Works matching IS 1432881X AND DT 2009 AND VI 124 AND IP 3/4
Results: 14
How critical fluctuations influence adsorption properties of a van der Waals fluid onto a spherical colloidal particle.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 279, doi. 10.1007/s00214-009-0609-x
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Structure–activity relationship of nitrosating agents in the nitrosation reactions of ammonia: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 261, doi. 10.1007/s00214-009-0606-0
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The electronegativity scale of Allred and Rochow: revisited.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 295, doi. 10.1007/s00214-009-0610-4
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Theoretical investigation of chemosensor for fluoride anion based on amidophthalimide derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 225, doi. 10.1007/s00214-009-0603-3
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Energetic of molecular interface at metal-organic heterojunction: the case of thiophenethiolate chemisorbed on Au(111).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 217, doi. 10.1007/s00214-009-0602-4
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Ab initio excited states calculations of Kr, probing semi-empirical modelling.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 169, doi. 10.1007/s00214-009-0595-z
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A theoretical study about the structural, electronic and spectroscopic properties of the ground and singlet excited states of curcuminoidic core.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 235, doi. 10.1007/s00214-009-0604-2
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A multiconfigurational perturbation theory study of the electronic structure and EPR g values of an oxomolybdenum enzyme model complex.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 251, doi. 10.1007/s00214-009-0605-1
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First-principles determination of molecular conformations of indolizidine (−)-235B′ in solution.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 269, doi. 10.1007/s00214-009-0607-z
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Hypervalent molecules, sulfuranes, and persulfuranes: review and studies related to the recent synthesis of the first persulfurane with all substituents carbon-linked.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 151, doi. 10.1007/s00214-009-0621-1
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DFT studies of pressure effects on structural and vibrational properties of crystalline octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 179, doi. 10.1007/s00214-009-0596-y
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A theoretical study of diborenes HLB=BLH for L=CO, NH<sub>3</sub>, OH<sub>2</sub>, PH<sub>3</sub>, SH<sub>2</sub>, ClH: structures, energies, and spin–spin coupling constants.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 187, doi. 10.1007/s00214-009-0599-8
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A potential energy surface survey of OB<sub>6</sub>: global minima and isomerization stability.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 161, doi. 10.1007/s00214-009-0593-1
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Benchmark calculations on models of the phosphoryl transfer reaction catalyzed by protein kinase A.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 197, doi. 10.1007/s00214-009-0600-6
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