比如aug-cc-pVDZ计算苯二聚体,若将氢的弥散函数去掉对结果影响甚微。若是结构优化,由于对基组和理论方法不如能量敏感,进一步将碳的d弥散函数去掉甚至都对结果没太大影响。一些省时技巧的讨论可以参考Review in Computational Chemistry vol.26第一章。上文中涉及的maug-cc-pVDZ是在aug-cc-pVDZ的基础上砍掉多余的弥...
Computational chemistry has been very useful to study the properties of explosives and molecular interactions between explosives and different types of soils. In this work, we used a computational treatment to calculate the properties of 2,4,6-trinitrotoluene (TNT) and its interactions with clay mine...
E. ShobhanaR. KannanR. KesavasamyB. BabuP. ThirumoorthiInternational Conference on Physics and Chemistry of Materials in Novel Engineering Applications: PCMNEA2020, KCT.Coimbatore, India.6-7 February 2020
Fig. 7 Results for the two-electrode setup within CIP-DFT. Marko M. Melanderet al. from the Department of Chemistry, University of Jyväskylä, presented a more general GCE-DFT approach, in which the electrochemical potential rather than Fermi level is explicitly controlled. The authors devel...
The catalytic activity and catalyst recovery of two heterogenized ruthenium-based precatalysts (H and NO2(4)) in diene ring-closing metathesis have been st... X Solans‐Monfort,R Pleixats,M Sodupe - Chemistry - A European Journal 被引量: 86发表: 2010年 DFT studies of the methyl exchange...
polarons represent an exciting field of research with profound impact in different disciplines ranging from physics to chemistry and material science. Specifically, small polarons, whose wave function is spatially confined within a few Å around their trapping site, can travel through the material fo...
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner. dft vasp computational-chemistry defects ab-initio semicond...
BSSL Coitiño - 《Computational & Theoretical Chemistry》 被引量: 0发表: 2011年 A Personal Account on Inorganic Reaction Mechanisms The presented Review is focused on the latest research in the field of inorganic chemistry performed by the van Eldik group and his collaborators. The firs... ...
2023, Annual Reports in Computational Chemistry Citation Excerpt : A variety of physical and chemical properties of biofuels could be estimated with the help of DFT calculations, such as the enthalpy of combustion, enthalpy of vaporization, enthalpy of formation, cetane number, boiling point, and va...
View PDFView articleView in Scopus [40] N. Bresciani-Pahor, M. Calligaris, G. Nardin, L. Randaccio J. Chem. Soc., Dalton Trans. (1982), pp. 2549-2551 View in Scopus [41] F. Jensen, Introduction to Computational Chemistry, John Wiley & Sons, 3rd Edition, ISBN: 978-1-118-82599-...