Effect of Hartree–Fock pseudopotentials on local density functional theory calculations
文献情報
Hengxin Tan, Yuanchang Li
Density functional theory (DFT) can run into serious difficulties with localized states in elements such as transition metals with occupied d states and oxygen. In contrast, including a fraction of the Hartree–Fock exchange can be a better approach for such localized states. Here, we develop Hartree–Fock pseudopotentials to be used alongside DFT for solids. The computational cost is on a par with standard DFT. Calculations for a range of II–VI, III–V and group-IV semiconductors with diverse physical properties show an observably improved band gap for systems containing d-electrons, pointing to a new direction in electronic theory.
関連文献
A two-photon fluorescent probe for bio-imaging of formaldehyde in living cells and tissues
Jun-Bin Li, Qian-Qian Wang, Lin Yuan, Yong-Xiang Wu, Xiao-Xiao Hu, Xiao-Bing Zhang, Weihong Tan
DOI: 10.1039/C6AN00473C
A fluorescent turn-on probe for visualizing lysosomes in hypoxic tumor cells
Yingchao Liu, Feiyi Wang, Qiang Fei, Ben Shi, Jiancai An, Chunchang Zhao, Chen-Ho Tung
DOI: 10.1039/C6AN00369A
Highly intense fluorescence of novel carbon nanocrystals combined with a DNAzyme-assisted autocatalytic multiple amplification strategy for sensitive detection of thrombin
Xiaochun Wang, Zhengkun Lu, Lu Tan, Guifen Jie
DOI: 10.1039/C6AN00279J
Adaptive use of a personal glucose meter (PGM) for acute biotoxicity assessment based on the glucose consumption of microbes
Yuan Yu, Jie Shen, Jinfang Zhi
DOI: 10.1039/C5AN02478A
A novel logic gate based on liquid-crystals responding to the DNA conformational transition
Fubing Xiao, Hui Tan, Yan Wu, Shuzhen Liao, Zhaoyang Wu, Guoli Shen, Ruqin Yu
DOI: 10.1039/C6AN00504G
A novel platform self-assembled from squaraine-embedded Zn(ii) complexes for selective monitoring of ATP and its level fluctuation in mitotic cells
Ruizhi Feng, Yongqian Xu, Hongwei Zhao, Xuemei Duan, Shiguo Sun
DOI: 10.1039/C6AN00646A
Feature engineering applied to intraoperative in vivo Raman spectroscopy sheds light on molecular processes in brain cancer: a retrospective study of 65 patients
Rajeev Yadav, Rajeev Agarwal, Samuel Kadoury, Dominique Trudel, Marie-Christine Guiot, Kevin Petrecca
DOI: 10.1039/C9AN01144G
A magnetic nanoparticle-based aptasensor for selective and sensitive determination of lysozyme with strongly scattering silver nanoparticles
Chun Mei Li, Lei Zhan, Lin Ling Zheng, Yuan Fang Li
DOI: 10.1039/C6AN00489J
Voltammetric detection of glutathione: an adsorptive stripping voltammetry approach
Madalena C. C. Areias, Kenichi Shimizu, Richard G. Compton
DOI: 10.1039/C6AN00550K
Sensitive analysis of multiple low-molecular-weight thiols in a single human cervical cancer cell by chemical derivatization-liquid chromatography-mass spectrometry
Xian Wang, Quan-Lan Liao, Shuai Zhao, Wei-Hua Huang, Yu-Qi Feng
DOI: 10.1039/C9AN01566C
こちらもおすすめ
2-ブロモ-9,9-ジフェニル-9H-フルオレンの主な用途は何ですか?
2-溴-9,9-二苯基芴は、医薬品、工業材料、有機合成の研究分野で応用されます。特に、レーザー材料や機能性ポリマーの合成に使用されることがあります。また、蛍光色...
四氯化铱の市場動向や研究トレンドはどうですか?
四氯化铱の市場は研究開発分野で注目されており、特にナノ技術や金属有機框架(MOFs)の分野での需要が増加傾向にあります。価格は安定しており、中国や韓国での生産が...
1-(4-溴-3-氟苯基)-2-氯乙酮を含む廃棄物はどのように処理すべきですか?
1-(4-溴-3-氟苯基)-2-氯乙酮 (CAS番号: 1260857-14-4) の廃棄物は専門的な廃棄処理が必要です。まず、廃棄物は密閉された容器に収集し、...
苦参酚Kとは何ですか?
苦参酚Kは、CAS番号101236-49-1を持つ化合物で、主に天然由来の生薬から抽出されます。この化合物は、抗炎症作用や抗癌作用を持つことが報告されています。
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物はどのように処理すべきですか?
POTASSIUM (1-(TERTBUTOXYCARBONYL)AZETIDIN-3-YL)TRIFLUOROBORATE を含む廃棄物は、まず安全なエント...
4-庚基-4’-联苯羧酸の市場動向や研究トレンドはどうですか?
4-庚基-4’-聯苯羧酸は、特殊化学品や合成化学の分野で用いられる化学物質ですが、市場動向としては、研究開発の進展とともに需要が増加しています。また、環境配慮型...
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物はどのように処理すべきですか?
6-ブロモ-3-メトキシ-1-フェニル-1H-インドゾールを含む廃棄物は、適切な化学廃棄処理が必要です。通常、廃棄物は密閉容器に収集され、専門の廃棄処理業者に引...
4,4-二甲基-2-吡咯烷酮はどの業界で使用されていますか?
4,4-二甲基-2-吡咯烷酮は医薬、ポリマー、センサー、半導体などの業界で広く使用されています。特に溶媒としての性能が高く評価されています。
掲載誌
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.












![N-[(Benzyloxy)carbonyl]serine structure N-[(Benzyloxy)carbonyl]serine structure](https://static.chemtradehub.com/structs/276/2768-56-1-77f7.webp)

