Quantum mechanical continuum solvation models
This review on continuum solvation models has been preceded in Chemical Reviews by
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
others addressing the same subject. They are due to Tomasi and Persico1 (published in …
The quantum-chemical calculation of NMR indirect spin–spin coupling constants
We present here a review of currently available methods for the calculation of indirect
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
nuclear spin–spin coupling constants, discussing some of the questions and difficulties …
Spin–spin coupling tensors as determined by experiment and computational chemistry
J Vaara, J Jokisaari, RE Wasylishen… - Progress in Nuclear …, 2002 - Elsevier
Our aim is to examine the recent experimental and theoretical research involving the nuclear
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
spin–spin coupling tensor, the indirect coupling mediated by the electronic structure, JMN …
Insights into biomolecular hydrogen bonds from hydrogen bond scalar couplings
S Grzesiek, F Cordier, V Jaravine, M Barfield - Progress in Nuclear …, 2004 - Elsevier
Despite their crucial role in the stabilization of biomolecular structures and their almost
ubiquitous involvement in biomolecular reactions, such as enzymatic cleavage or ligand …
ubiquitous involvement in biomolecular reactions, such as enzymatic cleavage or ligand …
15N NMR spectroscopy in structural analysis: an update (2001-2005)
R Marek, A Lycka, E Kolehmainen… - Current Organic …, 2007 - ingentaconnect.com
Since our previous review article (Curr. Org. Chem. 2002, 6, 35), significant improvements
and an array of 15N NMR applications in structural analysis have been published. This …
and an array of 15N NMR applications in structural analysis have been published. This …
Structural Dependencies of Interresidue Scalar Coupling h3JNC' and Donor 1H Chemical Shifts in the Hydrogen Bonding Regions of Proteins
M Barfield - Journal of the American Chemical Society, 2002 - ACS Publications
A study is presented of the structural dependencies for scalar J-coupling and the amide
donor 1H chemical shifts in the hydrogen bonding regions of proteins. An analysis of the …
donor 1H chemical shifts in the hydrogen bonding regions of proteins. An analysis of the …
Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First …
Weak hydrogen bonds are increasingly hypothesized to play key roles in a wide range of
chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic …
chemistry from catalysis to gelation to polymer structure. Here, 15N/13C spin-echo magic …
A novel blue luminescent high-spin iron (III) complex with interlayer O–H⋯ Cl bridging: Synthesis, structure and spectroscopic studies
A blue luminescent high-spin (s= 5/2) iron (III) complex,[FeIII (HL1) 2] Cl (2), was synthesized
with the acyclic tridentate salicylaldehyde 2-pyridyl hydrazone ligand, H2L1 (1), and it can …
with the acyclic tridentate salicylaldehyde 2-pyridyl hydrazone ligand, H2L1 (1), and it can …
A DFT Study of the Interresidue Dependencies of Scalar J-Coupling and Magnetic Shielding in the Hydrogen-Bonding Regions of a DNA Triplex
M Barfield, AJ Dingley, J Feigon… - Journal of the American …, 2001 - ACS Publications
Scalar coupling constants and magnetic shieldings in the imino hydrogen-bonding region of
Hoogsteen− Watson− Crick T⊙ AT and C+⊙ G− C triplets have been calculated as a …
Hoogsteen− Watson− Crick T⊙ AT and C+⊙ G− C triplets have been calculated as a …
Review on DFT ab initio Calculations of Scalar Coupling Constants
I Alkorta, J Elguero - International Journal of Molecular Sciences, 2003 - mdpi.com
IJMS | Free Full-Text | Review on DFT and ab initio Calculations of Scalar Coupling Constants
Next Article in Journal / Special Issue Solvent Effects on Nuclear Magnetic Resonance 2 J(C,H …
Next Article in Journal / Special Issue Solvent Effects on Nuclear Magnetic Resonance 2 J(C,H …