Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01093
Abstract: The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,… read more here.
Keywords: quintet; correlation; functional approximations; orbital functional ... See more keywords
Assessing the Accuracy of Density Functional Approximations for Predicting Hydrolysis Reaction Kinetics.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.3c00176
Abstract: Hydrolysis reactions are ubiquitous in biological, environmental, and industrial chemistry. Density functional theory (DFT) is commonly employed to study the kinetics and reaction mechanisms of hydrolysis processes. Here, we present a new data set, Barrier… read more here.
Keywords: reaction; chemistry; functional approximations; hydrolysis ... See more keywords
Comparative Study of Nonhybrid Density Functional Approximations for the Prediction of 3d Transition Metal Thermochemistry.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00809
Abstract: The utility of several nonhybrid density functional approximations (DFAs) is considered for the prediction of gas phase enthalpies of formation for a large set of 3d transition metal-containing molecules. Nonhybrid DFAs can model thermochemical values… read more here.
Keywords: density functional; transition; transition metal; nonhybrid density ... See more keywords
New density-functional approximations and beyond: general discussion.
Sign Up to like & getrecommendations! Published in 2020 at "Faraday discussions"
DOI: 10.1039/d0fd90023k
Abstract: Jan Gerit Brandenburg, Kieron Burke, Antonio Cancio, Jannis Erhard, Emmanuel Fromager, Abhisek Ghosal, Nikitas Gidopoulos, Paola GoriGiorgi, Trygve Helgaker, Ben Hourahine, Christoph R. Jacob, Derk Kooi, Neepa Maitra, Manasi R. Mulay, Katarzyna Pernal, Aurora Pribram-Jones,… read more here.
Keywords: general discussion; density functional; new density; functional approximations ... See more keywords
Performance of various density-functional approximations for cohesive properties of 64 bulk solids
Sign Up to like & getrecommendations! Published in 2018 at "New Journal of Physics"
DOI: 10.1088/1367-2630/aac7f0
Abstract: Accurate and careful benchmarking of different density-functional approximations (DFAs) represents an important source of information for understanding DFAs and how to improve them. In this work we have studied the lattice constants, cohesive energies, and… read more here.
Keywords: performance various; functional approximations; density functional; cohesive properties ... See more keywords