Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Do diradicals behave like radicals?
This review sets out to understand the reactivity of diradicals and how that may differ from
monoradicals. In the first part of the review, we delineate the electronic structure of a …
monoradicals. In the first part of the review, we delineate the electronic structure of a …
Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
F Neese - Coordination Chemistry Reviews, 2009 - Elsevier
This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …
to the calculation of molecular properties of inorganic compounds. After introducing some …
The radical character of the acenes: A density matrix renormalization group study
J Hachmann, JJ Dorando, M Avilés… - The Journal of chemical …, 2007 - pubs.aip.org
We present a detailed investigation of the acene series using high-level wave function
theory. Our ab initio density matrix renormalization group algorithm has enabled us to carry …
theory. Our ab initio density matrix renormalization group algorithm has enabled us to carry …
Benchmarking quantum chemistry methods for spin-state energetics of iron complexes against quantitative experimental data
M Radoń - Physical Chemistry Chemical Physics, 2019 - pubs.rsc.org
The accuracy of relative spin-state energetics predicted by selected quantum chemistry
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
methods: coupled cluster theory at the CCSD (T) level, multiconfigurational perturbation …
Characterizing unpaired electrons from the one-particle density matrix
M Head-Gordon - Chemical physics letters, 2003 - Elsevier
A new definition of the unpaired electrons in a molecule is proposed, which derives from the
one-particle reduced density matrix. It yields lower estimates of the number of radical …
one-particle reduced density matrix. It yields lower estimates of the number of radical …
The multiradical character of one‐and two‐dimensional graphene nanoribbons
F Plasser, H Pašalić, MH Gerzabek… - Angewandte Chemie …, 2013 - Wiley Online Library
Since the first experimental realizations of graphene nanoribbons,[1] graphene nanodevices
[2] have attracted enormous attention in the quest for future nanoscale technologies …
[2] have attracted enormous attention in the quest for future nanoscale technologies …
[图书][B] Graphene science handbook, six-volume set
Graphene is the strongest material ever studied and can be an efficient substitute for silicon.
This six-volume handbook focuses on fabrication methods, nanostructure and atomic …
This six-volume handbook focuses on fabrication methods, nanostructure and atomic …
Electronic structure of strongly correlated systems: recent developments in multiconfiguration pair-density functional theory and multiconfiguration nonclassical-energy …
Strong electron correlation plays an important role in transition-metal and heavy-metal
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
chemistry, magnetic molecules, bond breaking, biradicals, excited states, and many …
Improving band gap prediction in density functional theory from molecules to solids
A novel nonempirical scaling correction method is developed to tackle the challenge of band
gap prediction in density functional theory. For finite systems the scaling correction largely …
gap prediction in density functional theory. For finite systems the scaling correction largely …