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    JCC
    2007
    85views more  JCC 2007»
    Quantitative computer simulations of biomolecules: A snapshot
    14 years 19 days ago
    Quantitative computer simulations of biomolecules: A snapshot
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    : A recent workshop titled ‘‘Quantitative Computational Biophysics’’ at Florida State University provided an overview of the state of the art in quantitative modeling of bi...
    Wei Yang, Hugh Nymeyer, Huan-Xiang Zhou, Bernd A. ...
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    JCC
    2007
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    Electron correlation: The many-body problem at the heart of chemistry
    14 years 19 days ago
    Electron correlation: The many-body problem at the heart of chemistry
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    Abstract: The physical interactions among electrons and nuclei, responsible for the chemistry of atoms and molecules, is well described by quantum mechanics and chemistry is theref...
    David P. Tew, Wim Klopper, Trygve Helgaker
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    JCC
    2007
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    Pair interaction energy decomposition analysis
    14 years 19 days ago
    Pair interaction energy decomposition analysis
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    Dmitri G. Fedorov, Kazuo Kitaura
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    JCC
    2007
    74views more  JCC 2007»
    Towards design of the smallest planar tetracoordinate carbon and boron systems
    14 years 19 days ago
    Towards design of the smallest planar tetracoordinate carbon and boron systems
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    B. Sateesh, A. Srinivas Reddy, G. Narahari Sastry
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    JCC
    2007
    88views more  JCC 2007»
    Recent advances in planar tetracoordinate carbon chemistry
    14 years 19 days ago
    Recent advances in planar tetracoordinate carbon chemistry
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    : We summarize our contributions on the quest of new planar tetracoordinate carbon entities (new carbon molecules with exotic chemical structures and strange bonding schemes). We g...
    Gabriel Merino, Miguel A. Méndez-Rojas, Alb...
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    JCC
    2007
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    A survey of recent developments in ab initio valence bond theory
    14 years 19 days ago
    A survey of recent developments in ab initio valence bond theory
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    Abstract: Starting from the 1980s and onwards, Valence Bond theory has been enjoying renaissance that is characterized by the development of a growing number of ab initio methods, ...
    Philippe C. Hiberty, Sason Shaik
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    JCC
    2007
    162views more  JCC 2007»
    Bond electron pair: Its relevance and analysis from the quantum chemistry point of view
    14 years 19 days ago
    Bond electron pair: Its relevance and analysis from the quantum chemistry point of view
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    : This paper first comments on the surprisingly poor status that Quantum Chemistry has offered to the fantastic intuition of Lewis concerning the distribution of the electrons in ...
    Jean-Paul Malrieu, Nathalie Guihéry, Carmen...
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    JCC
    2007
    82views more  JCC 2007»
    Chemical bonding: From Lewis to atoms in molecules
    14 years 19 days ago
    Chemical bonding: From Lewis to atoms in molecules
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    R. F. W. Bader, J. Hernández-Trujillo, F. C...
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    JCC
    2007
    151views more  JCC 2007»
    New parallel algorithm for MP2 energy gradient calculations
    14 years 19 days ago
    New parallel algorithm for MP2 energy gradient calculations
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    Abstract: A new parallel algorithm has been developed for calculating the analytic energy derivatives of full accuracy second order Møller-Plesset perturbation theory (MP2). Its m...
    Kazuya Ishimura, Peter Pulay, Shigeru Nagase
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    JCC
    2007
    80views more  JCC 2007»
    In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts
    14 years 19 days ago
    In between worlds: G.N. Lewis, the shared pair bond and its multifarious contexts
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    : In this paper, I will look at the rather convoluted discovery process which gave birth to the concept of the shared electron pair bond as developed by G.N. Lewis, to be subsequen...
    Ana Simões
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