Works matching IS 1432881X AND DT 2015 AND VI 134 AND IP 6
Results: 8
Embedding quantum systems with a non-conserved probability in classical environments.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1679-6
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Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1678-7
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Theoretical study of dibenzyl disulfide adsorption on Cu7 cluster as a first approximation to sulfur-induced copper corrosion process.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1677-8
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Choosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1676-9
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Optoelectronic property analysis of MCrO4 (M = Ba, Sr) with a response to visible light irradiation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1675-x
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Insight into the catalytic activity for a series of synthesized and newly designed phosphonium-based ionic liquids on the fixation of carbon dioxide.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1673-z
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Unconventional bond functions for quantum chemical calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1670-2
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Non-covalent attraction of B2N(−,0) and repulsion of B2N(+) in the BnNn ring: a quantum rotatory due to an external field.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 6, p. 1, doi. 10.1007/s00214-015-1668-9
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