Water clusters to nanodrops: a tight-binding density functional study
文献情報
Pere Miró, Christopher J. Cramer
We predict structures and energies of water clusters containing up to 100 waters with tight-binding density functional theory (DFTB). A per-hydrogen-bond energy correction is found to correct for systematic errors in the DFTB cluster energies. We compare the DFTB structures and energies to density functional theory (DFT) calculations and to the most accurate wave function theoretical (WFT) values available (ranging from coupled-cluster theory to second-order perturbation theory). After including the simple hydrogen bond correction, we achieve a root-mean-square difference of less than one kcal mol−1 with the best estimates. As DFTB optimizations are orders of magnitude faster than DFT or canonical MP2, it is apparent that DFTB is a very practical method for calculating large water cluster structures and, with the hydrogen bond correction, also energies.
おすすめジャーナル

Chemical Communications

Russian Journal of Coordination Chemistry

Current Opinion in Solid State & Materials Science

Russian Journal of Bioorganic Chemistry

Russian Journal of Applied Chemistry

Acta Materialia

Russian Journal of General Chemistry

Organic Process Research & Development

Russian Journal of Organic Chemistry

Nature Medicine
関連文献
Room temperature nickel-catalyzed cross-coupling of aryl-boronic acids with thiophenols: synthesis of diarylsulfides
Amit Bhowmik, Mahesh Yadav, Rodney A. Fernandes
DOI: 10.1039/D0OB00244E
Mechanism and stereoselectivity of benzylic C–H hydroxylation by Ru–porphyrin: a computational study
Xiahe Chen, Qunmin Wang, Haimin Shen, Guijie Li, Yun-Fang Yang, Yuan-Bin She
DOI: 10.1039/C9OB02415H
Synthesis of β-lactams via diastereoselective, intramolecular Kinugasa reactions
Oskar Popik, Barbara Grzeszczyk, Olga Staszewska-Krajewska, Bartłomiej Furman, Marek Chmielewski
DOI: 10.1039/D0OB00228C
Modular continuous flow synthesis of orthogonally protected 6-deoxy glucose glycals
Subbarao Yalamanchili, Tu-Anh V. Nguyen, Nicola L. B. Pohl, Clay S. Bennett
DOI: 10.1039/D0OB00522C
Tandem addition/cyclization for synthesis of 2-aroyl benzofurans and 2-aroyl indoles by carbopalladation of nitriles
Julin Gong, Kun Hu, Yinlin Shao, Renhao Li, Yetong Zhang, Maolin Hu, Jiuxi Chen
DOI: 10.1039/C9OB02408E
Copper-catalyzed direct amination of benzylic hydrocarbons and inactive aliphatic alkanes with arylamines
Hua Yao, Bo Xie, Xiaoyang Zhong, Shengzhou Jin, Sen Lin, Zhaohua Yan
DOI: 10.1039/D0OB00491J
Total synthesis of isatindigotindoline C
Juha H. Siitonen, Sherlin Lira, Muhammed Yousufuddin, László Kürti
DOI: 10.1039/D0OB00270D
A Rh-catalyzed three-component reaction for the diastereoselective synthesis of pyrazolone derivatives with contiguous quaternary stereocenters
Chaoqun Ao, Jingjing Huang, Xinfang Xu, Shikun Jia, Zhenghui Kang, Wenhao Hu
DOI: 10.1039/D0OB00482K
こちらもおすすめ
アエポキシアビレーターONE酢酸エステルを含む廃棄物はどのように処理すべきですか?
アエポキシアビレーターONE酢酸エステルを含む廃棄物は、焼却や専門廃棄処理が一般的です。具体的には、廃棄物は密閉容器に収集し、適切な温度と湿度の下で保存します。...
4-ヒドロキシ但線を取り扱う際の実験室安全事項は何ですか?
取り扱いには化学製品安全管理データシート(SDS)を参照してください。温度10℃以下で保存し、密閉容器に保管してください。漏れ時にはドラフトチャンバーを使用し、...
4-(3-環戊基尿素)フェノールボロネートはどの業界で使用されていますか?
4-(3-環戊基尿素)フェノールボロネートは主に医薬品産業で使用されています。この化合物は抗炎症薬や抗うつ薬の候補物質として研究されています。また、ポリマー産業...
N~1~-[3-氯-5-(三氟甲基)-2-吡啶]-1,2-乙二胺の市場動向や研究トレンドはどうですか?
市場では、安全性と効果性を基にした化学物質の需要が高まっています。研究分野では、環境に優しい代替品の開発が進んでおり、その結果、この化合物の市場需要は減少傾向に...
6-硝基苯并二氢吡喃-4-酮についての法規ガイドラインは何ですか?
6-硝基苯并二氢吡喃-4-酮(CAS番号: 68043-53-8)は、GHS(統一化された化学品の危険性的分類と標識)で急性毒性第4クラスに分類されます。EUで...
6-乙酰基-2(3H)-苯并噻唑酮は安全ですか?
安全性は化合物の使用方法によります。適切な取扱いと防護措置を講じれば、一定の安全性があります。ただし、吸入や皮膚への接触は避けてください。
3-メチル-6-(1-メチルヒドラジニル)ピリジジンはどの業界で使用されていますか?
3-メチル-6-(1-メチルヒドラジニル)ピリジジンは主に医薬品、ポリマー、センサー製造業界で使用されています。特に、医薬品産業では抗がん剤や抗真菌剤の候補物質...
tert-butyl 5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylateの物理化学的性質は何ですか?
tert-butyl 5-オキソ-2,6-ジアザスパイロ[3.4]オクタネ-2-カルボキサongyangはCAS番号1330765-39-3で、分子量は334....
3-塩素メチルフェニル-4,4,5,5-テトラメチル-1,3,2-ジオキソボロラノールは安全ですか?
3-塩素メチルフェニル-4,4,5,5-テトラメチル-1,3,2-ジオキソボロラノールは、毒性が低いと考えられていますが、直接的な皮膚接触や吸入は避けるべきです...
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.

![4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure 4-Penten-1-yl 2-[(2-furylmethyl)(1H-imidazol-1-ylcarbonyl)amino]butanoate structure](https://static.chemtradehub.com/structs/101/101903-30-4-ac34.webp)


