Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 4
Results: 14
Unimolecular and hydrolysis channels for the detachment of water from microsolvated alkaline earth dication (Mg, Ca, Sr, Ba) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1450-4
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The Wuppertal multireference configuration interaction (MRD-CI) program system.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1468-7
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The infrared spectra of CH compared with that of CH.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1454-0
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A computational study of the nonlinear optical properties of carbazole derivatives: theory refines experiment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1458-9
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Computational design of the magnetism-tunable oligobenzylic carbanion complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1460-2
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A Markov chain approach to simulate Atomic Layer Deposition chemistry and transport inside nanostructured substrates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1465-x
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Simulating Cl K-edge X-ray absorption spectroscopy in MCl (M = U, Np, Pu) complexes and UOCl using time-dependent density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1463-z
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Mechanism for the decomposition of 5-aza-2′-deoxycytidine: a theoretical study using Monte Carlo simulation plus local microhydration model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1462-0
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Molecular orbital interpretation of the metal-metal multiple bonding in coaxial dibenzene dimetal compounds of iron, manganese, and chromium.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1459-8
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Theoretical and computational investigation of meta-phenylene as ferromagnetic coupler in nitronyl nitroxide diradicals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1472-y
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Development of ABEEM σπ polarizable force field for oxidized adenine base pairs: investigation of the interaction and mutagenic mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1469-6
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Efficient evaluation of exchange integrals by means of Fourier transform of the 1/ r operator and its numerical quadrature.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1466-9
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A new methodology for dealing with time-dependent quantities in anharmonic molecules I: theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1461-1
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σ-σ and σ-π pnicogen bonds in complexes HXP:PCX, for X = F, Cl, OH, NC, CN, CCH, CH, and H.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 4, p. 1, doi. 10.1007/s00214-014-1464-y
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