Works matching IS 1432881X AND DT 2010 AND VI 127 AND IP 5/6
Results: 32
Transition metal oxide clusters with character of oxygen-centered radical: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 449, doi. 10.1007/s00214-010-0732-8
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Theoretical study of spin-orbit coupling and kinetics in spin-forbidden reaction between Ta(NH) and NO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 507, doi. 10.1007/s00214-010-0739-1
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How do phosphoramides compete with phosphine oxides in lanthanide complexation? Structural, electronic and energy aspects at ab initio and DFT levels.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 539, doi. 10.1007/s00214-010-0743-5
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Theoretical study on the role of cooperative solvent molecules in the neutral hydrolysis of ketene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 493, doi. 10.1007/s00214-010-0738-2
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A theoretical investigation on the spectroscopic properties and photosensitizing capability of 5, 10, 15, 20-tetraphenylsapphyrin and 5, 10, 15, 20-tetraphenyl-26,28-diheterosapphyrins with two O, S, or Se Atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 475, doi. 10.1007/s00214-010-0735-5
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Molecular dynamics study of formamidine decomposition in gas and solution phases via free energy curves from ab initio interaction potentials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 671, doi. 10.1007/s00214-010-0774-y
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Structure and stability of Al-Fe-Zr-Ce cluster: density functional study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 651, doi. 10.1007/s00214-010-0768-9
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Chemical functionalization of pyridine-like and porphyrin-like nitrogen-doped carbon (CN) nanotubes with transition metal (TM) atoms: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 727, doi. 10.1007/s00214-010-0784-9
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An investigation of the lowest reaction pathway of propene + BCl decomposition in chemical vapor deposition process.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 519, doi. 10.1007/s00214-010-0742-6
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Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 561, doi. 10.1007/s00214-010-0747-1
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Theoretical studies of the reactions of Cl atoms with CFCHOCHF ( n = 1, 2, 3).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 551, doi. 10.1007/s00214-010-0746-2
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Theoretical investigations of the charge transfer properties of anthracene derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 587, doi. 10.1007/s00214-010-0752-4
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Theoretical study on the chemical fate of adducts formed through free radical addition reactions to carotenoids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 595, doi. 10.1007/s00214-010-0753-3
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Theoretical study of challenging properties of intramolecularly π-stacked oligo(dibenzofulvene) organic molecular semiconductors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 605, doi. 10.1007/s00214-010-0756-0
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Molecular dynamics simulation study of friction and diffusion of a tracer in a Lennard-Jones solvent.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 613, doi. 10.1007/s00214-010-0757-z
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Perfluorinated exohedral potassium-metallofullerene K···CF ( n = 20 or 60): partial interior and surface excess electron state.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 641, doi. 10.1007/s00214-010-0763-1
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Theoretical studies on the hydration of formic acid by ab initio and ABEEMσπ fluctuating charge model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 627, doi. 10.1007/s00214-010-0762-2
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Theoretical investigation into charge mobility in 4,4′-bis(1-naphthylphenylamino)biphenyl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 759, doi. 10.1007/s00214-010-0804-9
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Factors influencing the binding of a potassium cation to a polyethylene glycol type podand in liquid-liquid extraction-a molecular dynamics study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 681, doi. 10.1007/s00214-010-0778-7
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Modulation of the work function of silicon nanowire by chemical surface passivation: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 689, doi. 10.1007/s00214-010-0779-6
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Gas-phase enthalpies of formation, acidities, and strain energies of the [ m, n]polyprismanes ( m ≥ 2; n = 3-8; m × n ≤ 16): a CBS-Q//B3, G4MP2, and G4 theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 697, doi. 10.1007/s00214-010-0780-0
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The physical chemistry of [M(HO)(NO)] (M = Mn, Co, Ni, Cu, Zn) complexes: computational studies of their structure, energetics and the topological properties of the electron density.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 711, doi. 10.1007/s00214-010-0781-z
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Charge transport and luminescent properties of CFCu(py) and their relationships with cuprophilic interactions: a density functional theory investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 735, doi. 10.1007/s00214-010-0785-8
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On the enthalpy of formation of thiophene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 621, doi. 10.1007/s00214-010-0759-x
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Theoretical consideration of the anomalous temperature dependence of the surface tension of pure liquid gallium.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 443, doi. 10.1007/s00214-010-0731-9
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Electronic structures and spectroscopic properties of promising highly efficient red phosphorescent Os(II)(LR)(PH) complexes: a theoretical exploration.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 467, doi. 10.1007/s00214-010-0734-6
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Are pterins able to modulate oxidative stress?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 485, doi. 10.1007/s00214-010-0737-3
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TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 743, doi. 10.1007/s00214-010-0791-x
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The effects of the introduction of Al atom into monoclinic BiVO: a theoretical prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 751, doi. 10.1007/s00214-010-0796-5
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Overcoming systematic DFT errors for hydrocarbon reaction energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 429, doi. 10.1007/s00214-010-0818-3
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Computation of some thermodynamics, transport, structural properties, and new equation of state for fluid neon using a new intermolecular potential from molecular dynamics simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 573, doi. 10.1007/s00214-010-0751-5
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Computational study on the energies and structures of the [H, Si, N, C, S] isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 661, doi. 10.1007/s00214-010-0772-0
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