First-principles calculations on the four phases of BaTiO<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1123, doi. 10.1002/jcc.22942
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 11
Results: 7
1
2
A theoretical investigation of the interaction between substituted carbonyl derivatives and water: Open or cyclic complexes?
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1131, doi. 10.1002/jcc.22943
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- Publication type:
- Article
3
Importance of electrostatic polarizability in calculating cysteine acidity constants and copper(I) binding energy of Bacillus subtilis CopZ.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1142, doi. 10.1002/jcc.22944
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- Publication type:
- Article
4
Conjugated circuits currents in hexabenzocoronene and its derivatives formed by joining proximal carbons.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1111, doi. 10.1002/jcc.22941
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- Publication type:
- Article
5
A density functional theory investigation on the mechanism and kinetics of dimethyl carbonate formation on Cu<sub>2</sub>O catalyst.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1101, doi. 10.1002/jcc.22939
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- Publication type:
- Article
6
A TDDFT investigation of bay substituted perylenediimides: Absorption and intersystem crossing.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1091, doi. 10.1002/jcc.22914
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- Publication type:
- Article
7
Formulation of a new and simple nonuniform size-modified poisson-boltzmann description.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 11, p. 1152, doi. 10.1002/jcc.22946
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- Publication type:
- Article