Journal of Chemical Theory and Computation
基本情報
The Journal of Chemical Theory and Computation is a bi-weekly peer-reviewed journal that publishes papers on new theories, methodology in quantum electronic structure, molecular dynamics, and statistical mechanics and/or their important applications. Specific topics include but are not limited to: Advances in ab initio quantum mechanics, density functional theory Molecular dynamics and Monte Carlo simulations Ab initio dynamics for chemical reactions Solvation models QM/MM methods for complex chemical processes New theories for quantum computers and their chemical applications Artificial Intelligence, machine learning, data science for chemical theory and computation Computational chemistry packages that present innovative methods Design and properties of new materials and bio-molecular systems Novel theories and applications in surface science Biomolecular dynamics for protein folding/phase separation
CiteScore
| 分野 | ランク | パーセンタイル |
|---|---|---|
ChemistryPhysical and Theoretical Chemistry |
23 / 189 | 88% |
ジャーナル統計
投稿情報
収録タイプ:
Perspectives
Letters
関連論文
The dilemma between acid and base catalysis in the synthesis of benzimidazole from o-phenylenediamine and carbon dioxide‡
Martin Hulla, Simon Nussbaum, Alexy R. Bonnin, Paul J. Dyson
DOI: 10.1039/C9CC06156H
Insights into the mechanism of photosynthetic H2 evolution catalyzed by a heptacoordinate cobalt complex
Fiorella Lucarini, Jennifer Fize, Adina Morozan, Mirco Natali, Mariachiara Pastore, Vincent Artero, Albert Ruggi
DOI: 10.1039/C9SE00434C
Performance of electrode-supported silica membrane separators in lithium-ion batteries
Kishen Rafiz, Y. Jin, Y. S. Lin
DOI: 10.1039/C9SE00826H
Engineering nanoporous organic frameworks to stabilize naked Au clusters: a charge modulation approach
Chengcheng Tian, Xiang Zhu, Huize Wang, Hai Wang, Carter W. Abney, Ning Zhang
DOI: 10.1039/C8CC02966K
Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
Johannes Habermehl, Djawed Nauroozi, Miłosz Martynow, Yury E. Vilk, Radim Beranek, Julien Guthmuller, Sven Rau
DOI: 10.1039/C9SE00304E
An elemental S/P photocatalyst for hydrogen evolution from water under visible to near-infrared light irradiation
Qiuyan Cao, Minna Guo, Jing Cao, Haili Lin, Yong Chen, Shifu Chen
DOI: 10.1039/C9CC05952K
Facile room-temperature growth of nanostructured CuBi2O4 for selective electrochemical reforming and photoelectrochemical hydrogen evolution reactions
Chia-Yu Lin, Shao-Yu Lin, Ming-Chun Tsai, Cheng-Hsien Wu
DOI: 10.1039/C9SE00558G
Visible light-driven cross-coupling reactions of alkyl halides with phenylacetylene derivatives for C(sp3)–C(sp) bond formation catalyzed by a B12 complex
Li Chen, Yohei Kametani, Kenji Imamura, Tsukasa Abe, Yoshihito Shiota, Kazunari Yoshizawa, Yoshio Hisaeda, Hisashi Shimakoshi
DOI: 10.1039/C9CC06185A
Permselective ion electrosorption of subnanometer pores at high molar strength enables capacitive deionization of saline water
Luca Cervini
DOI: 10.1039/C9SE00996E