surface enhanced Raman spectroscopynon-linear Raman spectroscopyThis contribution reports on the theoretical foundations of Raman spectroscopy. Since the discovery of the Raman effect in 1928, Raman spectroscopy
The large amount of methods used to approach this topic is an evidence of the interest it raised over the years, of the challenges it poses and of the different communities that are involved46. Rationalizing this huge amount of original theoretical works is the purpose of this review, which i...
The first-principles calculations, however, predict that under hydrostatic conditions a transition from the Ni 2In structure to the AlB 2 structure will occur at 115GPa. A comparison of the pressure-dependent volume yielded by the respective experimental and theoretical studies suggests that in many...
Catalysis of alloys : Classification,principles,and design for a variety of materials and reactions Chem. Rev., 123 (2023), p. 5859 CrossrefView in ScopusGoogle Scholar [7] C. Quilis, N. Mota, E. Millan, B. Pawelec, R.M. Navarro-Yerga Application of intermetallic compounds as catalysts...
et al. Raman-scattering measurements and first-principles calculations of strain-induced phonon shifts in monolayer 23. MJanozSe2n. P, Bhy. sM. R.,eGv.iBlleCno, nRd.,enGsa.lMazaktat,erZM., Matearu.lPtzhsycsh.,8J7. ,&1–W5.ahgntteprs,:M//d.oRi..oFrigr/s1t0a.n...
In this article, we combine quantized plasmon modes from experimental dielectric functions with electronic states from first principles density functional theory (DFT) to calculate the initial distribution of hot carriers in real materials. We first examine the direct electron excitations generated by the...
https://doi.org/10.1039/C3TA15358D Umar M, Nnadiekwe CC, Haroon M, Abdulazeez I, Alhooshani K, Al- Saadi AA, Peng Q (2022) A First-principles study on the multi- layer graphene nanosheets anode performance for boron-ion bat- tery. Nanomaterials 12. https:/...
David W. Oxtoby, H. Pat Gillis, Laurie J. Butler,Principles of Modern Chemistry(8th ed), Cengage Learning, 2015 Harry B. Gray,Chemical Bonds: An Introduction to Atomic and Molecular Structure(2nd ed), University Science Books, 1994
Successful application of crystal structure prediction to photomechanical crystals would enable first-principles design and optimization of this promising class of materials. Unfortunately, this effort faces two major challenges. First, instead of generating the landscape of candidate structures for a single...
However, the principles of this approach are in fact more general and we have reported in situ photochemistry with p-H2 for other geometries [28], [60]. Download: Download high-res image (171KB) Download: Download full-size image Fig. 1. (a) Typical laser pump, NMR probe experiment: ...