Using Gaussian process regression to simulate the vibrational Raman spectra of molecular crystals
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Infrared and Raman spectroscopies are ubiquitous techniques employed in many experimental laboratories, thanks to their fast and non-destructive nature able to capture materials' features as spectroscopic fingerprints. Nevertheless, these measurements freq ...
Monolithic integration of InSb on Si could be a key enabler for future electronic and optoelectronic applications. In this work, we report the fabrication of InSb metal-semiconductor-metal photodetectors directly on Si using a CMOS-compatible process known ...
Theoretical and computational approaches to the study of materials and molecules have, over the last few decades, progressed at an exponential rate. Yet, the possibility of producing numerical predictions that are on par with experimental measurements is t ...
Molecular hydrogen adsorbed on graphene was investigated by analyzing rotational excitation spectra obtained with a gate-tunable scanning tunneling microscope (STM). Through the shift of the rotational excitation energy, the tunability of physisorbed H2 on ...
Nature is abundant in material platforms with anisotropic permittivities arising from symmetry reduction that feature a variety of extraordinary optical effects. Principal optical axes are essential characteristics for these effects that define light-matte ...
State-to-state molecule/surface scattering experiments prepare the incident molecules in a specific quantum state and measure the quantum state distribution of the scattered molecules. The comparison of state resolved experiments with theory can serve as s ...
In this work, we use periodic density functional theory(periodic DFT) to rigorously assign vibrational spectra measured on nanorough wet-processed hydrogenated Si(111) surfaces. We compare Si(111)-(1x1) surfaces etched by dilute HF and NH4F, featuring two ...
Machine learned interatomic interaction potentials have enabled efficient and accurate molecular simulations of closed systems. However, external fields, which can greatly change the chemical structure and/or reactivity, have been seldom included in curren ...
In this work, the emergence of polarization and electro-mechanical coupling in Pb(Mg1/3Nb2/3)O3 and Pb(Mg1/3Nb2/3)O3 â PbTiO3 was investigated by means of thermally stimulated current, and nonlinear dielectric and electro-mechanical measurements. The pre ...
Dielectrophoresis (DEP) is a versatile tool for the precise microscale manipulation of a broad range of substances. To unleash the full potential of DEP for the manipulation of complex molecular-sized particulates such as proteins requires the development ...