Found: 11
Select item for more details and to access through your institution.
On the basis set superposition error in supermolecular calculations of interaction-induced electric properties: many-body components.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 127, doi. 10.1007/s00214-008-0492-x
- By:
- Publication type:
- Article
Circular dichroism of some high-symmetry chiral molecules: B3LYP and SAOP calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 145, doi. 10.1007/s00214-008-0494-8
- By:
- Publication type:
- Article
Computational study of the ground state properties of iodine and polyiodide ions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 119, doi. 10.1007/s00214-008-0491-y
- By:
- Publication type:
- Article
On the relation between the non-adiabatic vibrational reduced mass and the electric dipole moment gradient of a diatomic molecule.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 137, doi. 10.1007/s00214-008-0493-9
- By:
- Publication type:
- Article
A theoretical study on photodissociation of the A state of the H<sub>2</sub>S<sup>+</sup> ion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 189, doi. 10.1007/s00214-008-0498-4
- By:
- Publication type:
- Article
A quantum mechanics study on the reaction mechanism of chalcone formation from p-coumaroyl-CoA and malonyl-CoA catalyzed by chalcone synthase.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 157, doi. 10.1007/s00214-008-0495-7
- By:
- Publication type:
- Article
Density functional study of the influence of C5 cytosine substitution in base pairs with guanine.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 179, doi. 10.1007/s00214-008-0497-5
- By:
- Publication type:
- Article
A multi-reference coupled-cluster study on the potential energy surface of N<sub>2</sub> including ground and excited states: spin projections and wavefunction overlaps.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 197, doi. 10.1007/s00214-008-0499-3
- By:
- Publication type:
- Article
Theoretical mechanistic study on the radical-molecule reaction of CH<sub>2</sub>Br/CHBrCl with NO<sub>2</sub>.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 207, doi. 10.1007/s00214-008-0500-1
- By:
- Publication type:
- Article
Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 217, doi. 10.1007/s00214-008-0501-0
- By:
- Publication type:
- Article
A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 122, n. 3/4, p. 167, doi. 10.1007/s00214-008-0496-6
- By:
- Publication type:
- Article