Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
M Radoń - Physical Chemistry Chemical Physics, 2023 - pubs.rsc.org
Accurate prediction of energy differences between alternative spin states of transition metal
complexes is essential in computational (bio) inorganic chemistry—for example, in …
complexes is essential in computational (bio) inorganic chemistry—for example, in …
Machine Learning Prediction of the Experimental Transition Temperature of Fe (II) Spin-Crossover Complexes
Spin-crossover (SCO) complexes are materials that exhibit changes in the spin state in
response to external stimuli, with potential applications in molecular electronics. It is …
response to external stimuli, with potential applications in molecular electronics. It is …
Toward AI/ML-assisted discovery of transition metal complexes
H **, KM Merz Jr - 2024 - chemrxiv.org
Traditional computational methods for molecule design are based on first principles
calculation, which places a high demand on computing power. The increasingly powerful …
calculation, which places a high demand on computing power. The increasingly powerful …
[HTML][HTML] Chemically accurate singlet-triplet gaps of organic chromophores and linear acenes by the random phase approximation and σ-functionals
D Dhingra, A Shori, A Förster - The Journal of Chemical Physics, 2023 - pubs.aip.org
Predicting the energy differences between different spin-states is challenging for many
widely used ab initio electronic structure methods. We here assess the ability of the direct …
widely used ab initio electronic structure methods. We here assess the ability of the direct …
Automated prediction of ground state spin for transition metal complexes
Y Cho, R Laplaza, S Vela, C Corminboeuf - Digital Discovery, 2024 - pubs.rsc.org
Exploiting crystallographic data repositories for large-scale quantum chemical computations
requires the rapid and accurate extraction of the molecular structure, charge and spin from …
requires the rapid and accurate extraction of the molecular structure, charge and spin from …
Force-Activated Spin-Crossover in Fe2+ and Co2+ Transition Metal Mechanophores
Transition metal mechanophores exhibiting force-activated spin-crossover are attractive
design targets, yet large-scale discovery of them has not been pursued due in large part to …
design targets, yet large-scale discovery of them has not been pursued due in large part to …
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional
We conducted a study on the performance of the local hybrid exchange–correlation
functional PBE0r for a set of 95 experimentally characterized iron spin-crossover (SCO) …
functional PBE0r for a set of 95 experimentally characterized iron spin-crossover (SCO) …
Discovering Molecular Coordination Environment Trends for Selective Ion Binding to Molecular Complexes Using Machine Learning
The design of ion-selective materials with improved separation efficacy and efficiency is
paramount, as current technologies fail to meet real-world deployment challenges …
paramount, as current technologies fail to meet real-world deployment challenges …
[HTML][HTML] Spin state and magnetic coupling in polynuclear Ni (II) complexes from density functional theory: is there an optimal amount of Fock exchange?
N Manukovsky, G Kamieniarz, L Kronik - The Journal of Chemical …, 2023 - pubs.aip.org
Reliable prediction of the ground-state spin and magnetic coupling constants in transition-
metal complexes is a well-known challenge for density functional theory (DFT). One popular …
metal complexes is a well-known challenge for density functional theory (DFT). One popular …
Partial to total generation of 3d transition-metal complexes
The design of transition-metal complexes (TMCs) has drawn much attention over the years
because of their important applications as metallodrugs and functional materials. In this …
because of their important applications as metallodrugs and functional materials. In this …