Works matching IS 1432881X AND DT 2014 AND VI 133 AND IP 1
Results: 15
Theoretically describing the O magnetic shielding constant of biomolecular systems: uracil and 5-fluorouracil in water environment.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1424-y
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Modeling alumina atomic layer deposition reaction kinetics during the trimethylaluminum exposure.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1414-0
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A perspective on the localizability of Hartree-Fock orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1417-x
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Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1416-y
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Density-matrix functional theory of strongly correlated fermions on lattice models and minimal-basis Hamiltonians.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1422-0
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Stability of polar ZnO surfaces studied by pair potential method and local energy density method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1427-8
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Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1415-z
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How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1405-1
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Modern valence-bond description of aromatic annulene ions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1421-1
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Theoretical studies on the structures and electronic spectra of carbon chains CN ( n = 3-12).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1420-2
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The mechanism of the cycloaddition reaction of 1,3-dipole molecules with acetylene: an investigation with the unified reaction valley approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1423-z
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Improved accuracy benchmarks of small molecules using correlation consistent basis sets.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1407-z
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Intramolecular charge transfer and sensing mechanism for a colorimetric fluoride sensor based on 1,8-naphthalimide derivatives.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1411-3
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Density functional study on structures, stabilities, and electronic properties of size-selected PdSi ( n = 1-7 and q = 0, +1, −1) clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1418-9
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CFD modeling of the high-temperature HVPE growth of aluminum nitride layers on c-plane sapphire: from theoretical chemistry to process evaluation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1419-8
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