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Interplay of thermochemistry and Structural Chemistry, the journal (volume 26, 2015, issues 3–4) and the discipline

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Abstract

The contents of issues 3 and 4 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.

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Abbreviations

2D:

Two dimensional

3D:

Three dimensional

AIM:

Atoms in molecules

AlPNT:

Aluminum phosphide nanotube

AlNNT:

Aluminum nitride nanotubes

BN:

Boron nitride

BNNT:

Boron nitride nanotubes

cSAR:

Charge of substituent active region

COSMO:

Conductor like screening model

DFT:

Density functional theory

DMSO:

Dimethyl sulfoxide

DOS:

Density of states

EDA:

Energy decomposition analysis

ELF:

Electron localization function

HOMO:

Highest occupied molecular orbital

IRC:

Intrinsic reaction coordinate

LUMO:

Lowest unoccupied molecular orbital

MD:

Molecular dynamics

MP2:

Second-order Møller–Plesset perturbation

MP4:

Fourth-order Møller–Plesset perturbation

NBO:

Natural bond orbital

NT:

Nanotube

ONIOM:

Our own n-layered integrated molecular orbital and molecular mechanics

PCM:

Polarized continuum model

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 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

    Joel F. Liebman

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  1. Maja Ponikvar-Svet
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  2. Joel F. Liebman
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Correspondence to Maja Ponikvar-Svet or Joel F. Liebman.

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Ponikvar-Svet, M., Liebman, J.F. Interplay of thermochemistry and Structural Chemistry, the journal (volume 26, 2015, issues 3–4) and the discipline. Struct Chem 27, 1869–1878 (2016). https://doi.org/10.1007/s11224-016-0855-1

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