699 citations · 758 across the 2 of their papers we have counts for
5 papers
NWChem: Past, Present, and Future
E. Aprà, E. J. Bylaska, W. A. de Jong +111
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts…
A Simplified Approach to Simulating Raman Spectra from Ab Initio Molecular Dynamics
Edoardo Aprà, Ashish Bhattarai, Eric Baxter +3
We describe a simplified approach to simulating Raman spectra using ab initio molecular dynamics (AIMD) calculations. Our protocol relies on on-the-fly calculations of approximate…
Double Core Hole Valence-to-Core X-ray Emission Spectroscopy: A Theoretical Exploration Using Time-Dependent Density Functional Theory
Yu Zhang, Uwe Bergmann, Robert W. Schoenlein +2
With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes simultaneously at the same or different atomic sites in a molecule has now bec…
Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds
D. R. Mortensen, G. T. Seidler, J. J. Kas +4
We report measurement of the valence-to-core (VTC) region of the K-shell x-ray emission spectra from several Zn and Fe inorganic compounds, and their critical comparison with sever…
The Role of Cytosine Methylation on Charge Transport through a DNA Strand
Jianqing Qi, Niranjan Govind, M. P. Anantram
Cytosine methylation has been found to play a crucial role in various biological processes, including a number of human diseases. The detection of this small modification remains c…