Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 129, Issue 6
Results: 10
QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 781, doi. 10.1007/s00214-011-0935-7
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Electronic spectra of the linear cationic chains NCN ( n = 1-7): an ab initio study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 793, doi. 10.1007/s00214-011-0937-5
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An atomistic model for simulations of nilotinib and nilotinib/kinase binding.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 747, doi. 10.1007/s00214-011-0931-y
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Theoretical study on the reaction of hydrogen atoms with aniline.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 823, doi. 10.1007/s00214-011-0940-x
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Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 833, doi. 10.1007/s00214-011-0942-8
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Activation of carboplatin by chloride ions: a theoretical investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 757, doi. 10.1007/s00214-011-0933-9
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Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 803, doi. 10.1007/s00214-011-0938-4
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Computational study on the reaction of CHSCHCH with OH radical: mechanism and enthalpy of formation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 771, doi. 10.1007/s00214-011-0934-8
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DFT study of structure-properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 847, doi. 10.1007/s00214-011-0943-7
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Thermodynamic limit and size-consistent design.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 727, doi. 10.1007/s00214-011-0954-4
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