Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 1
Results: 13
The influence of the double-ring nanotubules diameter of B ( n = 14, 20, 24 and 32) on the electronic and structural properties due to lithium atom doping: quantum chemistry approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2184-x
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- Article
Novel nonequilibrium solvation theory for calculating the vertical ionization energies of alkali metal cations and DNA bases in aqueous.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2180-1
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Efficient cationic agents for exfoliating two-dimensional nickel oxide sheets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2175-y
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- Article
How reliable are Minnesota density functionals for modeling phosphorus-hydrogen NMR spin-spin coupling constants?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2182-z
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- Article
A theoretical study of monomeric polyglutamine chains from molecular dynamics simulations with explicit water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2172-1
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- Article
TiO nanotubes sensitized with CdSe quantum dots.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2185-9
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- Article
Estimation of empirically fitted parameters for calculating p K values of thiols in a fast and reliable way.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2179-7
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- Article
Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2177-9
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- Article
Mechanisms and stereoselectivities of phosphine-catalyzed domino reaction of α-benzyl allenoate with 5-phenylmethylene thiazolone: a computational investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2174-z
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- Article
Porous silicene and silicon graphenylene-like surfaces: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2188-6
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Correction to: NO oxidation catalyzed by Ir-based nanoclusters: the role of alloying on the catalytic activity.
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- 2018
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- Publication type:
- Erratum
Assessment of basis sets for density functional theory-based calculations of core-electron spectroscopies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2181-0
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- Article
DFT and TD-DFT calculations of the electronic structures and photophysical properties of newly designed pyrene-core arylamine derivatives as hole-transporting materials for perovskite solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 1, p. 1, doi. 10.1007/s00214-017-2183-y
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- Article