Screened hybrid density functionals for solid-state chemistry and physics
Literature Information
Benjamin G. Janesko, Thomas M. Henderson, Gustavo E. Scuseria
Density functional theory incorporating hybrid exchange–correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree–Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group’s work on designing hybrid functionals for solids. We focus on the Heyd–Scuseria–Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.
Related Literature
Catalyst-free iodine-mediated living radical polymerization under irradiation over a wide visible-light spectral scope
Xiaodong Liu, Lifen Zhang, Zhenping Cheng, Xiulin Zhu
DOI: 10.1039/C6PY00444J
Multifunctional cellulose esters by olefin cross-metathesis and thiol-Michael addition
Shreya Roy Choudhury
DOI: 10.1039/C6PY00539J
One-pot synthesis and postpolymerization functionalization of cyclic carbonate/epoxide-difunctional polycarbonates prepared by regioselective diepoxide/CO2 copolymerization
Bing Han, Li Zhang, Hongye Zhang, Huining Ding, Binyuan Liu, Xianhong Wang
DOI: 10.1039/C6PY00563B
Design, synthesis and photovoltaic properties of two π-bridged cyclopentadithiophene-based polymers
Manjun Xiao, Xichang Bao, Liangliang Han, Ning Wang, Shuguang Wen, Weiguo Zhu, Renqiang Yang
DOI: 10.1039/C4PY00881B
Synthesis and characterization of supramolecular cross-linkers containing cyclodextrin dimer and trimer
Keisuke Iijima, Daisuke Aoki, Hiromitsu Sogawa, Shigeo Asai, Toshikazu Takata
DOI: 10.1039/C6PY00367B
The emergence of oxime click chemistry and its utility in polymer science
Joe Collins, Zeyun Xiao, Markus Müllner, Luke A. Connal
DOI: 10.1039/C6PY00635C
Influence of the spacer and molecular weight on the phase behavior of side-chain liquid crystalline polymers containing triphenylene discotic mesogen units as side groups
Jianfeng Ban, Sheng Chen, Cheng Li, Xingzhu Wang, Hailiang Zhang
DOI: 10.1039/C4PY00788C
Facile RAFT synthesis of side-chain amino acids containing pH-responsive hyperbranched and star architectures
Saswati Ghosh Roy, Priyadarsi De
DOI: 10.1039/C4PY00766B
Synthesis, optoelectronic properties and photovoltaic performances of wide band-gap copolymers based on dibenzosilole and quinoxaline units, rivals to P3HT
P. Chávez, P. Lévêque, N. Leclerc
DOI: 10.1039/C6PY00370B
You might also like
Are there alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3848-36-0) in synthesis?
When considering alternatives to 1-(4-Chlorophenyl)-N-hydroxymethanimine (CAS: 3...
How should (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,7,14-tetraen-4-one (CAS: 183202-73-5) be stored?
This compound should be stored in a cool, dry place away from direct sunlight. I...
How is 3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole (CAS: 419553-16-5) typically synthesized?
3-(4-Bromophenyl)-5-(2-fluorophenyl)-1,2,4-oxadiazole is synthesized through a m...
How is 5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS: 1639220-19-1) typically synthesized?
5-Chloro-2-(4-chlorophenyl)-4-methyl-6-[3-(1-piperidinyl)propoxy]pyrimidine (CAS...
What industries use 2-Chloro-4-(difluoromethoxy)pyridine (CAS: 1206978-15-5)?
2-Chloro-4-(difluoromethoxy)pyridine is used in the pharmaceutical industry for ...
What regulatory guidelines apply to 3-Chloro-6-methylpyridazine (CAS: 1121-79-5)?
3-Chloro-6-methylpyridazine (CAS: 1121-79-5) is classified under the Globally Ha...
Are there alternatives to Methyl 4,5-dimethyl-2-nitrobenzoate in synthesis?
Several alternatives can be used in the synthesis of Methyl 4,5-dimethyl-2-nitro...
Are there alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde in synthesis?
Alternatives to (2E,2'E)-3,3'-(1,4-Phenylene)bisacrylaldehyde include other acry...
What is 3-Amino-5-chloropyridin-2-ol hydrochloride (CAS: 1261906-29-9)?
3-Amino-5-chloropyridin-2-ol hydrochloride is an organic compound with the CAS n...
What precautions should be taken when handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one (CAS: 1092349-93-3)?
When handling 6,7-Difluoro-2,3-dihydro-4H-chromen-4-one, it is essential to wear...
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.













![(2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure (2S)-2-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylselanyl)butanoic acid structure](https://static.chemtradehub.com/structs/121/1217852-49-7-f252.webp)
