Solvent effects in four‐component relativistic electronic structure theory based on the reference interaction‐site model
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DOI: 10.1002/jcc.27009
Abstract: A combined method of the Dirac–Hartree–Fock (DHF) method and the reference interaction‐site model (RISM) theory is reported; this is the initial implementation of the coupling of the four‐component relativistic electronic structure theory and an integral… read more here.
Keywords: theory; site model; structure; reference interaction ... See more keywords
Spin-Orbit Coupling Calculation Combined with the Reference Interaction Site Model Self-Consistent Field Explicitly Including Constrained Spatial Electron Density Distribution.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00580
Abstract: Studying the radiative and non-radiative decay processes of molecules in a solution is an important issue in the design of organic and functional molecules. Theoretical approaches have great potential for revealing this decay process through… read more here.
Keywords: site model; orbit coupling; spin orbit; reference interaction ... See more keywords
New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)
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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