A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in Water
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00582
Abstract: The isotropic hyperfine coupling constant (HFCC, Aiso) of a pH-sensitive spin probe in a solution, HMI (2,2,3,4,5,5-hexamethylimidazolidin-1-oxyl, C9H19N2O) in water, is computed using an ensemble of state-of-the-art computational techniques and is gauged against X-band continuous… read more here.
Keywords: isotropic hyperfine; solvation; theory; water ... See more keywords
Electronically Excited Solute Described by RISM Approach Coupled with Multireference Perturbation Theory: Vertical Excitation Energies of Bioimaging Probes.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b00599
Abstract: For theoretically studying molecules with fluorescence in the near-infrared region, high-accuracy determination of state energy level is required for meaningful analyses since the spectra of interest are of very narrow energy range. In particular, these… read more here.
Keywords: rism; perturbation theory; multireference perturbation; theory ... See more keywords
New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)
Sign Up to like & getrecommendations! Published in 2018 at "Bulletin of the Chemical Society of Japan"
DOI: 10.1246/bcsj.20180179
Abstract: Quantum mechanical (QM) calculations in solution is becoming a popular and useful tool in chemistry. We have developed a hybrid method between QM and reference interaction site model (RISM). To combine RISM with QM calculations,… read more here.
Keywords: method; rism; reference interaction; constrained spatial ... See more keywords
Understanding the Liquid States of Cyclic Hydrocarbons Containing N, O, and S Atoms via the 3D-RISM-KH Molecular Solvation Theory
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DOI: 10.3390/molecules27196563
Abstract: The 3D-reference interaction site model (3D-RISM) molecular solvation theory in combination with the Kovalenko–Hirata (KH) closure is extended to seven heterocyclic liquids to understand their liquid states and to test the performance of the theory… read more here.
Keywords: rism; rism molecular; molecular solvation; solvation ... See more keywords