Works matching IS 1432881X AND DT 2007 AND VI 118 AND IP 2
Results: 17
Theoretical study on structures and stability of triplet SiC<sub>3</sub>O isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 383, doi. 10.1007/s00214-007-0281-y
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The solvation dynamics of Na<sup>+</sup> and K<sup>+</sup> ions in liquid methanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 417, doi. 10.1007/s00214-007-0286-6
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Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 407, doi. 10.1007/s00214-007-0279-5
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Can semi-empirical models describe HCl dissociation in water?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 425, doi. 10.1007/s00214-007-0280-z
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On the electronegativity nonlocality paradox.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 371, doi. 10.1007/s00214-007-0277-7
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Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 443, doi. 10.1007/s00214-007-0283-9
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Density functional theoretical study of A series of pentazolide compounds A<sub>n</sub>(N<sub>5</sub>)<sub>6-n</sub><sup>q</sup> (A = B, Al, Si, P, and S; n = 1–3; q = +1, 0, −1, −2, and −3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 399, doi. 10.1007/s00214-007-0269-7
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Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 437, doi. 10.1007/s00214-007-0326-2
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Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 281, doi. 10.1007/s00214-006-0232-z
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A barrier-free molecular radical-molecule reaction: $${^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}$$.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 295, doi. 10.1007/s00214-007-0249-y
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Theoretical study on the mechanism of OH + HCNO reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 337, doi. 10.1007/s00214-007-0262-1
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Cationic dye dimers: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 305, doi. 10.1007/s00214-007-0261-2
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On the kinetic mechanism of reactions of hydroxyl radical with CHF<sub>2</sub>CH<sub>3 − n </sub>F<sub> n </sub> (n = 1–3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 315, doi. 10.1007/s00214-007-0260-3
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Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 325, doi. 10.1007/s00214-007-0263-0
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A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 347, doi. 10.1007/s00214-007-0265-y
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A study of influence of temperature and N, N-acyl protected keto ylides structure on their predominant transformations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 363, doi. 10.1007/s00214-007-0266-x
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DFT studies of the phosphinidene derivative HPNaF and its insertion reaction with R–H(R=F, OH, NH<sub>2</sub>, CH<sub>3</sub>).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 357, doi. 10.1007/s00214-007-0268-8
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