Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 8
Results: 12
On the nature of halogen bonded complexes between carbonyl bases and chlorotrifluoromethane.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1706-7
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- Publication type:
- Article
Novel orthogonalization and biorthogonalization algorithms: Towards multistate multiconfiguration perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1703-x
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- Article
Development of an AMOEBA water model using GEM distributed multipoles.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1702-y
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- Article
Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1701-z
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- Article
Theoretical study on binding models of copper nucleases containing pyridyl groups to DNA.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1700-0
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- Article
Direct dynamics study on hydrogen abstraction reaction of morpholine with hydroxyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1699-2
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- Article
Decomposition reaction rate of BCl3–CH4–H2 in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1698-3
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- Article
Part and whole in wavefunction/DFT embedding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1697-4
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- Article
Superhalogen properties of CoOn (n ≥ 3) species revealed by density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1696-5
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- Publication type:
- Article
Exploring the metastability and the pathways for polyanionic isomerization in the dianions and trianions of doubly- and triply-deprotonated benzene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1695-6
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- Publication type:
- Article
Allylation of active methylene compounds with cyclic Baylis–Hillman alcohols: a DFT study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 8, p. 1, doi. 10.1007/s00214-015-1694-7
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- Article
Preface to the ESPA-2014 special issue.
- Published in:
- 2015
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- Publication type:
- Editorial