Computational discovery of transition-metal complexes: from high-throughput screening to machine learning
Transition-metal complexes are attractive targets for the design of catalysts and functional
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
materials. The behavior of the metal–organic bond, while very tunable for achieving target …
On the accuracy of density functional theory in transition metal chemistry
JN Harvey - Annual Reports Section" C"(Physical Chemistry), 2006 - pubs.rsc.org
Density Functional Theory has become very widely used to study the electronic structure
and related properties of transition metal complexes. Despite the many successes obtained …
and related properties of transition metal complexes. Despite the many successes obtained …
Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
Y Zhao, DG Truhlar - Journal of Chemical Theory and …, 2008 - ACS Publications
The hybrid meta density functionals M05-2X and M06-2X have been shown to provide broad
accuracy for main group chemistry. In the present article we make the functional form more …
accuracy for main group chemistry. In the present article we make the functional form more …
A new internally contracted multi-reference configuration interaction method
KR Shamasundar, G Knizia, HJ Werner - The Journal of chemical …, 2011 - pubs.aip.org
We present a new internally contracted multi-reference configuration interaction (MRCI)
method which, at the same time, efficiently handles large active orbital spaces, long …
method which, at the same time, efficiently handles large active orbital spaces, long …
Structure–activity relationships that identify metal–organic framework catalysts for methane activation
In this work, we leverage advances in computational screening based on periodic density
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
functional theory (DFT) to study a diverse set of experimentally derived metal–organic …
Performance of the OPBE exchange-correlation functional
M Swart, AW Ehlers, K Lammertsma* - Molecular Physics, 2004 - Taylor & Francis
In a recent evaluation of density functional theory (DFT) functionals OPBE, which combines
Handy's optimized exchange (OPTX) with the PBE correlation, was shown to correctly …
Handy's optimized exchange (OPTX) with the PBE correlation, was shown to correctly …
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 …
Quantum mechanically derived AMBER‐compatible heme parameters for various states of the cytochrome P450 catalytic cycle
K Shahrokh, A Orendt, GS Yost… - Journal of …, 2012 - Wiley Online Library
Molecular mechanics (MM) methods are computationally affordable tools for screening
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …
chemical libraries of novel compounds for sites of P450 metabolism. One challenge for MM …
Accurate spin-state energies for iron complexes
M Swart - Journal of chemical theory and computation, 2008 - ACS Publications
A critical assessment of the OPBE functional is made for its performance for the geometries
and spin-states of iron complexes. In particular, we have examined its performance for the …
and spin-states of iron complexes. In particular, we have examined its performance for the …
Cholesky Decomposition-Based Multiconfiguration Second-Order Perturbation Theory (CD-CASPT2): Application to the Spin-State Energetics of CoIII(diiminato)(NPh …
The electronic structure and low-lying electronic states of a CoIII (diiminato)(NPh) complex
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …
have been studied using multiconfigurational wave function theory (CASSCF/CASPT2). The …