2025 Journal of Computational Chemistry doi: 10.1002/jcc.27521pmid: 39495637 The photochemical pathways of acetanilide and paracetamol were investigated using the XMS‐CASPT2 quantum chemical method and the cc‐pVDZ (correlation consistent polarized valence double‐ζ) basis set. In both compounds, the...
SDRP Journal of Computational Chemistry & Molecular Modelling (JCCMM) 2473-6260 2015创刊。免费阅览，...
Research Impact Score*: 17.3 Impact Factor: 3.7 SCIMAGO SJR: 1.028 SCIMAGO H-index: 323 Research Ranking (Chemistry) 27 Research Ranking (Materials Science) 30 Number of Best scientists*: 2230 Documents by best scientists*: 3500 Journal...
Solvation, Molecule, Hydrogen bond and Ab initio are some topics wherein Computational chemistry research discussed in it have an impact. The studies on Medicinal chemistry discussed can also contribute to research in the domains of Inorganic chemistry, Reaction rate constant, Reactivity (chemistry) ...
In the molecular modeling of EDLs, the constant charge method (CCM) is valued for its computational efficiency but fails to maintain electrode equipotentiality, unlike the more resource-intensive constant potential method (CPM), which can lead to inaccuracies. However, in certain scenarios, CCM ...
The success of hybrid membrane construction creates a new direction for simultaneously improving their hydrogen separation performance and CO2 resistance stability. Overlooked impact of precursor mixing: Implications in the electrochemical performance of battery electrode materials JinHa Shim, Jin Ho Bang ...
To determine the impact of the Ni-atom on the MoS2 surface, first-principles computations were performed. Further, it was examined for electronic band structure, the pro-jected density of states (PDOS) and Bader charge transfer analyses. ...
Journal of Energy Chemistry在2019年进入中科院化学综合类1区,本年度的影响因子也会有很大幅度提高,潜力巨大。此外,Journal of Materials Science & Technology和Chinese Journal of Catalysis也表现不错,稳中有升,预计影响因子进步明显。唐本忠院士作为主编的Materials Chemistry Frontiers去年被Web of Science的核心数据库...
SCI-E and Scopus-indexed journal publishing original research and reviews on drug discovery, protein modelling, and applications of AI and computational chemistry to biological problems and diseases
Although some classical computational methods can facilitate material development, they typically require complex mathematical approximations and manual feature screening processes, which have certain subjectivity and one-sidedness, limiting the performance of the model. In order to alleviate the above ...