Unravelling the quantum-entanglement effect of noble gas coordination on the spin ground state of CUO
Literature Information
Paweł Tecmer, Katharina Boguslawski, Örs Legeza, Markus Reiher
The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the accurate prediction of the spin ground state of different CUO–noble-gas complexes remains elusive. In this work, the interaction of the CUO unit with the surrounding noble gas matrices is investigated in terms of complexation energies and dissected into its molecular orbital quantum entanglement patterns. Our analysis elucidates the anticipated singlet–triplet ground-state reversal of the CUO molecule diluted in different noble gas matrices and demonstrates that the strongest uranium–noble gas interaction is found for CUOAr4 in its triplet configuration.
Related Literature
Functional materials for aqueous redox flow batteries: merits and applications
Fulong Zhu, Wei Guo, Yongzhu Fu
DOI: 10.1039/D3CS00703K
Chemical technology principles for selective bioconjugation of proteins and antibodies
Preeti Chauhan, Ragendu V., Mohan Kumar, Rajib Molla, Surya Dev Mishra, Sneha Basa, Vishal Rai
DOI: 10.1039/D3CS00715D
Sequence-independent, site-specific incorporation of chemical modifications to generate light-activated plasmids
Khoa Chung
DOI: 10.1039/D3SC02761A
Revolutionizing the structural design and determination of covalent–organic frameworks: principles, methods, and techniques
Yikuan Liu, Xiaona Liu, An Su, Chengtao Gong, Shenwei Chen, Liwei Xia, Chengwei Zhang, Xiaohuan Tao, Yue Li, Yonghe Li, Tulai Sun, Mengru Bu, Wei Shao, Jia Zhao, Xiaonian Li, Yongwu Peng, Yihan Zhu
DOI: 10.1039/D3CS00287J
Reactivity of metal–oxo clusters towards biomolecules: from discrete polyoxometalates to metal–organic frameworks
David E. Salazar Marcano, Nada D. Savić, Kilian Declerck, Shorok A. M. Abdelhameed, Tatjana N. Parac-Vogt
DOI: 10.1039/D3CS00195D
Strategies to engineer various nanocarrier-based hybrid catalysts for enhanced chemodynamic cancer therapy
Ji-Na Hao, Kaiming Ge, Guoli Chen, Bin Dai
DOI: 10.1039/D3CS00356F
Recent advances in supramolecular fullerene chemistry
Youzhi Xu, Max von Delius
DOI: 10.1039/D2CS00937D
You might also like
How should waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphenyl)-1H-pyrrolo[3,2-d]pyrimidine-2,4(3H,5H)-dione (CAS: 1346607-05-3) be handled?
Waste containing 6-Chloro-5-(2'-hydroxy-3'-methoxy-4-biphenylyl)-3-(3-methoxyphe...
What are the main uses of (3alpha,5alpha)-3-Hydroxypregnane-11,20-dione (CAS: 23930-19-0)?
(3alpha,5alpha)-3-Hydroxypregnane-11,20-dione is primarily used in the pharmaceu...
What is the market or research trend for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4)?
The market for 4-Amino-6-chloro-2-pyridinecarboxylic acid (CAS: 546141-56-4) is ...
Are there alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in synthesis?
Alternatives to (2-Benzoylethyl)trimethylammonium chloride (CAS: 24472-88-6) in ...
Is N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) safe?
N-[4-Nitro-3-(trifluoromethyl)phenyl]acetamide (CAS: 393-12-4) is generally safe...
Are there alternatives to [(4R,5R,6S)-5-hydroxy-10-imino-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-4-yl]methyl dihydrogen phosphate (CAS: 39679-56-6) in synthesis?
Alternative reagents such as other phosphates or similar functional groups can b...
Are there alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-14-5) in synthesis?
There are alternatives to N,N'-Bis(3-aminopropyl)-1,3-propanediamine (CAS: 4605-...
What precautions should be taken when handling Aluminium trihexadecanoate (CAS: 555-35-1)?
When handling Aluminium trihexadecanoate, it is important to use appropriate per...
What is (1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid (CAS: 52188-11-1)?
(1,1-Dioxido-3-oxo-1,2-benzothiazol-2(3H)-yl)acetic acid is a chemical compound ...
Are there alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) in synthesis?
Several alternatives to 5,5-dimethyloxolan-2-one (CAS: 3123-97-5) can be used in...
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.














