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CH<sub>4</sub>–N<sub>2</sub>, NH<sub>3</sub>–N<sub>2</sub>, H<sub>2</sub>O–N<sub>2</sub> and HF–N<sub>2</sub> complexes: Ab initio studies and comparisons—transition to hydrogen bonding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 11, p. 1, doi. 10.1007/s00214-020-02678-w
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Ab initio studies of the van der Waals complex CH<sub>4</sub>-O<sub>2</sub>. CH···O and CX···O interactions in halomethane X<sub>n</sub>CH<sub>4−n</sub>-O<sub>2</sub> complexes (X = F, Cl; n = 1, 2, 3)
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 5, p. 1, doi. 10.1007/s00214-018-2250-z
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Trihalide cations MF, MCl and MBr, M = B, Al, Ga: pseudo Jahn-Teller coupling, electronic spectra and ionization potentials of MX.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1482-9
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Theoretical studies of sulfite – sulfur dioxide clusters, SO<sub>3</sub><sup>2−</sup>(SO<sub>2</sub>)<sub>n</sub>: structure and stability of S<sub>n</sub>O<sub>2</sub><sub>n</sub><sub>+1</sub> anions, n = 1–5.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 1018, doi. 10.1139/cjc-2013-0200
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Theoretical studies of sulfite - sulfur dioxide clusters, SO<sub>3</sub><sup>2−</sup>(SO<sub>2</sub>)<sub> n</sub>: structure and stability of S<sub> n</sub>O<sub>2</sub><sub> n</sub><sub>+1</sub> anions, n = 1-5.
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- Canadian Journal of Chemistry, 2013, v. 91, n. 10, p. 1018, doi. 10.1139/cjc-2013-0200
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- Article
Theoretical studies on clusters of carbonate with carbon dioxide, CO<sub>3</sub><sup>1-/2-</sup>(CO<sub>2</sub>) <sub>n</sub>, for n = 1-5 - Comparison of carbonate clusters with sulfate clusters.
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- Canadian Journal of Chemistry, 2012, v. 90, n. 5, p. 483, doi. 10.1139/v2012-019
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Reversible SO<sub>2</sub> Uptake by Tetraalkylammonium Halides: Energetics and Structural Aspects of Adduct Formation Between SO<sub>2</sub> and Halide Ions.
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- Zeitschrift für Anorganische und Allgemeine Chemie, 2012, v. 638, n. 5, p. 744, doi. 10.1002/zaac.201100476
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Theoretical studies on anionic clusters of sulfate anions and carbon dioxide, SO(CO), n = 1−4.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1110-5
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- Article
Theoretical studies on ClOO - electronic spectra, ionization potential, and electron affinity.
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- Canadian Journal of Physics, 2011, v. 89, n. 8, p. 891, doi. 10.1139/p11-076
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Density functional theory (DFT) calculations on the structures and stabilities of [C<sub>n</sub>O<sub>2n+1</sub>]<sup>2–</sup> and [C<sub>n</sub>O<sub>2n+1</sub>]X<sub>2</sub> polycarbonates containing chainlike (CO<sub>2</sub>)<sub>n</sub> units (n = 2–6; X = H or Li).
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- Canadian Journal of Chemistry, 2011, v. 89, n. 6, p. 671, doi. 10.1139/v11-039
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On the stabilization of the carbonate dianion by sulfur dioxide.
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- Canadian Journal of Chemistry, 2010, v. 88, n. 11, p. 1125, doi. 10.1139/V10-115
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Theoretical study of electric moments, polarizabilities, and fine and hyperfine coupling constants of the B<sup>3</sup>Π<sub>g</sub>, C<sup>3</sup>Π<sub>u</sub>, A′<sup>5</sup>Σ<sub>g</sub><sup>+</sup>, and C″<sup>5</sup>Π<sub>u</sub> states of N<sub>2</sub>
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- Canadian Journal of Physics, 2009, v. 87, n. 5, p. 589, doi. 10.1139/P09-011
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Ground and low-lying excited C<sub>2v</sub> states of FeO<sub>2</sub>—A challenge to computational methods.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 3, p. 549, doi. 10.1002/qua.21855
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Multireference configuration interaction studies of HCBr.
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- Canadian Journal of Physics, 2008, v. 86, n. 11, p. 1333, doi. 10.1139/P08-079
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Influence of diffuse and polarization functions on the second-order Møller–Plesset optimized dihedral angle of biphenyl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 109, n. 5, p. 274, doi. 10.1007/s00214-003-0429-3
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Trends in hyperfine coupling constants and electron-spin g factors for X \documentclass{article}\pagestyle{empty}\begin{document}$^{2}\Sigma^{+}_{(g,u)}$\end{document}.
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- International Journal of Quantum Chemistry, 2002, v. 90, n. 1, p. 472, doi. 10.1002/qua.996
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Spectroscopy of the C[sub 2] molecule: Valence and Rydberg states in the 7–10 eV region. An ab initio study.
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- Canadian Journal of Physics, 2001, v. 79, n. 2/3, p. 653, doi. 10.1139/p01-019
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Comparing electron-spin g-tensor results of first-row radicals with those of higher rows.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 1, p. 324, doi. 10.1002/(SICI)1097-461X(2000)77:1<324::AID-QUA31>3.0.CO;2-1
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The electron-spin magnetic moments ( g-factors) of C<sub>2</sub><sup>−</sup>, N<sub>2</sub><sup>−</sup>, O<sub>2</sub><sup>−</sup>, and F<sub>2</sub><sup>−</sup> and corresponding M<sup>+</sup>X<sub>2</sub><sup>−</sup> radicals (M=alkali metal)
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- International Journal of Quantum Chemistry, 2000, v. 76, n. 3, p. 447, doi. 10.1002/(SICI)1097-461X(2000)76:3<447::AID-QUA13>3.0.CO;2-N
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Electron-spin magnetic moments of the.
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 511, doi. 10.1002/(SICI)1097-461X(1997)63:2<511::AID-QUA20>3.0.CO;2-9
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All single excitations in multiconfigurational wave functions.
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- International Journal of Quantum Chemistry, 1971, v. 5, p. 165, doi. 10.1002/qua.560050821
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- Article