Works matching IS 01928651 AND DT 2007 AND VI 28 AND IP 1
Results: 38
Pair interaction energy decomposition analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 222, doi. 10.1002/jcc.20496
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Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 109, doi. 10.1002/jcc.20465
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QTAIM n-center delocalization indices as descriptors of aromaticity in mono and poly heterocycles.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 127, doi. 10.1002/jcc.20468
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Chemical fragments in real space: Definitions, properties, and energetic decompositions.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 161, doi. 10.1002/jcc.20469
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What I like about Hückel theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 25, doi. 10.1002/jcc.20470
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Electronic structure of CO—An exercise in modern chemical bonding theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 117, doi. 10.1002/jcc.20477
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A survey of recent developments in ab initio valence bond theory.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 137, doi. 10.1002/jcc.20478
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A valence bond study of the dioxygen molecule.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 185, doi. 10.1002/jcc.20490
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Aromaticity in linear polyacenes: Generalized population analysis and molecular quantum similarity approach.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 152, doi. 10.1002/jcc.20491
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Valence and extra-valence orbitals in main group and transition metal bonding.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 198, doi. 10.1002/jcc.20492
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In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 62, doi. 10.1002/jcc.20493
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Bond order and valence indices: A personal account.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 204, doi. 10.1002/jcc.20494
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The Lewis legacy: The chemical bond—A territory and heartland of chemistry.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 51, doi. 10.1002/jcc.20517
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Comprehensive analysis of chemical bonding in boron clusters.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 251, doi. 10.1002/jcc.20518
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Diffuse functions in natural bond orbital analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 269, doi. 10.1002/jcc.20519
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Chemical bonding: From Lewis to atoms in molecules.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 4, doi. 10.1002/jcc.20528
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Valence bond theory for chemical dynamics.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 73, doi. 10.1002/jcc.20529
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Unicorns in the world of chemical bonding models.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 15, doi. 10.1002/jcc.20543
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Gilbert N. Lewis and the chemical bond: The electron pair and the octet rule from 1916 to the present day.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 87, doi. 10.1002/jcc.20545
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Foreword.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 1, doi. 10.1002/jcc.20544
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Bond electron pair: Its relevance and analysis from the quantum chemistry point of view.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 35, doi. 10.1002/jcc.20546
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Working tools for theoretical chemistry: Polanyi, eyring, and debates over the “semiempirical method”.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 98, doi. 10.1002/jcc.20527
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Covalent versus ionic bonding in alkalimetal fluoride oligomers.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 238, doi. 10.1002/jcc.20547
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Electronic structure and bonding studies on triple-decker sandwich complexes with a P<sub>6</sub> middle ring.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 310, doi. 10.1002/jcc.20521
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The origin of the two-electron/four-centers C&bond;C bond in π-TCNE<sub>2</sub><sup>2</sup><sup>-</sup> dimers: Electrostatic or dispersion?
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 326, doi. 10.1002/jcc.20525
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Atom–atom partitioning of total (super)molecular energy: The hidden terms of classical force fields.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 292, doi. 10.1002/jcc.20530
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The existence of secondary orbital interactions.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 344, doi. 10.1002/jcc.20532
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σ and π contributions to the induced magnetic field: Indicators for the mobility of electrons in molecules.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 302, doi. 10.1002/jcc.20548
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Towards design of the smallest planar tetracoordinate carbon and boron systems.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 335, doi. 10.1002/jcc.20552
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Recent advances in planar tetracoordinate carbon chemistry.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 362, doi. 10.1002/jcc.20515
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Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 276, doi. 10.1002/jcc.20520
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How resonance assists hydrogen bonding interactions: An energy decomposition analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 455, doi. 10.1002/jcc.20523
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Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 373, doi. 10.1002/jcc.20524
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Maximum probability domains from Quantum Monte Carlo calculations.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 442, doi. 10.1002/jcc.20526
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Toward a physical understanding of electron-sharing two-center bonds. I. General aspects.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 411, doi. 10.1002/jcc.20531
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Electronic reorganization: Origin of sigma trans promotion effect.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 423, doi. 10.1002/jcc.20551
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Why does electron sharing lead to covalent bonding? A variational analysis.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 391, doi. 10.1002/jcc.20553
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The role of radial nodes of atomic orbitals for chemical bonding and the periodic table.
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- Journal of Computational Chemistry, 2007, v. 28, n. 1, p. 320, doi. 10.1002/jcc.20522
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