Energy landscape of Au13: a global view of structure transformation
文献情報
Xiao-Tian Li, Shao-Gang Xu
It has long been a challenge in physics and chemistry to acquire a global picture of the energy landscape of a specific material, as well as the kinetic transformation process between configurations of interest. Here we have presented a comprehensive approach to deal with the structure transformation problem, along with the illustration of the energy landscape, as exemplified with the case of Au13. A configuration space based on interatomic distances was proposed and demonstrated to have a strong correlation between structure and energy, with application in structure analysis to screen for trial transition pathways. As several representative configurations and their transition pathways ascertained and by projecting on a plane, a visual two-dimensional contour map was sketched revealing the unique energy landscape of Au13. It shows that the 2D and 3D clusters form two funnels in the high-dimensional configuration space, with a transition pathway with a 0.976 eV barrier bridging them.
関連文献
NMR relaxation time measurements of solvent effects in an organocatalysed asymmetric aldol reaction over silica SBA-15 supported proline
Luke Forster, Simeng Wang, Armando Carlone, Carmine D'Agostino
DOI: 10.1039/D1RE00471A
Extracting kinetic information in catalysis: an automated tool for the exploration of small data
Pedro S. F. Mendes, Sébastien Siradze, Laura Pirro, Joris W. Thybaut
DOI: 10.1039/D1RE00215E
Highly selective production of benzylamine from benzonitrile on metal-supported catalysts
Darío J. Segobia, Andrés F. Trasarti, Carlos R. Apesteguía
DOI: 10.1039/D1RE00234A
Towards chiral polystyrene based materials: controlled polymerization of p-(2,2′-diphenylethyl)styrene
Christiane Hohberger, Klaus Beckerle, Jun Okuda
DOI: 10.1039/B9PY00286C
Large-scale and clean preparation of low-defect few-layered graphene from commercial graphite via hydroxyl radical exfoliation in an acidic medium
Wenqiao Du, Zaiqian Yu, Xin Wang, Jingdong Wu, Long Zhang
DOI: 10.1039/D1RE00289A
Efficient N-sulfopropylation of chitosan with 1,3-propane sultone in aqueous solutions: neutral pH as the key condition
Abolfazl Heydari, Mahdieh Darroudi
DOI: 10.1039/D1RE00089F
Design of dynamic trajectories for efficient and data-rich exploration of flow reaction design spaces
Anirudh M. K. Nambiar, Christopher P. Breen, Timothy F. Jamison, Klavs F. Jensen
DOI: 10.1039/D1RE00350J
Hyperbranched 5,6-glucan as reducing sugar ball
Masaki Tamaki, Tsukasa Taguchi, Soichi Nakabayashi, Kota Mori, Yoshikazu Kitajyo, Ryosuke Sakai, Toyoji Kakuchi, Toshifumi Satoh
DOI: 10.1039/B9PY00223E
Towards 4th industrial revolution efficient and sustainable continuous flow manufacturing of active pharmaceutical ingredients
Cloudius R. Sagandira, Sinazo Nqeketo, Kanyisile Mhlana, Thembela Sonti, Sibongiseni Gaqa, Paul Watts
DOI: 10.1039/D1RE00483B
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.










![6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure 6,6-Dimethylbicyclo[3.1.1]hept-2-ene-2-carbaldehyde structure](https://static.chemtradehub.com/structs/564/564-94-3-e746.webp)


![5,10-Dihydroindeno[2,1-a]indene structure 5,10-Dihydroindeno[2,1-a]indene structure](https://static.chemtradehub.com/structs/654/6543-29-9-71ca.webp)
![8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure 8-Bromo-6-fluoro[1,2,4]triazolo[1,5-a]pyridin-2-amine structure](https://static.chemtradehub.com/structs/125/1257705-51-3-9f4a.webp)