Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the discipline

Ponikvar‐Svet, Maja; Zeiger, Diana N.; Liebman, Joel F.

doi:10.1007/s11224-015-0663-z

Cited by 13 publications

(1 citation statement)

References 133 publications

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“…Therefore, the structure of this review remains the same as that of its predecessors, and it follows the same conventions as the reviews for 2000 [2], 2001 [3], 2002 [4], 2003 [5], 2004 [6], 2005 [7], 2006 [8], 2007 [9], 2008 [10], 2009 [11], 2010 [12], 2011 (issues 1-3) [13], 2011 (issues 4-6) [14], 2012 (issues 1-3) [15], 2012 (issues 4-6) [16], 2013 (issues 1-2) [17], 2013 (issues 3-4) [18], 2013 (issues 5-6) [19], 2014 (issues 1-2) [20], 2014 (issues 3-4) [21], and 2014 (issues 5-6) [22]. All data for inorganic compounds with otherwise unreferenced enthalpies of formation are assumed from the ''Wagman compendium'' [23], and corresponding unreferenced enthalpies of formation of organic compounds are assumed from the ''Pedley compendium'' [24].…”

Section: Introductionmentioning

confidence: 99%

Interplay of thermochemistry and Structural Chemistry, the journal (Volume 26, 2015, Issues 1–2) and the discipline

2016

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The contents of issues 1 and 2 of Structural Chemistry from the calendar year 2015 are summarized in the present review. A brief thermochemical commentary and possible guidelines for future research are added to the summary of each paper. Abbreviations AdNDP Adaptive natural density partitioning AIM Atoms in molecules BNNT Boron nitride nanotube CBS Complete basis set DFT Density functional theory HF Hartree-Fock GIAO Gauge-independent atomic orbital HOMO Highest occupied molecular orbital LMO-EDA Localized molecular orbital energy decomposition analysis LUMO Lowest unoccupied molecular orbital MD Molecular dynamics MP2 Second-order Møller-Plesset perturbation NBO Natural bond orbital NMR Nuclear magnetic resonance NT Nanotube ONIOM Our own N-layered integrated molecular orbital and molecular mechanics PCM Polarized continuum model QM/MM Quantum mechanics molecular mechanics QSAR Quantitative structure activity relationship QTAIM Quantum theory of atoms in molecules SAC-CI Symmetry-adapted cluster configuration interaction SAPT Symmetry-adapted perturbation theory SW Stone-Wales TD Time-dependent

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