Keywords
Chemical shiftInterpretation (philosophy)Ab initioComputational chemistryChemistryPhysical chemistryComputer science
Affiliated Institutions
Related Publications
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...
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...
An implementation of RI–SCF on parallel computers
The resolution of the identity (RI) approximation to the Hartree–Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a descri...
<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...
Certification of Molecular Dynamics Trajectories with NMR Chemical Shifts
Molecular dynamics ensembles of proteins generated by different force fields (AMBER ff99, ff99SB, ff03) have been quantitatively assessed based on their back-calculated Cα, Cβ, ...
Publication Info
- Year
- 1990
- Type
- book-chapter
- Pages
- 165-262
- Citations
- 617
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
617
OpenAlex
Cite This
Werner Kutzelnigg,
Ulrich Fleischer,
Michael Schindler
(1990).
The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities.
NMR
, 165-262.
https://doi.org/10.1007/978-3-642-75932-1_3
Identifiers
- DOI
- 10.1007/978-3-642-75932-1_3