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 unique fold and lability of the [2Fe-2S] clusters of NEET proteins mediate their key functions in health and disease
NEET proteins comprise a new class of [2Fe-2S] cluster proteins. In human, three genes
encode for NEET proteins: cisd1 encodes mitoNEET (mNT), cisd2 encodes the Nutrient …
encode for NEET proteins: cisd1 encodes mitoNEET (mNT), cisd2 encodes the Nutrient …
Meeting the challenge of magnetic coupling in a triply-bridged chromium dimer: complementary broken-symmetry density functional theory and multireference density …
DA Pantazis - Journal of chemical theory and computation, 2019 - ACS Publications
Face-sharing octahedral dinuclear Cr (III) compounds with d3–d3 electronic configurations
represent nontrivial examples of electronic complexity, posing particular challenges for …
represent nontrivial examples of electronic complexity, posing particular challenges for …
Broadly Applicable Z‐ and Diastereoselective Ring‐Opening/Cross‐Metathesis Catalyzed by a Dithiolate Ru Complex
MJ Koh, RKM Khan, S Torker… - Angewandte …, 2014 - Wiley Online Library
A broadly applicable Ru‐catalyzed protocol for Z‐selective ring‐opening/cross‐metathesis
(ROCM) is disclosed. In addition to reactions relating to terminal alkenes of different sizes …
(ROCM) is disclosed. In addition to reactions relating to terminal alkenes of different sizes …
Electronic structure investigation and parametrization of biologically relevant iron–sulfur clusters
The application of classical molecular dynamics simulations to the study of metalloenzymes
has been hampered by the lack of suitable molecular mechanics force field parameters to …
has been hampered by the lack of suitable molecular mechanics force field parameters to …
Dynamical effects on the magnetic properties of dithiazolyl bistable materials
The magnetic properties of molecule-based magnets are commonly rationalized by
considering only a single nuclear configuration of the system under study (usually an X-ray …
considering only a single nuclear configuration of the system under study (usually an X-ray …
Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules
V Tripathy, AH Flood… - The Journal of Physical …, 2024 - ACS Publications
Accurate simulation of electronic excited states of large chromophores is often difficult due to
the computationally expensive nature of existing methods. Common approximations such as …
the computationally expensive nature of existing methods. Common approximations such as …
Magnetic interactions in the catalyst used by nature to split water: a DFT+ U multiscale study on the Mn4CaO5 core in photosystem II
An important approach in the design of new environmentally friendly materials is
represented by the study of analogous systems already existing in nature. In the search for …
represented by the study of analogous systems already existing in nature. In the search for …
Magnetic coupling constants and vibrational frequencies by extended broken symmetry approach with hybrid functionals
The description of the electronic structure and magnetic properties of multi-centers transition
metal complexes, especially of mixed-valence compounds, still represents a challenge for …
metal complexes, especially of mixed-valence compounds, still represents a challenge for …
Magnetostructural dynamics with the extended broken symmetry formalism: Antiferromagnetic [2Fe-2S] complexes
A general spin-projection framework is laid out which allows one to perform ab initio
molecular dynamics simulations of antiferromagnetically coupled spin dimers. The method …
molecular dynamics simulations of antiferromagnetically coupled spin dimers. The method …