Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00609
Abstract: Ab initio molecular dynamics (AIMD) and quantum mechanics/molecular mechanics (QM/MM) methods are powerful tools for studying proton solvation, transfer, and transport processes in various environments. However, due to the high computational cost of such methods,… read more here.
Keywords: theory; proton; using constrained; constrained density ... See more keywords
Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00673
Abstract: Chemical reactions, charge transfer reactions, and magnetic materials are notoriously difficult to describe within Kohn–Sham density functional theory, which is strictly a ground-state technique. However, over the last few decades, an approximate method known as… read more here.
Keywords: theory; potential based; functional theory; constrained density ... See more keywords