Quantum mechanical continuum solvation models

J Tomasi, B Mennucci, R Cammi - Chemical reviews, 2005 - ACS Publications
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 …

The quantum-chemical calculation of NMR indirect spin–spin coupling constants

T Helgaker, M Jaszuński, M Pecul - Progress in Nuclear Magnetic …, 2008 - Elsevier
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 …

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 …

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 …

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 …

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 …

Weak Intermolecular CH···N Hydrogen Bonding: Determination of 13CH–15N Hydrogen-Bond Mediated J Couplings by Solid-State NMR Spectroscopy and First …

AL Webber, JR Yates, M Zilka, S Sturniolo… - The Journal of …, 2019 - ACS Publications
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 …

A novel blue luminescent high-spin iron (III) complex with interlayer O–H⋯ Cl bridging: Synthesis, structure and spectroscopic studies

C Basu, S Chowdhury, R Banerjee, HS Evans… - Polyhedron, 2007 - Elsevier
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 …

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 …

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 …