Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 12
Results: 13
PNOF5 calculations based on the "thermodynamic fragment energy method": CnH2n+2 (n = 1, 10) and (FH)n (n = 1, 8) as test cases.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1756-x
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Negative solvatochromism of push–pull biphenyl compounds: a theoretical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1754-z
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Virtual eyes for technology and cultural heritage: towards computational strategy for new and old indigo-based dyes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1753-0
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Theoretical studies of traditional and halogen-shared halogen bonds: the doped all-metal aromatic clusters MAl3− (M = Si, Ge, Sn, Pb) as halogen bond acceptors.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1752-1
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Local random phase approximation with projected oscillator orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1751-2
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Helical molecular redox actuators with pancake bonds?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1750-3
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Quantum dynamics of a plasmonic metamolecule with a time-dependent driving.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1749-9
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The exchange coupling between the valence electrons of the fullerene cage and the electrons of the N atoms in N@C60-1,3.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1747-y
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A second-order multi-reference quasiparticle-based perturbation theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1746-z
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Validation of a computational protocol to simulate near IR phosphorescence spectra for Ru(II) and Ir(III) metal complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1737-0
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Aggregation of photosensitizers: the role of dispersion and solvation on dimer formation energetics.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1732-5
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Photoactivatable platinum(II) compounds: in search of novel anticancer drugs.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1724-5
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Theoretical study on excited-state proton transfer via hydrogen-bonded ethanol (EtOH) wire for 7AI in the gas phase.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 12, p. 1, doi. 10.1007/s00214-015-1723-6
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