A molecular dynamics study of the effects of fast molecular motions on solid-state NMR parameters

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

Toward the Quantum Chemical Calculation of NMR Chemical Shifts of Proteins. 2. Level of Theory, Basis Set, and Solvents Model Dependence

(2012) Andrea Frank et al.   Journal of Chemical Theory and Computation

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

Multinuclear Magnetic Resonance Crystallographic Structure Refinement and Cross-Validation Using Experimental and Computed Electric Field Gradients: Application to Na2Al2B2O7

(2012) Frédéric A. Perras et al.   Journal of Physical Chemistry C

Variable-Temperature 17O NMR Studies Allow Quantitative Evaluation of Molecular Dynamics in Organic Solids

(2012) Xianqi Kong et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Packing Interactions in Hydrated and Anhydrous Forms of the Antibiotic Ciprofloxacin: a Solid-State NMR, X-ray Diffraction, and Computer Simulation Study

(2011) Luís Mafra et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Investigation of the Interface in Silica-Encapsulated Liposomes by Combining Solid State NMR and First Principles Calculations

(2011) Nicolas Folliet et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Time Averaging of NMR Chemical Shifts in the MLF Peptide in the Solid State

(2010) Itzam De Gortari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Elucidation of Structure and Dynamics in Solid Octafluoronaphthalene from Combined NMR, Diffraction, And Molecular Dynamics Studies

(2010) Andrew J. Ilott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Complete 1H resonance assignment of β-maltose from 1H–1H DQ-SQ CRAMPS and 1H (DQ-DUMBO)–13C SQ refocused INEPT 2D solid-state NMR spectra and first principles GIPAW calculations

(2010) Amy L. Webber et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

51V NMR parameters of VOCl3: static and dynamic density functional study from the gas phase to the bulk

(2010) Ragnar Bjornsson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of NMR chemical shifts in organic solids: Accounting for motional effects

(2009) Jean-Nicolas Dumez 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

Computational Analysis of Solvent Effects in NMR Spectroscopy

(2009) Martin Dračínský et al.   Journal of Chemical Theory and Computation

Structure of the Alanine Hydration Shell as Probed by NMR Chemical Shifts and Indirect Spin−Spin Coupling

(2009) Martin Dračínský et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Solid-State 17O NMR Spectroscopy of Hydrous Magnesium Silicates: Evidence for Proton Dynamics

(2009) John M. Griffin et al.   Journal of Physical Chemistry C

Accurate charge density of α-glycine by the maximum entropy method

(2008) Jeanette Netzel et al.   CRYSTENGCOMM

13C shielding tensors of crystalline amino acids and peptides: Theoretical predictions based on periodic structure models

(2008) Anmin Zheng et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY