Works matching IS 1432881X AND DT 2012 AND VI 131 AND IP 2
Results: 32
Theoretical investigation for spectroscopic constants of ground-state alkaline-earth dimers with high accuracy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1117-y
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Behaviour of density functional theory for electric response properties at distorted geometries of molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1094-1
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Segmented contracted basis sets for atoms H through Xe: Sapporo-(DK)- nZP sets ( n = D, T, Q).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1124-z
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Intermolecular interactions in nitrogen-containing aromatic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1120-3
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Examining the impact of ancillary ligand basicity on copper(I)-ethylene binding interactions: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1105-2
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Comparative study on the Al-Al multiple bond in Na[Arx′AlAlArx′] and H[Arx′AlAlArx′] (Arx′ = CH-2, 6-(CH)).
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1116-z
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Structure-stability diagrams and stability-reactivity landscapes: a conceptual DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1089-y
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Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: a first-principles study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1115-0
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Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1111-4
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Theoretical study on reaction mechanism of sulfuric acid and ammonia and hydration of (NH)SO.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1103-4
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Molecular design and theoretical investigation on novel porphyrin derivatives for dye-sensitized solar cells.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1102-5
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Reactivity of HO and the Si-terminated surface of silicon carbide studied with ONIOM method.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1101-6
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Ruthenium(II) complexes with new large-surface ligands based on electron-accepting expanded pyridiniums: insights from density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1107-0
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Acetylene aggregates via cluster-building algorithm and molecular tailoring approach.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1095-0
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Chemical bonding in oblatonido ditantalaboranes and related compounds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1087-0
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Mayer's orthogonalization: relation to the Gram-Schmidt and Löwdin's symmetrical scheme.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1109-y
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Theoretical study for the CHOCFCFOCHO + Cl reaction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1119-9
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Force reversed method for locating transition states.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1118-x
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Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1125-y
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Halogen bonding and beyond: factors influencing the nature of CN-R and SiN-R complexes with F-Cl and Cl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1114-1
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Exploration of conformations and quantum chemical investigation of l-tyrosine dimers, anions, cations and zwitterions: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1093-2
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Use of quantum mechanics/molecular mechanics-based FEP method for calculating relative binding affinities of FBPase inhibitors for type-2 diabetes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1096-z
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Chemical bonding descriptors based on electron density inhomogeneity measure: a comparison with ELI-D.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1106-1
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A theoretical investigation on the effect of π-π stacking interaction on H isotropic chemical shielding in certain homo- and hetero-nuclear aromatic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1092-3
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Theoretical studies on anionic clusters of sulfate anions and carbon dioxide, SO(CO), n = 1−4.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1110-5
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Proton-bound homodimers involving second-row atoms.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1088-z
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Theoretical studies on the chemical decomposition of 5-aza-2′-deoxycytidine: DFT study and Monte Carlo simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1108-z
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Imperfect periodicity and systematic changes of some structural features along linear polymers: the case of rod-like boron/nitrogen nanostructures.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1097-y
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The bonding in hexagonal BaPtB and CeCoB type ternary metal borides.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1091-4
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Ab initio classical trajectory calculations of 1,3-cyclobutanedione radical cation dissociation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1126-x
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New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1130-1
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Theoretical reference values for the AE6 and BH6 test sets from explicitly correlated coupled-cluster theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2012, v. 131, n. 2, p. 1, doi. 10.1007/s00214-012-1112-3
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