New electron correlation theories for transition metal chemistry
Literature Information
Konrad H. Marti, Markus Reiher
Electronic structure theory faces many computational challenges in transition metal chemistry. Usually, density functional theory is the method of choice for theoretical studies on transition metal complexes and clusters mostly because it is the only feasible one, although its results are not systematically improvable. By contrast, multireference ab initio methods could provide a correct description of the electronic structure, but are limited to small molecules because of the tremendous computational resources required. In recent years, conceptually new ab initio methods emerged that turned out to be promising for theoretical coordination chemistry. We review and discuss two efficient parametrization schemes for the electronic wave function, the matrix product states and the complete-graph tensor network states. Their advantages are demonstrated at example transition metal complexes. Especially, tensor network states might provide the key to accurately describe strongly correlated and magnetic molecular systems in transition metal chemistry.
Related Literature
Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
DOI: 10.1039/C4CP05550K
Reinforced photocatalytic reduction of CO2 to CO by a ternary metal oxide NiCo2O4
Zhaoyu Wang, Min Jiang, Jiani Qin, Han Zhou, Zhengxin Ding
DOI: 10.1039/C5CP01997D
Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
Leon Freitag, Stefan Knecht, Sebastian F. Keller, Mickaël G. Delcey, Thomas Bondo Pedersen, Roland Lindh, Markus Reiher, Leticia González
DOI: 10.1039/C4CP05278A
Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations
Nicolas Ferré, Nathalie Guihéry, Jean-Paul Malrieu
DOI: 10.1039/C4CP05531D
Eu2+ luminescence in strontium aluminates
T. Jüstel, C. Ronda, A. Meijerink
DOI: 10.1039/C5CP01095K
Co-solvent enhanced zinc oxysulfide buffer layers in Kesterite copper zinc tin selenide solar cells
K. Xerxes Steirer, Rebekah L. Garris, Jian V. Li, Michael J. Dzara, Paul F. Ndione, Kannan Ramanathan, Ingrid Repins, Glenn Teeter, Craig L. Perkins
DOI: 10.1039/C5CP01607J
Correction: Evaluation of water displacement energetics in protein binding sites with grid cell theory
G. Gerogiokas, M. W. Y. Southey, M. P. Mazanetz, A. Hefeitz, M. Bodkin, R. J. Law, J. Michel
DOI: 10.1039/C5CP90084K
Elucidating the mechanism of interaction between peptides and inorganic surfaces
David Zanuy
DOI: 10.1039/C5CP00088B
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
Thomas Spura, Hossam Elgabarty
DOI: 10.1039/C4CP05192K
You might also like
How should 2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) be stored?
2-Methylbenzene-1,4-diamine dihydrochloride (CAS: 615-45-2) should be stored in ...
Is (1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide (CAS: 132747-20-7) safe?
(1S,4S)-2,5-Diazabicyclo[2.2.1]heptane dihydrobromide is generally considered sa...
What industries use (6-Chloropyridazin-3-YL)methanamine (CAS: 871826-15-2)?
(6-Chloropyridazin-3-YL)methanamine finds applications in the pharmaceutical ind...
What are the main uses of 2-Fluoro-3-methylphenol (CAS: 77772-72-6)?
2-Fluoro-3-methylphenol is primarily used in the synthesis of pharmaceuticals, p...
What precautions should be taken when handling 3-Methoxy-4-nitrobenzonitrile (CAS: 177476-75-4)?
When handling 3-Methoxy-4-nitrobenzonitrile, it is important to wear appropriate...
What precautions should be taken when handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4)?
When handling 1,3-Oxazolo[4,5-b]pyridine-2(3H)-thione (CAS: 211949-57-4), it is ...
What regulatory guidelines apply to 4-Ethynylbenzamide (CAS: 90347-86-7)?
4-Ethynylbenzamide (CAS: 90347-86-7) falls under various regulatory guidelines i...
What are the main uses of 3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone (CAS: 186822-57-1)?
3-(2-Ethylphenyl)-2-thioxo-4-imidazolidinone is primarily used as an intermediat...
What is (2-Fluoro-6-methoxyphenyl)acetic acid (CAS: 500912-19-6)?
(2-Fluoro-6-methoxyphenyl)acetic acid, also known as 4-fluoro-3-methoxybenzoic a...
What is the market or research trend for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9)?
Market trends for 2-[4-(Hydroxymethyl)phenoxy]ethanol (CAS: 102196-18-9) indicat...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure Methyl 2-[5-(3-Phenoxyphenyl)-2H-tetrazol-2-yl]acetate structure](https://static.chemtradehub.com/structs/130/1305320-60-8-84b4.webp)

![1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure 1-Benzyl-1,7-diazaspiro[4.4]nonane dihydrochloride structure](https://static.chemtradehub.com/structs/115/1159822-71-5-0320.webp)
