Time-dependent density functional theory calculations of the spectroscopy of core electrons
文献情報
Nicholas A. Besley, Frans A. Asmuruf
Recent advances in X-ray sources have led to a renaissance in spectroscopic techniques in the X-ray region. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of research. Theoretical calculations can often play an important role in the analysis and interpretation of experimental spectra. In this perspective, we review recent developments in quantum chemical calculations of X-ray absorption spectra, focusing on the use of time-dependent density functional theory to study core excitations. The practical application of these calculations is illustrated with examples drawn from surface science and bioinorganic chemistry, and the application of these methods to study X-ray emission spectroscopy is explored.
関連文献
Fluorescent and “breathable” CO2 responsive vesicles inspired from green fluorescent protein
Lei Xu, Ning Ren, Ji Pang, Hongping Deng, Xinyuan Zhu, Mo Sun, Deyue Yan
DOI: 10.1039/C7PY00963A
Metallic organophosphate catalyzed bulk ring-opening polymerization
Siming Chen, Haixin Wang, Zhenjiang Li, Fulan Wei, Hui Zhu, Songquan Xu, Jiaxi Xu, Jingjing Liu, Hailemariam Gebru, Kai Guo
DOI: 10.1039/C7PY02086D
Temperature-sensitive poly(phenyleneethynylene) nanomedicines for intracellular tracking via fluorescence resonance energy transfer
Shinan Geng, Qianwen Fu, Hao Zhao, Xiaole Peng, Chun Zhang, Yanbing Zhao, Jiangling Wan, Xiangliang Yang
DOI: 10.1039/C7PY02081C
A switch from anionic to bifunctional H-bonding catalyzed ring-opening polymerizations towards polyether–polyester diblock copolymers
Yaya Liu, Xin Wang, Zhenjiang Li, Fulan Wei, Hui Zhu, He Dong, Siming Chen, Herui Sun, Kun Yang, Kai Guo
DOI: 10.1039/C7PY01842H
Biomimetic antimicrobial polymers: recent advances in molecular design
Cansu Ergene, Kazuma Yasuhara, Edmund F. Palermo
DOI: 10.1039/C8PY00012C
Synthesis and self-assembly of a dual-responsive monocleavable ABCD star quaterpolymer
Jian Zhang, Wenxue Dai, Youliang Zhao
DOI: 10.1039/C7PY01638G
Nonstoichiometric polycondensation based on Friedel–Crafts acylation in superacids for the syntheses of aromatic polyketones
Kazuya Matsumoto, Takayuki Ogawa, Mitsutoshi Jikei
DOI: 10.1039/C7PY01609C
Block poly(arylene ether sulfone) copolymers tethering aromatic side-chain quaternary ammonium as anion exchange membranes
Xueliang Zhang, Qian Shi, Pei Chen, Jinfang Zhou, Songsong Li, Hua Xu, Xinbing Chen
DOI: 10.1039/C7PY01558E
こちらもおすすめ
2,3-スチオエポキシマドルを取り扱う際の実験室安全事項は何ですか?
取り扱いにはPPE(プロテクティブ・パーソナル・エイド)が必要で、防ぐ手袋と保護眼鏡を着用してください。ドラフトチャンバーの使用を推奨します。漏洩した場合は、適...
BOC-S-3-アミニ-4-(4-メチオキシベンチル)-ブタン酸の代替品はありますか?
この化合物の代替品としては、BOC保護基を有さないアミノ酸やその他の保護基化合物が考えられます。また、メチオキシ基を有しない他の芳香族アミノ酸も代替品として挙げ...
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品はありますか?
Methyl 2-(chloromethyl)-3-nitrobenzoate(1218910-61-2)の代替品としては、化学組成を変えることで効果を達成する...
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物はどのように処理すべきですか?
(2R)-2-アミノ-N-ベンジル-3-ヒドロキシプロパナミドを含む廃棄物は、適切な廃棄物管理ガイドラインに基づき処理する必要があります。まず、廃棄物を適切に収...
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮はどのように合成されますか?
6,7-二氢-咪唑並[1,2-a]ピリドイン-8(5h)-酮は、2-ブロモフェニルアセトインとリン酸ハロゲン化物を反応させることで合成できます。この反応は高温で...
エチル(3R)-3-ピロリジニル酢酸水和塩とは何ですか?
エチル(3R)-3-ピロリジニル酢酸水和塩は、CAS番号1332459-32-1の化合物で、(R)-乙基2-(ピロリジン-3-基)酢酸塩水和塩と呼ばれます。この...
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸の物理化学的性質は何ですか?
(2S)-{[(2-メチルエチルオキシ]カルボニル}アミノ)[2-(トリアフルオロメチルフェニル]エチカシック酸のCAS番号は1203454-45-8です。この...
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンはどのように保存すればよいですか?
2-ブロモ-1-(2-メチル-2-プロパニル)-4-ニトロベンゼンは、直射日光を避けて暗所で、室温(約15℃〜25℃)、乾燥した場所に保存する必要があります。ま...
1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑の市場動向や研究トレンドはどうですか?
市場動向としては、1-[(4-硝基フェニル)スルホニル]-1H-1,2,4-三唑は主に農業用除草剤や合成化学製品の原料として利用されています。研究トレンドとして...
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.










![(1R,5R)-3-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azabicyclo[3.1.0]hexane-1-carboxylic acid structure (1R,5R)-3-{[(2-Methyl-2-propanyl)oxy]carbonyl}-3-azabicyclo[3.1.0]hexane-1-carboxylic acid structure](https://static.chemtradehub.com/structs/116/1165450-63-4-bfe1.webp)
![(R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure (R)-N-[(S)-1-[2-(Diphenylphosphino)phenyl]ethyl]-2-methylpropane-2-sulfinamide structure](https://static.chemtradehub.com/structs/159/1595319-98-4-33e7.webp)


