Works matching IS 1432881X AND DT 2011 AND VI 128 AND IP 2
Results: 14
On the efficient calculation of the quantum properties (dipolar moments) of the molecular heteroatomic (nitrogen) polycyclic aromatic hydrocarbons.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 223, doi. 10.1007/s00214-010-0835-2
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Theoretical investigation into optical and electronic properties of oligothiophene derivatives with phenyl ring as core or end-capped group in linear and V-shape.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 165, doi. 10.1007/s00214-010-0808-5
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Dual-level direct dynamics studies on the hydrogen abstraction reactions of fluorine atoms with CFCHX(X=F, Cl).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 183, doi. 10.1007/s00214-010-0813-8
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Charge transport and electronic properties of N-heteroquinones: quadruple weak hydrogen bonds and strong π-π stacking interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 257, doi. 10.1007/s00214-010-0841-4
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Direct ab initio MD study on the hydrogen abstraction reaction of triplet state acetone from methanol molecule.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 207, doi. 10.1007/s00214-010-0822-7
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Vibrational energy relaxation of small molecules and ions in liquids.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 147, doi. 10.1007/s00214-010-0834-3
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Theoretical study of one- and two-photon absorption properties of pyrene derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 265, doi. 10.1007/s00214-010-0842-3
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Theoretical study on the second-order nonlinear optical properties and reorganization energy of silafluorenes and spirobisilafluorenes derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 249, doi. 10.1007/s00214-010-0838-z
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Influence of temperature, pressure, nanotube's diameter and intertube distance on methane adsorption in homogeneous armchair open-ended SWCNT triangular arrays.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 231, doi. 10.1007/s00214-010-0836-1
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Theoretical prediction of ionization/oxidation potentials in conjugated polymers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 157, doi. 10.1007/s00214-010-0810-y
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Toward a fuzzy atom view within the context of the quantum theory of atoms in molecules: quasi-atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 175, doi. 10.1007/s00214-010-0811-x
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Theoretical studies on model reaction pathways of prostaglandin H isomerization to prostaglandin D/E.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 191, doi. 10.1007/s00214-010-0814-7
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Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 215, doi. 10.1007/s00214-010-0833-4
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Three-propeller-blade-shaped electride: remarkable alkali-metal-doped effect on the first hyperpolarizability.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 241, doi. 10.1007/s00214-010-0837-0
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