Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 10
Results: 10
Constructing soft-conjugated materials from small molecules to polymers: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2343-8
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A first-principles study of half-Heusler intermetallic compound MgAgAs with 2D-TiC/2D-Mo<sub>2</sub>TiC composite material.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2337-6
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The subtlety of resolving orbital angular momenta in calculating Hubbard U parameters in the density functional tight-binding theory and its delicacy is illustrated by the calculated magnetic properties of carbon clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2334-9
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Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2333-x
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Insight into chemical bonding of the transition metal-doped cluster Ge<sub>2</sub>M (M = Sc-Zn) series using NBO and NRT theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2326-9
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Practical approach for beryllium atomic clusters: TD-DFT potential energy surfaces from equilibrium to dissociation for excited states of 2s → 2p.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2324-y
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DFT and TD-DFT design of small π-conjugated molecules with narrow band gap and high efficiency for organic solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2321-1
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Unveiling the effects of doping small nickel clusters with a sulfur impurity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2320-2
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DFT and canonical ensemble investigations of gasoline additives at the gas phase: ETBE, MTBE, DIPE, ethanol and methanol.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2319-8
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Structures and stability of adsorbed methanol on TiO<sub>2</sub>(110) surface studied by ab initio thermodynamics and kinetic Monte Carlo simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 10, p. 1, doi. 10.1007/s00214-018-2318-9
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