Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 6
Results: 8
Influence of collision energy on the dynamics of the reaction H (S) + NH (XΣ) → N (S) + H (XΣ) by the state-to-state quantum mechanical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1489-2
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Isaiah Shavitt: Computational chemistry pioneer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1488-3
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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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Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1483-8
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Finite-temperature full configuration interaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1487-4
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The influence of the adjacent hydrogen bond on the hydroxylation processes mediated by cytochrome P450 side-chain cleavage enzyme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1485-6
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A Hirshfeld interpretation of the charge, spin distribution and polarity of the dipole moment of the open shell $$ \left( {^{3} \Sigma^{ - } } \right) $$ phosphorus halides: PF and PCl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1486-5
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- Article
Dispersion-corrected DFT study of methano and ethano bridged Wilcox torsion balances.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 6, p. 1, doi. 10.1007/s00214-014-1490-9
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- Article