From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures-Reference-Cited by-同舟云学术

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From small to medium and beyond: a pragmatic approach in predicting properties of Ne containing structures

Published:2013-10-28 Issue:5-6 Volume:112 Page:645-653
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Kupka Teobald,Stachów Michał,Nieradka Marzena,Radula-Janik Klaudia,Stobiński Leszek,Kaminský Jakub

Funder

Faculty of Chemistry, University of Opole

The Grant Agency of the Czech Republic

Academy of Sciences of the Czech Republic

Supercomputing and Networking Center ACK CYFRONET AGH in Krakow

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

http://www.tandfonline.com/doi/pdf/10.1080/00268976.2013.848301

Reference80 articles.

1. Perspective on density functional theory

2. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

3. Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein

4. Infrared Spectroscopy Study of the Adsorption of Carbonyl Compounds on Severely Outgassed Silica: Spectroscopic and Thermodynamic Results

5. Ammonia and water as probes for the surface reactivity of covalent solids: cristobalite and silicon carbide

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2. On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H 2 molecules;Journal of Molecular Graphics and Modelling;2015-11

3. Spin-orbit ZORA and four-component Dirac-Coulomb estimation of relativistic corrections to isotropic nuclear shieldings and chemical shifts of noble gas dimers;Journal of Computational Chemistry;2015-10-27

4. 3 He NMR studies on helium-pyrrole, helium-indole, and helium-carbazole systems: a new tool for following chemistry of heterocyclic compounds;Magnetic Resonance in Chemistry;2014-09-16

5. Sensitivity of Noble Gas NMR Parameters to the Heterocyclic Ring Proximity. Density Functional Theory Studies of Ne–Furan and Ar–Furan Complexes;Chemistry of Heterocyclic Compounds;2014-05-17

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