Works matching IS 1432881X AND DT 2006 AND VI 115 AND IP 2/3
Results: 13
A molecular dynamics investigation of the titration of a trivalent aqueous ion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 136, doi. 10.1007/s00214-005-0048-2
- By:
- Publication type:
- Article
Hyperfine interactions in aqueous solution of Cr<sup>3+</sup>: an ab initio molecular dynamics study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 190, doi. 10.1007/s00214-005-0052-6
- By:
- Publication type:
- Article
Quantum versus classical electron transfer energy as reaction coordinate for the aqueous Ru<sup>2+</sup>/Ru<sup>3+</sup> redox reaction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 113, doi. 10.1007/s00214-005-0058-0
- By:
- Publication type:
- Article
Ab initio quantum mechanical charge field (QMCF) molecular dynamics: a QM/MM – MD procedure for accurate simulations of ions and complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 77, doi. 10.1007/s00214-005-0049-1
- By:
- Publication type:
- Article
Study of interactions of various ionic species with solvents toward the design of receptors.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 127, doi. 10.1007/s00214-005-0057-1
- By:
- Publication type:
- Article
Hydration Structure and Dynamic Properties of the Square Planar Pt(II) Aquaion Compared to the Pd(II) Case.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 196, doi. 10.1007/s00214-005-0059-z
- By:
- Publication type:
- Article
Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 161, doi. 10.1007/s00214-005-0055-3
- By:
- Publication type:
- Article
Electronic structure, statistical mechanical simulations, and EXAFS spectroscopy of aqueous potassium.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 86, doi. 10.1007/s00214-005-0054-4
- By:
- Publication type:
- Article
First and Second Hydration Shell of Ni<sup>2+</sup> Studied by Molecular Dynamics Simulations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 170, doi. 10.1007/s00214-005-0050-8
- By:
- Publication type:
- Article
Actinide Chemistry in Solution, Quantum Chemical Methods and Models.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 145, doi. 10.1007/s00214-005-0051-7
- By:
- Publication type:
- Article
A Theoretical Study of the Hydration of Li<sup>+</sup> by Monte Carlo Simulations with Refined Ab Initio Based Model Potentials.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 177, doi. 10.1007/s00214-005-0053-5
- By:
- Publication type:
- Article
Theoretical chemistry of metal and single ions in solutions.
- Published in:
- 2006
- By:
- Publication type:
- Editorial
The Arrangement of First- and Second-shell Water Molecules Around Metal Ions: Effects of Charge and Size.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 2/3, p. 100, doi. 10.1007/s00214-005-0056-2
- By:
- Publication type:
- Article