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Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1302-z
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Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1299-3
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- Article
First-principles study of structure and stability in Si-C-O-based materials.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1308-6
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Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1305-9
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A model-integrated computing approach to nanomaterials simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1315-7
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- Article
Repulsion integrals involving Slater-type functions and Yukawa potential.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1304-x
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Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1303-y
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Electronic structure analysis of small gold clusters Au ( m ≤ 16) by density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1300-1
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- Article
Ice growth from supercooled aqueous solutions of reactive oxygen species.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1309-5
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- Article
Br dissociation in water clusters: the catalytic role of water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1313-9
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- Article
A simple DFT-based diagnostic for nondynamical correlation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1291-y
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- Article
Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 1, p. 1, doi. 10.1007/s00214-012-1301-0
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