Works matching IS 1432881X AND DT 2007 AND VI 118 AND IP 5/6
Results: 16
A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr.
- Published in:
- 2007
- By:
- Publication type:
- Correction Notice
Quasirelativistic energy-consistent 5f-in-core pseudopotentials for divalent and tetravalent actinide elements.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 845, doi. 10.1007/s00214-007-0330-6
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- Publication type:
- Article
Description of functional groups by means of domain-restricted reduced density matrices.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 827, doi. 10.1007/s00214-007-0332-4
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- Publication type:
- Article
Autocatalytic reaction on low-dimensional substrates.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 855, doi. 10.1007/s00214-007-0323-5
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- Publication type:
- Article
Local hardness: a critical account.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 923, doi. 10.1007/s00214-007-0373-8
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- Publication type:
- Article
Theoretical investigation of the decomposition mechanisms of N-(2-chloroethyl)- N-nitrosourea.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 973, doi. 10.1007/s00214-007-0380-9
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- Publication type:
- Article
Comparison of algorithms for conical intersection optimisation using semiempirical methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 837, doi. 10.1007/s00214-007-0331-5
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- Publication type:
- Article
The 1-D hindered rotor approximation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 881, doi. 10.1007/s00214-007-0376-5
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- Publication type:
- Article
Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 959, doi. 10.1007/s00214-007-0379-2
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- Publication type:
- Article
Theoretical studies on the reaction of pentafulvenone with water in gas phase and aqueous solvent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 869, doi. 10.1007/s00214-007-0370-y
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- Publication type:
- Article
Direct and exchange contributions to inner and outer radii in many-electron atoms.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 931, doi. 10.1007/s00214-007-0371-x
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- Publication type:
- Article
Fragment interaction analysis based on local MP2.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 937, doi. 10.1007/s00214-007-0374-7
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- Publication type:
- Article
A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 915, doi. 10.1007/s00214-007-0372-9
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- Publication type:
- Article
Invariance of multipole polarisabilities of nuclear magnetic shielding within the approach of continuous transformation of the origin of the current density.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 863, doi. 10.1007/s00214-007-0359-6
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- Publication type:
- Article
Study of hydrogen-bonded clusters of 2-methoxyphenol–water.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 947, doi. 10.1007/s00214-007-0378-3
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- Publication type:
- Article
Geometry prediction of hafnocenes by quantum chemical methods.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 899, doi. 10.1007/s00214-007-0375-6
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- Publication type:
- Article