Arama Sonuçları - "density matrix"

Density-Functional Methods for Excited States

İçindekiler: “…From the Contents: Current status and recent developments in linear response TD-DFT -- Density matrix functional theory (DMFT) and linear response time-dependent DMFT (TD-DMFT) for excited states -- Ensemble DFT for strongly correlated molecules and excited states.…”
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Isaiah Shavitt A Memorial Festschrift from Theoretical Chemistry Accounts /

İçindekiler: “…-Comparison of one-dimensional and quasi-one-dimensional Hubbard models from the variational two-electron reduced-density-matrix method -- Steric and electrostatic effects on photoisomerization dynamics using QM/MM ab initio multiple spawning.…”
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Transition Metals in Coordination Environments Computational Chemistry and Catalysis Viewpoints /

İçindekiler: “…From the content: Review of the current status of knowledge in the field of recent achievements in computational modeling and their interplay with experiment -- Density matrix renormalization group (DMRG): An emerging method in bioinorganic chemistry -- Approaching magnetic interactions in oligonuclear transition metal clusters with density matrix renormalization group -- New strategies in modelling electronic structures and properties in actinides -- X-ray probes of electronic structure in transition metal complexes -- Electronic spectroscopy of cobalamins studied with density functional theory -- Spin magnetic properties of transition metal complexes -- Computational studies of transition-metal catalysis in biological and non-biological settings -- The role of non-covalent interactions in metal complexes -- Molecular electrochemistry of coordination compounds - a correlation between quantum-chemical calculations and experiment -- Computational modelling of structure and catalytic properties of supported group VI transition metal oxide species -- Catalytic properties of TM in inorganic coordination environments -- Challenges in modeling metalloenzymes and their troubleshooting -- The quest for accurate theoretical models of metalloenzymes: an aid to experiment -- Metal coordination in the active sites of selected metalloenzymes: a theoretical point of view -- Metal - redox-active ligand cooperation in biomimetic transition metal compounds to exhibit metal-centered multi-electron reactivity -- Computational vs. experimental spectroscopy for transition-metals -- The electronic determinants of spin crossover described by density functional theory -- Photodeactivation channels of transition metal complexes: a computational chemistry perspective.…”
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