SEPTEMBER 24, 2022 Journal Article Unraveling hydridic-to-protonic dihydrogen bond predominance in monohydrated dodecaborate clusters ( Read More )
SEPTEMBER 21, 2022 Journal Article Real-time equation-of-motion CC cumulant and CC Green's function simulations of photoemission spectra of water and water dimer ( Read More )
SEPTEMBER 21, 2022 Journal Article Reduced photothermal heating in diamonds enriched with H3 point defects ( Read More )
SEPTEMBER 21, 2022 Journal Article Implementation and validation of constrained density functional theory forces in the CP2K package ( Read More )
SEPTEMBER 21, 2022 Conference Paper ASAP: Automatic Synthesis of Area-Efficient and Precision-Aware CGRAs ( Read More )
SEPTEMBER 21, 2022 Journal Article Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs ( Read More )
SEPTEMBER 21, 2022 Conference Paper Towards Superior Software Portability with SHAD and HPX C++ Libraries ( Read More )
SEPTEMBER 21, 2022 Journal Article Computational Approaches for XANES, VtC-XES, and RIXS using Linear-Response Time-Dependent Density Functional Theory Based Methods ( Read More )
SEPTEMBER 21, 2022 Journal Article Deep Learning to Estimate Permeability using Geophysical Data ( Read More )
JULY 8, 2022 Journal Article Differentiable Predictive Control: Deep Learning Alternative to Explicit Model Predictive Control for Unknown Nonlinear Systems ( Read More )
JUNE 14, 2022 Conference Paper EQC: Ensembled Quantum Computing for Variational Quantum Algorithms ( Read More )
MAY 24, 2022 Journal Article Guanosine Dianions Hydrated by One to Four Water Molecules ( Read More )
MAY 24, 2022 Conference Paper Exploring the Use of Novel Spatial Accelerators in Scientific Applications ( Read More )
MAY 10, 2022 Journal Article Advanced theory and simulation to guide the development of CO2 capture solvents ( Read More )
APRIL 27, 2022 Conference Paper LC-MEMENTO: A Memory Model for Accelerated Architectures ( Read More )
APRIL 16, 2022 Journal Article Disordered, Sub-Nanometer Ru Structures on CeO2 are Highly Efficient and Selective Catalysts in Polymer Upcycling by Hydrogenolysis ( Read More )
APRIL 13, 2022 Journal Article Particle-based hematite crystallization is invariant to initial particle morphology ( Read More )
APRIL 9, 2022 Journal Article Isotope effects on the structural transformation and relaxation of deeply supercooled water ( Read More )
APRIL 1, 2022 Journal Article Electron and hole mobilities in bulk hematite from spin-constrained density functional theory ( Read More )