Author

M. Head-Gordon

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Preprint Aug 2026

Efficient, precise DFT calculations of NMR shieldings: Revisiting the finite field approach

Absolute nuclear magnetic shielding constants and relative chemical shifts are second-derivative response properties that underpin the interpretation of Nuclear Magnetic Resonance (NMR) spectra and provide critical insights into the structural and electronic environments of diverse chemical systems. However, their accu...

Xiao Liu, K. Nanda, Jiashu Liang et al. · 0 citations

Open access Sep 2026

Using energy decomposition analysis from correlated wavefunction theory to characterize a range of hydrogen, halogen, and tetrel bonds: the relative importance of electrostatics, charge-transfer and polarization.

Second-order Møller-Plesset theory (MP2) is the simplest wavefunction-based treatment of electron correlation and is a good compromise between accuracy and efficiency for evaluating the strength of many non-covalent intermolecular interactions. It has also been improved in accuracy and robustness by regularized methods...

Heng-Yuan Shen, Zhen-Ling Wang, Kevin Ikeda et al. · Physical Chemistry, Chemical... · 0 citations

Aug 2026

Molecular Approaches to the Mechanism of CO2 Reduction to Methanol by Cobalt Phthalocyanine.

The electrochemical reduction of CO2 has received significant scientific interest over the past two decades as a key step in the synthesis of CO2 into combustible fuels. Cobalt phthalocyanine (CoPc) adsorbed on carbon nanotubes has risen as a rare electrocatalyst that reduces CO2 beyond two electrons, specifically to m...

Emile E. DeLuca, Cheolwoo Park, Pooja Basera et al. · Journal of the American Chem... · 0 citations