Photocatalysts most often leverage long-lived triplet excited states to promote valuable reactivity in organic synthesis. Consequently, many potential photosensitizers remain unviable for catalytic applications because of the kinetic constraints of diffusion-controlled intermolecular electron transfer. Supramolecular...
S. Treacy, Aila V. Rothweiler, Cody Son Tran et al.· Journal of the American Chem...· 0 citations
We present a self-consistent field framework for finite embedded quantum-chemical clusters with constant potential boundary conditions. The coupling is realized through an energy-independent self-energy commonly employed in quantum-transport calculations within the wide-band approximation. Starting from the correspondi...
L. Hetzel, M. Head-Gordon, C. J. Stein· 0 citations
We summarize a recent symposium on density functional theory for electronic structure in chemical applications and honor a key contributor, Axel Becke. The theory of electronic structure is entirely quantum mechanical and, in its original wave function form, runs into mathematical and numerical problems due to high spa...
S. Nordholm, E. Baerends, Kieron Burke et al.· Journal of Chemical Physics· 1 citation
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
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
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
We use cookies to run the site and, with your consent, for analytics and to show ads.
See our Cookie Policy.
