Artificial neural networks for the prediction of solvation energies based on experimental and computational data
文献情報
Jiyoung Yang, Matthias J. Knape, Oliver Burkert, Virginia Mazzini, Alexander Jung, Vincent S. J. Craig, Ramón Alain Miranda-Quintana, Erich Bluhmki
The knowledge of thermodynamic properties for novel electrolyte formulations is of fundamental interest for industrial applications as well as academic research. Herewith, we present an artificial neural networks (ANN) approach for the prediction of solvation energies and entropies for distinct ion pairs in various protic and aprotic solvents. The considered feed-forward ANN is trained either by experimental data or computational results from conceptual density functional theory calculations. The proposed concept of mapping computed values to experimental data lowers the amount of time-consuming and costly experiments and helps to overcome certain limitations. Our findings reveal high correlation coefficients between predicted and experimental values which demonstrate the validity of our approach.
関連文献
Transition metalborylene complexes: boron analogues of classical organometallic systems
Dragoslav Vidovic, Glesni A. Pierce, Simon Aldridge
DOI: 10.1039/B816042B
Electrogenerated chemiluminescence of a bis-cyclometalated alkynylgold(iii) complex with irreversible oxidation using tri-n-propylamine as co-reactant
Zuofeng Chen, Keith Man-Chung Wong, Vonika Ka-Man Au, Yanbing Zu, Vivian Wing-Wah Yam
DOI: 10.1039/B820400D
Reversible photoisomerisability and particle size changes of mill-dispersed azobenzene crystals in water
DOI: 10.1039/B820022J
Novel defluorinative alkylation of trifluoroacetaldehyde N,O-acetal derivatives and its application to multi-component reaction
Hikaru Yanai, Takeo Taguchi
DOI: 10.1039/B817599C
Stereoselective Reformatskii–Claisen rearrangement: synthesis of 2′,3′-dideoxy-6′,6′-difluoro-2′-thionucleosides
Feng Zheng, Xingang Zhang, Feng-Ling Qing
DOI: 10.1039/B819289H
Directed covalent assembly of rigid organic nanodisks using self-assembled temporary scaffolds‡
Samuel Tekobo, Eugene Pinkhassik
DOI: 10.1039/B817598E
Versatile, efficient derivatization of polysiloxanesvia click technology
Ferdinand Gonzaga, Gilbert Yu, Michael A. Brook
DOI: 10.1039/B821788B
Order–disorder and displacive components in the ferroelectric–paraelectric phase transition of potassium titanyl phosphate KTiOPO4
Masatomo Yashima, Takafumi Komatsu
DOI: 10.1039/B817280C
Morphology effect on antibacterial activity of cuprous oxide
Huan Pang, Feng Gao, Qingyi Lu
DOI: 10.1039/B816670F
Synthesis of a pyridine-fused porphyrinoid: oxopyridochlorin
Sumito Tokuji, Yuji Takahashi, Hideyuki Shinmori, Hiroshi Shinokubo, Atsuhiro Osuka
DOI: 10.1039/B819284G
こちらもおすすめ
オステニ二甲磺酸塩に適用される法規ガイドラインは何ですか?
オステニ二甲磺酸塩は、GHS分類に基づき corrosive 物質として分類されます。REACH規則では、該当物質の登録が要求される可能性があります。また、FD...
環丁基肼盐酸盐は安全ですか?
環丁基肼盐酸盐は毒性があり、吸入や皮膚接触は有害です。使用時の安全対策として、密閉システムを使用し、適切な排気設備を備えた場所で作業することが推奨されます。
N-(4-パリドン基ソニルフェニル)硫代イソシアネートを取り扱う際の実験室安全事項は何ですか?
N-(4-パリドン基ソニルフェニル)硫代イソシアネートは高毒性で、皮膚や吸入による毒性があります。取り扱う際は防毒マスク、保護用手袋、保護眼鏡などのPPEを着用...
5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮の物理化学的性質は何ですか?
CAS番号3416-18-0の5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮は、結晶性の白色粉末です。分子量は228.25であり、 aqueous m...
O-苄基-D-丝氨醇はどのように合成されますか?
O-苄基-D-丝氨醇は、D-アミノ酸とベンゼン環の経由で合成されます。触媒としてジメチルアミノピリジンが使用され、選択性は高いです。一般的な収率は約90%です。
ナトリウム3-ヒドロキシbutano酸とは何ですか?
ナトリウム3-ヒドロキシbutano酸は、CAS番号13613-65-5で登録されている化合物です。この化合物は、(3R)-3-ヒドロキシbutano酸とナトリ...
1-(二苯甲基)-4-甲基ベンゼンの物理化学的性質は何ですか?
CAS番号603-37-2の1-(二苯甲基)-4-甲基ベンゼンは、結晶性の固体で、分子量は244.28であり、水中的には微溶です。この化合物は有機反応において中...
ネアミン塩酸塩の物理化学的性質は何ですか?
ネアミン塩酸塩の分子量は321.19であり、結晶性の白色粉末です。この化合物は水に溶けやすく、pHが低くなると不溶性になります。反応活性は高く、水溶液中の酸化還...
偶氮二甲酰二哌啶の主な用途は何ですか?
偶氮二甲酰二哌啶は、医薬品、染料、高 Então 剤、触媒、溶媒、量論試薬など、様々な分野で使用されています。特に、高 Enough 反応において、グリコール酸...
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-Methyl-1H-benzo[d]imidazol-2-yl)methanamine structure (4-Methyl-1H-benzo[d]imidazol-2-yl)methanamine structure](https://static.chemtradehub.com/structs/933/933756-31-1-7b0b.webp)



