Works matching IS 1432881X AND DT 2017 AND VI 136 AND IP 12
Results: 8
One- and multiconfigurational study of excited states of He atom in a small impenetrable cavity.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2168-x
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The HSAB principle from a finite-temperature grand-canonical perspective.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2167-y
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Theoretical exploration of gas-phase conformers of proton-bound non-covalent heterodimers of guanine and cytosine rare tautomers: structures and energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2165-0
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Revealing strong interactions with the reduced density gradient: a benchmark for covalent, ionic and charge-shift bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2169-9
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Toward a quantitative evaluation of the strength of CpM··· η -borate interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2164-1
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The formation of formaldehyde via the carbon monoxide hydrogenation catalyzed by the HSbF superacid.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2170-3
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Reversible adsorption/desorption of the formaldehyde molecule on transition metal doped graphene by controlling the external electric field: first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2166-z
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Impact of substitution and self-aggregation on photoelectric and charge transfer characteristics in JD21 analogues.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2017, v. 136, n. 12, p. 1, doi. 10.1007/s00214-017-2150-7
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