Research Highlights
New science, technologies needed for United States national security, understanding how basic forces operating at the atomic level manifest themselves in the properties of matter at the macroscopic level.
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Brief summaries of complete reports on the findings of research project
- Breakthrough accuracy in semi-empirical quantum chemistry via deep learning (May 2022)
- Microstructural Evolution and Friction at Sliding Metal Interfaces (May 2022)
- Heat Transport in High Explosive Crystals (November 2021)
- Is Polaron formation effective in Halide Perovskites? (May 2020)
- Tuning Electronic Structure in Layered Perovskites with Organic Spacer Substitution (December 2019)
- A Quantum Annealer Eigensolver (QAE) is Developed and Implemented on LANL’s D-Wave Machine to Compute Molecular Vibrational Spectra (October 2019)
- Outsmarting quantum chemistry through transfer learning (June 2019)
- Outstanding Radiation Resistance of Tungsten-based High Entropy Alloys (April 2019)
- Computational Characterization of Protein Allosteric Pathways (January 2019)
- Ab-Initio Stopping power in the warm dense matter regime by Orbital-free Time Dependent DFT (October 2018)
- Unsupervised phase mapping of X-ray diffraction data by nonnegative matrix factorization integrated with custom clustering (August 2018)
- Magpie: Reliable high explosive equation of state (August 2018)
- Shining light on excited-state dynamics in perovskite materials (June 2018)
- Natural descriptors for materials dynamics (April 2018)
- Colloids give insights into new dynamic forms of matter (April 2018)
- New machine learning algorithms: A suite of one patent and two publications (March 2018)
- Shining light on functionalized carbon nanotube emission (February 2018)
- Computing light induced molecular dynamics (February 2018)
- Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics (September 2017)
- Evaluating the role of coherent delocalized phonon-like modes in DNA cyclization (August 2017)
- Simulation reveals universal signature of chaos in ultracold reactions (July 2017)