Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 1
Results: 15
An integrating strategy of AMBER force field parameters for the photoinduced copper nucleases.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1603-5
- By:
- Publication type:
- Article
Non-parametrized functionals with empirical dispersion corrections: A happy match?
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1602-6
- By:
- Publication type:
- Article
Theoretical and kinetic study of reaction C2H + C3H6 on the C5H7 potential energy surface.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1599-x
- By:
- Publication type:
- Article
Confined two-electron systems: excited singlet and triplet S states.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1598-y
- By:
- Publication type:
- Article
Computational investigation on the catalytic activity of Rh6 and Rh4Ru2 clusters towards methanol activation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1597-z
- By:
- Publication type:
- Article
Utilization of electron‐deficient thiadiazole derivatives as π-spacer for the red shifting of absorption maxima of diarylamine-fluorene based dyes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1596-0
- By:
- Publication type:
- Article
Can 2-pyrone derivative act as an effective π-linker for dye-sensitized solar cells: a theoretical study?
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1595-1
- By:
- Publication type:
- Article
A new isotherm for multilayer gas adsorption on heterogeneous solid surfaces.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1594-2
- By:
- Publication type:
- Article
A theoretical study of standard heat of formation of systems involving in the zinc reduction of silicon tetrachloride.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1593-3
- By:
- Publication type:
- Article
Semiclassical quantization of atomic systems through their normal form: the hydrogen atom.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1592-4
- By:
- Publication type:
- Article
Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1591-5
- By:
- Publication type:
- Article
AMOEBA force field parameterization of the azabenzenes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1590-6
- By:
- Publication type:
- Article
On the performance of range-separated hybrid in computations of dynamic quadratic polarizability of solution-phase organic molecules: a comparison to MP2(Full) calculation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1589-z
- By:
- Publication type:
- Article
Is the structure of hydroxide dihydrate OH−(H2O)2? An ab initio path integral molecular dynamics study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1587-1
- By:
- Publication type:
- Article
Thom H. Dunning, Jr.: Contributions to chemical theory and computing.
- Published in:
- 2015
- By:
- Publication type:
- Editorial