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Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 3–4) and the discipline

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Abstract

The contents of issues 3 and 4 for the calendar year 2014 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper.

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Abbreviations

AIM:

Atoms in molecules

DFT:

Density functional theory

EDA:

Energy decomposition analysis

EFG:

Electric field gradient

GIAO:

Gauge-independent atomic orbital

HF:

Hartree–Fock

IRC:

Intrinsic reaction coordinate

MD:

Molecular dynamics

MM:

Molecular mechanics

MP2:

Second-order Møller–Plesset perturbation

NBO:

Natural bond orbital

NT:

Nanotube

PES:

Potential energy surfaces

QSAR:

Quantitative structure–activity relationship

QSPR:

Quantitative structure–property relationship

QTAIM:

Quantum theory of atoms in molecules

RMP2:

Second-order restricted Møller–Plesset perturbation

TD-DFT:

Time-dependent density functional theory

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Acknowledgments

One of the authors (MPS) gratefully acknowledges the Slovenian Research Agency (ARRS grant P1-0045, Inorganic Chemistry and Technology) for the financial support.

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

    Diana N. Zeiger & Joel F. Liebman

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  1. Maja Ponikvar-Svet
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  2. Diana N. Zeiger
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  3. 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. & Liebman, J.F. Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 3–4) and the discipline. Struct Chem 26, 887–898 (2015). https://doi.org/10.1007/s11224-015-0584-x

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