Works matching IS 1432881X AND DT 2008 AND VI 120 AND IP 1-3
Results: 26
Calculating molecular vibrational spectra beyond the harmonic approximation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 23, doi. 10.1007/s00214-007-0292-8
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- Article
Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH<sub>4</sub> and OsH<sub>4</sub>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 85, doi. 10.1007/s00214-007-0302-x
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- Article
Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 281, doi. 10.1007/s00214-007-0308-4
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- Article
A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 5, doi. 10.1007/s00214-007-0307-5
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- Article
Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 177, doi. 10.1007/s00214-007-0312-8
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- Article
An ab initio molecular dynamics study on the dissociative recombination reaction of HD<sub>2</sub>O<sup>+</sup> + e<sup>−</sup>.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 191, doi. 10.1007/s00214-007-0314-6
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- Article
Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H<sub>2</sub>BH<sub>2</sub>BH<sub>2</sub>, H<sub>2</sub>CO and the isomerization HNO → NOH
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 295, doi. 10.1007/s00214-007-0313-7
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- Article
Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 263, doi. 10.1007/s00214-007-0301-y
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- Article
Improved wood–kirkwood detonation chemical kinetics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 37, doi. 10.1007/s00214-007-0303-9
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- Article
Quantum chemical prediction of the <sup>13</sup>C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 95, doi. 10.1007/s00214-007-0291-9
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- Article
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 215, doi. 10.1007/s00214-007-0310-x
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- Article
A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 185, doi. 10.1007/s00214-007-0295-5
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- Article
Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 79, doi. 10.1007/s00214-007-0296-4
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- Article
Towards a special-purpose computer for Hartree–Fock computations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 133, doi. 10.1007/s00214-007-0306-6
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- Article
Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H<sub>2</sub>O)<sub>15</sub> and (H<sub>2</sub>O)<sub>20</sub> clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 307, doi. 10.1007/s00214-007-0300-z
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- Article
Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 273, doi. 10.1007/s00214-007-0299-1
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- Article
Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 167, doi. 10.1007/s00214-007-0293-7
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- Article
The strength of the σ-, π- and δ-bonds in Re<sub>2</sub>Cl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 313, doi. 10.1007/s00214-007-0294-6
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- Article
Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 45, doi. 10.1007/s00214-007-0305-7
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- Publication type:
- Article
Ab initio molecular orbital study of the insertion of H<sub>2</sub> into POSS compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 155, doi. 10.1007/s00214-007-0304-8
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- Article
Application of renormalized coupled-cluster methods to potential function of water.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 59, doi. 10.1007/s00214-007-0297-3
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- Article
Mark S. Gordon.
- Published in:
- 2008
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- Publication type:
- Editorial
A theoretical study of the reaction of Ti<sup>+</sup> with propane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 243, doi. 10.1007/s00214-007-0315-5
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- Article
Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 119, doi. 10.1007/s00214-007-0309-3
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- Article
Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 107, doi. 10.1007/s00214-007-0311-9
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- Article
Spectral-product methods for electronic structure calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 120, n. 1-3, p. 199, doi. 10.1007/s00214-007-0322-6
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- Publication type:
- Article