Works matching IS 1432881X AND DT 2012 AND VI 131 AND IP 5
Results: 14
Ab initio parametrized polarizable force field for rutile-type SnO.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1216-9
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- Article
Core correlating basis functions for elements 31-118.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1217-8
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- Article
Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1214-y
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- Article
Tuning of the anion-π interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1219-6
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- Article
Effects of mutations on the absorption spectra of copper proteins: a QM/MM study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1221-z
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- Article
DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pK assignment and UV-vis spectroscopy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1218-7
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- Article
Methods of continuous translation of the origin of the current density revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1222-y
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- Article
The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1208-9
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- Article
Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1224-9
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- Article
A simple analysis of the influence of the solvent-induced electronic polarization on the N magnetic shielding of pyridine in water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1220-0
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- Article
Theoretical and experimental investigation on the near-infrared and UV-vis spectral regions of a newly synthesized triarylamine electrochromic system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1225-8
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- Article
Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations.
- Published in:
- 2012
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- Publication type:
- Letter
Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1228-5
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- Publication type:
- Article
Electronic spectra of EuF studied by a four-component relativistic configuration interaction method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 5, p. 1, doi. 10.1007/s00214-012-1230-y
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- Publication type:
- Article