Works matching IS 16102940 AND DT 2013 AND VI 19 AND IP 7
Results: 27
In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2779, doi. 10.1007/s00894-012-1637-3
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- Publication type:
- Article
Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2759, doi. 10.1007/s00894-012-1603-0
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- Publication type:
- Article
Summer talks in Santiago III - the Politzer Conference.
- Published in:
- 2013
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- Publication type:
- Editorial
Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2845, doi. 10.1007/s00894-012-1694-7
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- Publication type:
- Article
A molecular dynamics study on sI hydrogen hydrate.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2785, doi. 10.1007/s00894-012-1625-7
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- Publication type:
- Article
Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2879, doi. 10.1007/s00894-012-1727-2
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- Publication type:
- Article
Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2885, doi. 10.1007/s00894-012-1706-7
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- Publication type:
- Article
Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2821, doi. 10.1007/s00894-012-1663-1
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- Publication type:
- Article
Computational study on C−Hπ interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2855, doi. 10.1007/s00894-012-1729-0
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- Publication type:
- Article
ETS-NOCV description of σ-hole bonding.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2747, doi. 10.1007/s00894-012-1591-0
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- Publication type:
- Article
An intermediate level of approximation for computing the dual descriptor.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2811, doi. 10.1007/s00894-012-1599-5
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- Publication type:
- Article
Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2773, doi. 10.1007/s00894-012-1623-9
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- Publication type:
- Article
Description of local and global shape properties of protein helices.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2901, doi. 10.1007/s00894-013-1819-7
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- Publication type:
- Article
Assessing modern GGA functionals for solids.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2791, doi. 10.1007/s00894-012-1646-2
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- Publication type:
- Article
Relating normal vibrational modes to local vibrational modes: benzene and naphthalene.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2865, doi. 10.1007/s00894-012-1697-4
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- Publication type:
- Article
Is hyper-hardness more chemically relevant than expected?
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2893, doi. 10.1007/s00894-013-1778-z
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- Publication type:
- Article
The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2767, doi. 10.1007/s00894-012-1608-8
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- Publication type:
- Article
Theoretical description of the magnetic properties of μ-hydroxo bridged trinuclear copper(II) complexes.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2835, doi. 10.1007/s00894-012-1696-5
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- Publication type:
- Article
Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2913, doi. 10.1007/s00894-013-1822-z
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- Publication type:
- Article
On the exponential model for energy with respect to number of electrons.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2849, doi. 10.1007/s00894-012-1708-5
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- Publication type:
- Article
The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems.
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2825, doi. 10.1007/s00894-012-1693-8
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- Publication type:
- Article
Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2715, doi. 10.1007/s00894-012-1520-2
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- Publication type:
- Article
Trends in σ-hole strengths and interactions of FMX molecules (M = C, Si, Ge and X = F, Cl, Br, I).
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2739, doi. 10.1007/s00894-012-1571-4
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- Publication type:
- Article
Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies ... or a hype for materials scientists?
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- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2699, doi. 10.1007/s00894-012-1517-x
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- Publication type:
- Article
Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2797, doi. 10.1007/s00894-012-1638-2
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- Publication type:
- Article
Fine structure in the transition region: reaction force analyses of water-assisted proton transfers.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2689, doi. 10.1007/s00894-012-1475-3
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- Publication type:
- Article
Bis(heptalene) 'submarine' metal dimer sandwich compounds (CH)M (M = Ti, V, Cr, Mn, Fe, Co, Ni).
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 7, p. 2723, doi. 10.1007/s00894-012-1540-y
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- Publication type:
- Article