Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics
Published 2014 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Effects of Quantum Nuclear Delocalisation on NMR Parameters from Path Integral Molecular Dynamics
Authors
Keywords
-
Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 20, Issue 8, Pages 2201-2207
Publisher
Wiley
Online
2014-01-17
DOI
10.1002/chem.201303496
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters
- (2013) Martin Dračínský et al. CRYSTENGCOMM
- Resolution of Organic Polymorphic Crystals by Raman Spectroscopy
- (2013) Martin Dračínský et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Assessment of DFT functionals with NMR chemical shifts
- (2013) Robert Laskowski et al. PHYSICAL REVIEW B
- Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state
- (2012) Jiří Czernek et al. CHEMICAL PHYSICS LETTERS
- First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View
- (2012) Christian Bonhomme et al. CHEMICAL REVIEWS
- Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties
- (2012) Jiří Kessler et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Vibrational averaging of the chemical shift in crystalline α-glycine
- (2012) Martin Dračínský et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods
- (2011) Martin Dračínský et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Local Disorder in Hydrogen Storage Compounds: The Case of Lithium Amide/Imide
- (2010) Guillermo A. Ludueña et al. CHEMPHYSCHEM
- The chemical shift of deprotonated water dimer: Ab initio path integral simulation
- (2010) Motoyuki Shiga et al. JOURNAL OF CHEMICAL PHYSICS
- High-Resolution19F MAS NMR Spectroscopy: Structural Disorder and UnusualJCouplings in a Fluorinated Hydroxy-Silicate
- (2010) John M. Griffin et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Calculation of NMR chemical shifts in organic solids: Accounting for motional effects
- (2009) Jean-Nicolas Dumez et al. JOURNAL OF CHEMICAL PHYSICS
- Intermolecular shielding contributions studied by modeling the C13 chemical-shift tensors of organic single crystals with plane waves
- (2009) Jessica C. Johnston et al. JOURNAL OF CHEMICAL PHYSICS
- Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging
- (2009) Martin Dračínský et al. JOURNAL OF CHEMICAL PHYSICS
- On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy
- (2009) Alexander Witt et al. JOURNAL OF CHEMICAL PHYSICS
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExplorePublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More