Our perspective on Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods is out in Physical Chemistry Chemical Physics!

In this work, we give a short perspective from the point of view of our experiences in the development and application of Gaussian basis set based LR-TDDFT methods for X-ray spectroscopies in the NWChem computational chemistry program.

Our work in collaboration with Dr. Niri Govind (PNNL), the Garavelli Group (University of Bologna, Italy) and the Cerullo Group (Polytechnic University of Milan, Italy) is out in The Journal of Chemical Theory and Computation!

In this work, we explore the applicability of excited states obtained from TDDFT in the description of nonlinear optical responses by employing the pseudo-wavefunction approach, and provide benchmarks against highly accurate RASSCF/RASPT2 calculations and experiment.

Our work in collaboration with Dr. Niri Govind (PNNL) and the Mukamel group (UC Irvine) is out in The Journal of Physical Chemistry Letters!

In this work, we apply Resonant Stimulated X-Ray Raman Spectroscopy to investigate the ultrafast electron dynamics of mixed-valence manganese complexes.

Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington), and the Mukamel group (UC Irvine) is out in Chemical Science!

In this work, we demonstrate how optical cavities can be exploited to control both valence- and core-excitations in aqueous ferricyanide.

Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington) and Dr. Elisa Biasin et al. (SLAC National Accelerator Laboratory) is out in The Journal of Chemical Theory and Computation!

In this work, we present a simplified time-dependent density-functional theory framework to simulate valence-to-core resonant inelastic X-ray spectroscopy in transition metal complexes without the need to solve costly quadratic-response equations.

Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Shaul Mukamel (UC Irvine), and the Garavelli Group (University of Bologna, Italy) is out in The Journal of Computational Chemistry!

In this work, we introduce iSPECTRON, a program that interfaces the SPECTRON code for the simulation of linear and non-linear spectroscopies with standard quantum chemistry packages.

Our work in collaboration with Dr. Niri Govind (PNNL), Prof. Munira Khalil (University of Washington) and Dr. Elisa Biasin et al. (SLAC National Accelerator Laboratory) is out in Chemical Science!

In this work, we use valence-to-core resonant inelastic X-ray spectroscopy and time-dependent density functional theory calculations to explore the bonding of solvated ruthenium model complexes.