Related papers: An Extended Mixed Quantum/Classical Approach for Q…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
Refractive index is a fundamental optical property of powder and a key input to the measurement of the size distribution using light scattering and the measurement of the absorption and scattering coefficients using diffuse reflectance…
Spectral properties of chromophores are used to probe complex biological processes in vitro and in vivo, yet how the environment tunes their optical properties is far from being fully understood. Here we present a method to calculate such…
A new approach to multi-dimensional quantum scattering by the infinite order discrete variable representation is presented. Determining the expansion coefficients of the wave function at the asymptotic regions by the solution of the…
We model, simulate, and analyze the intramolecular modes of liquid H2O and D2O to elucidate how energy excitation, relaxation, and vibrational dephasing interplay through anharmonic mode-mode coupling. Our analysis employs two-dimensional…
The determination of the nonlinear optical coefficient \( n_2 \) of pure water is of great interest for applications such as imaging biological systems, performing femtosecond laser surgery, and underwater ablation. Traditionally, probing…
Ionization and excitation of water molecules in intense laser pulses is studied theoretically by solving the three-dimensional time-dependent electronic Schr\"odinger equation within the single-active-electron approximation. The possibility…
We describes a new approach for performing quantitative structure-factor analysis and density measurements of liquids using x-ray diffraction with a pink-spectrum x-ray source. The methodology corrects for the pink beam effect by performing…
The values of the nonlinear refractive index coefficient for various materials in the terahertz frequency range exceed the ones in both visible and NIR ranges by several orders of magnitude. We report the direct measurement of the nonlinear…
We present and discuss a new computationally inexpensive method to study, within the single active electron approximation, the interaction of a complex system with an intense ultrashort laser pulse. As a first application, we consider the…
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…
Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters…
Infrared (IR) spectroscopy can be used as an important and effective tool for probing periodic networks of quantum wires or nanotubes (quantum crossbars, QCB) at finite frequencies far from the Luttinger liquid fixed point. Plasmon…
Based on the classical Lorentz model of the index of refraction, a new method is presented for the extraction of the complex index of refraction from the extinction efficiency of homogeneous and layered dielectric spheres that…
The complex Kohn variational method is extended to compute light-driven electronic transitions between continuum wavefunctions in atomic and molecular systems. This development enables the study of multiphoton processes in the perturbative…
Within the last decade microscopic multiphase flows have gained broad interest. An exact understanding of the underlying hydrodynamic interrelations is the key for successful reactor layout and reaction control. To examine the local…
We explore by means of modeling how absorptive-dispersive mixing between the second- and third-order terms modify the imaginary chi(2)total responses from air/water interfaces under conditions of varying charge densities and ionic strength.…
We present an analytic model of the refractive index for matter waves propagating through atomic or molecular gases. The model, which combines a WKB treatment of the long range attraction with the Fraunhofer model treatment of the short…
The nonlinear optical response of materials under high-intensity electromagnetic fields is key to advancing THz optical technologies. This study introduces a theoretical approach to estimate the nonlinear refractive index coefficient n2 of…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…