND IP 1/2
Results: 18
Density functional methods in the study of oxygen transfer reactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 59, doi. 10.1007/s00214-009-0541-0
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- Article
Influence of the exchange–correlation potential on the description of the molecular mechanism of oxygen dissociation by Au nanoparticles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 119, doi. 10.1007/s00214-009-0540-1
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- Article
Influence of π-stacking on the N7 and O6 proton affinity of guanine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 105, doi. 10.1007/s00214-009-0542-z
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- Article
The vibrational auto-adjusting perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 41, doi. 10.1007/s00214-009-0535-y
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- Article
Long, multicenter bonding in π-[terthiophene] dimers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 137, doi. 10.1007/s00214-009-0543-y
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- Article
Oxidation states, atomic charges and orbital populations in transition metal complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 67, doi. 10.1007/s00214-009-0537-9
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- Article
Assessment of semiempirical methods for the photoisomerisation of a protonated Schiff base.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 145, doi. 10.1007/s00214-009-0546-8
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- Article
The role of amide ligands in the stabilization of Pd(II) tricoordinated complexes: is the Pd–NR<sub>2</sub> bond order single or higher?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 75, doi. 10.1007/s00214-009-0539-7
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- Article
A Bohmian total potential view to quantum effects. II: decay of temporarily trapped states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 51, doi. 10.1007/s00214-009-0548-6
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- Article
Excess charge delocalization in organic and biological molecules: some theoretical notions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 29, doi. 10.1007/s00214-009-0538-8
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- Article
Formation pathways of CH<sub>3</sub>SOH from CH<sub>3</sub>S(OH)CH<sub>3</sub> in the presence of O<sub>2</sub>: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 93, doi. 10.1007/s00214-009-0547-7
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- Article
Ion binding to polyelectrolytes: Monte Carlo simulations versus classical mean field theories.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 127, doi. 10.1007/s00214-009-0550-z
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- Article
Ab initio study of the singlet-triplet splitting in reduced polyoxometalates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 3, doi. 10.1007/s00214-009-0553-9
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- Article
Static and dynamic properties of anionic intermolecular aggregates: the I<sup>−</sup>–benzene–Ar<sub> n</sub> case.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 21, doi. 10.1007/s00214-009-0552-x
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The 65th birthday of Professor Santiago Olivella Nello.
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- 2009
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- Publication type:
- Editorial
Uniform linear chains of group 11 atoms: do they have a bias towards a Peierls distortion?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 85, doi. 10.1007/s00214-009-0536-x
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- Article
Solvation enthalpies of neutral solutes in water and octanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 11, doi. 10.1007/s00214-009-0534-z
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- Publication type:
- Article
Analysis of the basis set and correlation effects on the computation of molecular polarizabilities using molecular polarization maps.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 1/2, p. 113, doi. 10.1007/s00214-009-0554-8
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- Article