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Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline

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Structural Chemistry Aims and scope Submit manuscript

Abstract

In the current review of the journal Structural Chemistry, the contents of the issues 1–3 for the calendar year 2012 are related to thermochemistry. A brief thermochemical commentary is added to the summary of each article.

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Abbreviations

1D:

One-dimensional

3D:

Three-dimensional

AESR:

All-electron scalar relativistic

ANFIS:

Adaptive Neuro-Fuzzy Inference System

COSMO:

Conductor-like Screening Model

DFT:

Density functional theory

DTG:

Differential thermogravimetry

EA:

Electron affinity

GED:

Gas electron diffraction

HOMA:

Harmonic Oscillator Model of Aromaticity

HOMHED:

Harmonic Oscillator Model of Heterocyclic Electron Delocalization

IC50 :

Concentration required to inhibit the activity by 50 %

MD:

Molecular dynamics

MP:

Møller–Plesset

NBO:

Natural Bond Orbital

NICS:

Nucleus Independent Chemical Shift

QM/MM:

Quantum mechanical/molecular mechanical

ONIOM:

Our own N-layered integrated molecular orbital and molecular mechanics

QSAR:

Quantitative structure–activity relationship

QSPR:

Quantitative structure–property relationship

QTAIM:

Quantum theory of atoms in molecules

RBF NN:

Radial Basis Function Neural Network

SMILES:

Simplified Molecular Input Entry Line System

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Acknowledgments

One of the authors (M.P.S.) gratefully acknowledges the Slovenian Research Agency (ARRS) for the financial support of the present study within the research program: P1-0045 Inorganic Chemistry and Technology.

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Authors and Affiliations

  1. Department of Inorganic Chemistry and Technology, Jožef Stefan Institute, Jamova 39, 1000, Ljubljana, Slovenia

    Maja Ponikvar-Svet

  2. American Journal Experts, Durham, NC, 27707, USA

    Diana N. Zeiger

  3. Union County College, 1033 Springfield Avenue, Cranford, NJ, 07016, USA

    Loryn R. Keating

  4. Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD, 21250, USA

    Joel F. Liebman

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  1. Maja Ponikvar-Svet
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  2. Diana N. Zeiger
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  3. Loryn R. Keating
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  4. Joel F. Liebman
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Correspondence to Maja Ponikvar-Svet or Joel F. Liebman.

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Ponikvar-Svet, M., Zeiger, D.N., Keating, L.R. et al. Interplay of thermochemistry and Structural Chemistry, the journal (volume 23, 2012, issues 1–3) and the discipline. Struct Chem 23, 2019–2037 (2012). https://doi.org/10.1007/s11224-012-0141-9

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  • DOI: https://doi.org/10.1007/s11224-012-0141-9

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