Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
文献情報
Nicholas A. Besley, Michael J. G. Peach, David J. Tozer
We report calculations of core excitation energies and near-edge X-ray absorption fine structure (NEXAFS) spectra computed with time-dependent density functional theory (TDDFT). TDDFT with generalized gradient approximation and standard hybrid exchange–correlation functionals is known to underestimate core excitation energies. This failure is shown to be associated with the self-interaction error at short interelectronic distances. Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region. NEXAFS spectra computed with the new functionals agree well with experiment and the pre-edge features in the NEXAFS spectra of plastocyanin are correctly predicted.
関連文献
Harvesting visible light with MoO3 nanorods modified by Fe(iii) nanoclusters for effective photocatalytic degradation of organic pollutants
U. Alam, S. Kumar, J. Koch, C. Tegenkamp, M. Muneer
DOI: 10.1039/C7CP08206A
Interpreting the Raman OH/OD stretch band of ice from isotopic substitution and phase transition effects
Qingcheng Hu, Haiwen Zhao, Shunli Ouyang
DOI: 10.1039/C8CP06281A
Impact of Nb vacancies and p-type doping of the NbCoSn–NbCoSb half-Heusler thermoelectrics
Daniella A. Ferluccio, Ronald I. Smith, Jim Buckman, Jan-Willem G. Bos
DOI: 10.1039/C7CP07521A
Linear humidity response of carbon dot-modified molybdenum disulfide
Guili He, Da Huang, Zhi Yang, Yutong Han, Jun Hu, Nantao Hu, Yanjie Su, Zhihua Zhou, Yafei Zhang, Yan Zhang
DOI: 10.1039/C7CP07125F
Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts
Guang-Feng Wei, Ling-Ran Zhang, Zhi-Pan Liu
DOI: 10.1039/C8CP05079A
Composition dependent transport diffusion in non-ideal mixtures from spatially resolved nuclear magnetic resonance spectroscopy
Christian F. Pantoja, Y. Mauricio Muñoz-Muñoz, Lorraine Guastar, Jadran Vrabec, Julien Wist
DOI: 10.1039/C8CP05539D
Effects of surface hydroxylation on adhesion at zinc/silica interfaces
Alexey Koltsov, Jean-Michel Mataigne
DOI: 10.1039/C8CP02139B
Rotationally resolved electronic spectroscopy of 3-cyanoindole and the 3-cyanoindole–water complex
Michael Schneider, Marie-Luise Hebestreit, Mirko Matthias Lindic, Hilda Parsian, América Yareth Torres-Boy, Leonardo Álvarez-Valtierra, W. Leo Meerts, Ralf Kühnemuth, Michael Schmitt
DOI: 10.1039/C8CP04020F
Thermodynamic evidence of flexibility in H2O and CO2 absorption of transition metal ion exchanged zeolite LTA
Xin Guo, Lili Wu, Alexandra Navrotsky
DOI: 10.1039/C7CP08188J
Friction induced structural transformations of water monolayers at graphene/Cu interfaces
Haifang Cai, Yufeng Guo, Wanlin Guo
DOI: 10.1039/C7CP08035B
こちらもおすすめ
3-(2-オキサプロピル)ベンzoic酸はどのように合成されますか?
3-(2-オキサプロピル)ベンzoic酸は、ベンzoic酸とプロパノ酸をヒドロキシム化合物として反応させて生成します。具体的には、ベンzoic酸とプロパノ酸を反...
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸の主な用途は何ですか?
4-メチル-4-ピペリジニル-1-ピロリドイン甲酸は、主に医薬品の合成材料や研究用物質として使用されます。さらに、一部の薬理学的研究にも応用されています。
Biotin-PEG3-oxyamine HCl塩について、適切な化合物名称に適用される法規ガイドラインは何ですか?
Biotin-PEG3-oxyamine HCl塩は、GHS( Globally Harmonized System of Classification and...
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンはどのように合成されますか?
N-(4-イソチオシアネートフェニル)-2-メトキシアリニンは、4-イソチオシアノフェノールと2-メトキシアリニルアミンのアミニド反応を用いて合成されます。この...
金粉蕨亭2'-O-葡萄糖甙の主な用途は何ですか?
金粉蕨亭2'-O-葡萄糖甙は主に薬理研究や医薬品製造に使用され、抗炎症作用や抗がん作用などがあります。また、その構造や性質から、合成化学や化学生理学の研究にも用...
2-(2-ニトロフェニル)酢酸ヒドライドの物理化学的性質は何ですか?
2-(2-ニトロフェニル)酢酸ヒドライドのCAS番号は114953-81-0です。この化合物は白色結晶性粉末で、分子量は244.12です。水溶性は限られており、...
5-(ヒドロキシメチル)-2-チオキソ-2,3-ジヒドロピリミジン-4(1H)-オンを取り扱う際の実験室安全事項は何ですか?
この化合物は高活性のため、取り扱いには注意が必要です。PPE(個人保護具)としてゴーグル、ガントリー、および防滴シールドを着用することが推奨されます。ドラフトチ...
11-脱氢血栓烷 b2の市場動向や研究トレンドはどうですか?
11-脱氢血栓烷 b2は、血栓溶解・抗凝固作用に関する研究で注目を集めています。特に心血管疾患の治療法開発において、市場の需要が高まっています。研究トレンドとし...
3,3-二甲基哌啶-4-酮はどのように保存すればよいですか?
3,3-二甲基哌啶-4-酮は避光、常温、乾燥した場所で保存してください。容器は密閉し、遠くから火源を離して保管することを確認してください。
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.














