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An in-principle exact working equation to compute electronic affinity and ionization Fukui functions is derived within the $N$-centered (Nc) ensemble extension of density functional theory (DFT). It circumvents the kernel derivative…
We carry out large scale {\sl ab initio} calculations of Raman scattering activities and Raman-active frequencies (RAFs) in ${\rm C}_{48}{\rm N}_{12}$ aza-fullerene. The results are compared with those of ${\rm C}_{60}$. Twenty-nine…
We present the development and performance of a Fourier transformation (FT) based Raman spectrometer working with visible laser (532 nm) excitation. It is generally thought that FT-Raman spectrometers are not viable in the visible range…
The magnetic dilution of Vanadyl phthalocyanine (VOPc) within the isostructural diamagnetic Titanyl phthalocyanine (TiOPc) affords promising molecular spin qubit platforms for solid-state quantum computing. The development of quantitative…
In this study, we combined the surface-enhanced Raman scattering (SERS) with density functional theory (DFT) calculations to investigate the SERS spectra of lanthanide (Ln)-citrate complexes (Ln = La, Ce, Pr, Nd, Sm, Eu, and Gd) under 488,…
Raman spectroscopy uses light scattering to extract information on low-energy excitations of solids. The Raman process is described by diagrams which are fourth order in the light-matter interaction, and in particular the resonant…
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…
Strain is prominent in fabricated samples of two-dimensional semiconductors and it also serves as an exploitable tool for engineering their properties. However, quantifying strain and characterizing its spatially inhomogeneous distribution…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
Two-magnon Raman scattering provides important information about electronic correlations in the insulating parent compounds of high-$T_c$ materials. Recent experiments have shown a strong dependence of the Raman signal in $B_{1g}$ geometry…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
Using the atom-atom potentials method, we have calculated the low-frequency Raman spectra of molecular crystal model with elements of disorder (Poly-Methyl-Methacrylate) PMMA that has a flexible molecule. Based on the results the coupling…
Vibrational properties of inclusion complexes with cyclodextrins are studied by means of Raman spectroscopy and numerical simulation. In particular, Raman spectra of the non-steroidal, anti-inflammatory drug indomethacin undergo notable…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
The micro-Raman scattering response of a graphene-like location on the surface of bulk natural graphite is investigated both at $T=\unit{4.2}{K}$ and at room temperature in magnetic fields up to 29 T. Two different polarization…
Based on a combination of cluster dynamical mean field theory (DMFT) and density functional calculations, we calculated the angle-integrated spectral density in the layered $s=1/2$ quantum magnet TiOCl. The agreement with recent…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material properties, e.g., polarizabilities, dielectric constants, and…