Works matching IS 1432881X AND DT 2011 AND VI 130 AND IP 1
Results: 12
Theoretical investigation of one- and two-photon spectra of pyrazabole chromophores.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 37, doi. 10.1007/s00214-011-0956-2
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- Article
Avoiding gas-phase calculations in theoretical p K predictions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 1, doi. 10.1007/s00214-011-0945-5
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- Article
On the catalytic mechanism of Pt in the oxygen transport activation of NO by CO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 15, doi. 10.1007/s00214-011-0952-6
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Measuring electron sharing between atoms in first-principle simulations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 27, doi. 10.1007/s00214-011-0955-3
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- Article
Mechanism and kinetics of the hydroxyl and hydroperoxyl radical scavenging activity of N-acetylcysteine amide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 51, doi. 10.1007/s00214-011-0958-0
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- Article
A theoretical study on magnesium ion-selective two-photon fluorescent probe based on benzo [h] chromene derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 61, doi. 10.1007/s00214-011-0960-6
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Microscopic binding of butyrylcholinesterase with quinazolinimine derivatives and the structure-activity correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 69, doi. 10.1007/s00214-011-0965-1
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Spectroscopy and dissociation of I-Rg (Rg = Kr and Xe) van der Waals complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 95, doi. 10.1007/s00214-011-0978-9
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Assessing group-based cutoffs and the Ewald method for electrostatic interactions in clusters and in saturated, superheated, and supersaturated vapor phases of dipolar molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 83, doi. 10.1007/s00214-011-0973-1
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- Article
Structural and electronic properties of tungsten trioxides: from cluster to solid surface.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 103, doi. 10.1007/s00214-011-0996-7
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- Article
Theoretical study on the reactions of trimethylsilane with chlorine and bromine atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 1, p. 115, doi. 10.1007/s00214-011-0998-5
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Erratum to: Electric field effects on nuclear spin-spin coupling tensors and chiral discrimination via NMR spectroscopy.
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- 2011
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