Keywords
PentagonFullereneChemical shiftComputational chemistryChemistryPhysical chemistryOrganic chemistry
Affiliated Institutions
Related Publications
Chemistry with ADF
Abstract We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integ...
Problematic Energy Differences between Cumulenes and Poly-ynes: Does This Point to a Systematic Improvement of Density Functional Theory?
Relative energetics of the C3H4 (allene (1) and propyne (2)), C5H4 (penta-1,2,3,4-tetraene (3) and penta-1,3-diyne (4)), and C7H4 (hepta-1,2,3,4,5,6-hexaene (5) and hepta-1,3,5-...
<i>De Novo</i> Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography
The crystal structure of form 4 of the drug 4-[4-(2-adamantylcarbamoyl)-5-tert-butyl-pyrazol-1-yl]benzoic acid is determined using a protocol for NMR powder crystallography at n...
Effects of electron correlation in the calculation of nuclear magnetic resonance chemical shifts
Using second-order many-body perturbation theory [MBPT(2)] and the gauge-including atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation...
Publication Info
- Year
- 1995
- Type
- article
- Volume
- 247
- Issue
- 1-2
- Pages
- 63-68
- Citations
- 104
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
104
OpenAlex
Cite This
Michæl Bühl,
Christoph van Wüllen
(1995).
Computational evidence for a new C84 isomer.
Chemical Physics Letters
, 247
(1-2)
, 63-68.
https://doi.org/10.1016/0009-2614(95)01193-6
Identifiers
- DOI
- 10.1016/0009-2614(95)01193-6