Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 2
Results: 15
QM/MM study on the catalytic mechanism of cyclohexane-1,2-dione hydrolase (CDH).
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1442-9
- By:
- Publication type:
- Article
Assessment of the global and range-separated hybrids for computing the dynamic second-order hyperpolarizability of solution-phase organic molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1439-4
- By:
- Publication type:
- Article
Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1426-9
- By:
- Publication type:
- Article
Correlation consistent, Douglas-Kroll-Hess relativistic basis sets for the 5 p and 6 p elements.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1434-9
- By:
- Publication type:
- Article
Exploring CO dissociation on Fe nanoparticles by density functional theory-based methods: Fe as a case study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1430-0
- By:
- Publication type:
- Article
Accurate first principles calculations on chlorine fluoride ClF and its ions ClF.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1436-7
- By:
- Publication type:
- Article
Comparison of multireference configuration interaction potential energy surfaces for H + O → HO: the effect of internal contraction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1429-6
- By:
- Publication type:
- Article
Stacking of the mutagenic DNA base analog 5-bromouracil.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1431-z
- By:
- Publication type:
- Article
What makes differences between intra- and inter-molecular charge transfer excitations in conjugated long-chained polyene? EOM-CCSD and LC-BOP study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1438-5
- By:
- Publication type:
- Article
Accurate ab initio potential energy curves and spectroscopic properties of the four lowest singlet states of C.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1425-x
- By:
- Publication type:
- Article
The nature of the SO bond of chlorinated sulfur-oxygen compounds.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1443-8
- By:
- Publication type:
- Article
Effect of CVD diamond growth by doping with nitrogen.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1432-y
- By:
- Publication type:
- Article
Bonding in PFCl, PFCl, and PFCl: insight into isomerism and apicophilicity from ab initio calculations and the recoupled pair bonding model.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1428-7
- By:
- Publication type:
- Article
Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1437-6
- By:
- Publication type:
- Article
A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 2, p. 1, doi. 10.1007/s00214-013-1433-x
- By:
- Publication type:
- Article