Works matching IS 1432881X AND DT 2009 AND VI 122 AND IP 5/6
Results: 10
Fluorinated derivatives of mer-Alq3: energy decomposition analysis, optical properties, and charge transfer study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 275, doi. 10.1007/s00214-009-0506-3
- By:
- Publication type:
- Article
Docking and molecular dynamics studies on the stereoselectivity in the enzymatic synthesis of carbohydrates.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 283, doi. 10.1007/s00214-009-0507-2
- By:
- Publication type:
- Article
Activation enthalpies of pericyclic reactions: the performances of some recently proposed functionals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 257, doi. 10.1007/s00214-008-0503-y
- By:
- Publication type:
- Article
Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 297, doi. 10.1007/s00214-009-0509-0
- By:
- Publication type:
- Article
Vibrational contributions to static linear and nonlinear optical coefficients: from two-level to two-band systems.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 313, doi. 10.1007/s00214-009-0516-1
- By:
- Publication type:
- Article
Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 325, doi. 10.1007/s00214-009-0517-0
- By:
- Publication type:
- Article
Cis– trans isomerization and spin multiplicity dependences on the static first hyperpolarizability for the two-alkali-metal-doped saddle[4]pyrrole compounds.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 305, doi. 10.1007/s00214-009-0511-6
- By:
- Publication type:
- Article
Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW<sub>11</sub>O<sub>39</sub>(ReNC<sub>6</sub>H<sub>5</sub>)]<sup> n−</sup> ( n = 2–4).
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 265, doi. 10.1007/s00214-009-0505-4
- By:
- Publication type:
- Article
Theoretical conformational study of six-membered cyclic allyl epoxides.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 245, doi. 10.1007/s00214-009-0508-1
- By:
- Publication type:
- Article
Stochastic theory of direct simulation Monte Carlo method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 5/6, p. 227, doi. 10.1007/s00214-009-0533-0
- By:
- Publication type:
- Article