Exact exchange and Wilson–Levy correlation: a pragmatic device for studying complex weakly-bonded systems
Literature Information
The Wilson–Levy (WL) correlation functional is used together with Hartree–Fock (HF) theory to evaluate interaction energies at intermediate separations (i.e. around equilibrium separation) for several weakly-bonded systems. The HF+WL approach reproduces binding trends for all complexes studied: selected rare-gas dimers, isomers of the methane dimer, benzene dimer and naphthalene dimer, and base-pair stacking structures for pyrimidine, cytosine, uracil and guanine dimers. These HF+WL data are contrasted against results obtained from some popular functionals (including B3LYP and PBE), as well as two newly-developed functionals, X3LYP and xPBE. The utility of HF+WL, with reference to exact-exchange (EXX) density-functional theory, is discussed in terms of a suggested EXXWL exchange–correlation functional.
Recommended Journals

Polycyclic Aromatic Compounds

Colloid Journal

Heteroatom Chemistry

Bioorganic & Medicinal Chemistry Letters

Acta Metallurgica Sinica-English Letters

Medicinal Chemistry Research

Critical Reviews in Solid State and Materials Sciences

Herald of the Russian Academy of Sciences

Journal of Asian Natural Products Research

NDT & E International
Related Literature
Investigation of the nanomechanical properties of β-Si3N4nanowires under three-point bending via molecular dynamics simulation
Xuefeng Lu, Hongjie Wang, Meng Chen, Lei Fan, Chao Wang, Shuhai Jia
DOI: 10.1039/C3CP50372K
In situ high pressure NMR study of the direct synthesis of NaAlH4
Terry D. Humphries, Derek Birkmire, Bjørn C. Hauback, G. Sean McGrady, Craig M. Jensen
DOI: 10.1039/C3CP50777G
Adsorption of diferrocenylacetylene on Au(111) studied by scanning tunneling microscopy
Rebecca C. Quardokus, Natalie A. Wasio, Ryan P. Forrest, Craig S. Lent, Steven A. Corcelli, John A. Christie, Kenneth W. Henderson, S. Alex Kandel
DOI: 10.1039/C3CP50225B
Long-range Li+ dynamics in the lithium argyrodite Li7PSe6 as probed by rotating-frame spin–lattice relaxation NMR
V. Epp, Ö. Gün, H.-J. Deiseroth, M. Wilkening
DOI: 10.1039/C3CP44379E
Synthesis of low-cost, rubbery amphiphilic comb-like copolymers and their use in the templated synthesis of mesoporous TiO2 films for solid-state dye-sensitized solar cells
Dong Jun Kim, Sang Jin Kim, Dong Kyu Roh, Jong Hak Kim
DOI: 10.1039/C3CP44308F
Visible light initiated and collapsed resistive switching in TbMnO3/Nb:SrTiO3 heterojunctions
Yimin Cui, Wei Liu, Rongming Wang
DOI: 10.1039/C3CP00132F
Impact of short and long-range effects on the magnetic interactions in neutral organic radical-based materials
Alex Domingo, Martin Vérot, Fernando Mota, Juan J. Novoa, Vincent Robert
DOI: 10.1039/C3CP44647F
Linking interfacial chemistry of CO2 to surface structures of hydrated metal oxide nanoparticles: hematite
Irina V. Chernyshova, Sathish Ponnurangam, Ponisseril Somasundaran
DOI: 10.1039/C3CP44264K
Switching kinetics of electrochemical metallization memory cells
Stephan Menzel, Stefan Tappertzhofen, Ilia Valov
DOI: 10.1039/C3CP50738F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.



![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)
