2 V Milman etal/Journal of MolecularStructure:THEOCHEMxxx(2010)xxx–xxx by using for example time-dependent DFT or many-body perturba- the core region is required to obtain an accurate matrix element.tion theory. Secondly, the on-the-,y generation of ultrasoft pseudopotentials ...
Molecular structure and internal dynamics of the antioxidant 2,6-di-tert-butylphenol Wenqin Li, Assimo Maris, Sonia Melandri, Alberto Lesarri, Luca Evangelisti 15 January 2024 Article 136910 View PDF select article Deciphering the structure-property relationship and antioxidant mechanisms of Trehalose –...
Journal of Molecular Structure 1110 (2016) 91e96 intermolecular interactions of hydrogen bonding between CL-20 and DNT molecules in the cocrystal were investigated and confirmed by infrared and Raman spectroscopy. 2. Experimental 2.1. Materials Powdered ε eCL-20 and 2,5-DNT was obtained from ...
A comprehensive understanding of the molecular structure of emerging nanomaterials for green hydrogen generation Guest editors: Ankit Verma, Luca L. Evangelisti, Pawan Kumar The increasing demand for the clean and sustainable energy has led to development of various methods for the hydrogen production. ...
Applications of charge-density analysis to the rational design of molecular materials: A mini review on how to engineer optical or magnetic crystals Leonardo H.R. Dos Santos 5 March 2020 Article 127431 select article Crystal structure, spectroscopic studies, DFT calculations, cyclic voltammetry and bi...
A comprehensive understanding of the molecular structure of emerging nanomaterials for green hydrogen generation Guest editors: Ankit Verma, Luca L. Evangelisti, Pawan Kumar The increasing demand for the clean and sustainable energy has led to development of various methods for the hydrogen production. ...
JOURNAL OF MOLECULAR STRUCTURE Your Paper Your Way We now differentiate between the requirements for new and revised submissions. You may choose to submit your manuscript as a single Word or PDF file to be used in the refereeing process. Only when your paper is at the revision stage, will yo...
This issue of the Journal of Molecular Structure contains a collection of selected papers presented during the Seventh International Symposium on Two-Dimensional Correlation Spectroscopy (2DCOS-7), held in Seoul, Korea from August 21st to 24th, 2013. 注:合集上传到了百度云,链接为http://pan.baidu....
Journal of Molecular Structure: THEOCHEM 2007, 803, 29–38. Mishra, M. K.; Desiraju, G. R.; Ramamurty, U.; Bond, A. D. Studying microstructure in molecular crystals with nanoindentation: intergrowth polymorphism in felodipine. Angewandte Chemie International Edition 2014, 53, 13102–13105....
Molecular Structure of Nucleic Acids A Structure for Deoxyribose Nucleic Acid 热度: Supramolecular architectures in crystals of melamine and aromatic carboxylic acids Genivaldo Julio Perpétuo a , Jan Janczak b, * a Departamento de Física, Instituto de Ciências Exatas e Biológicas, Universidade Federal...