DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
NOVEMBER 18, 2024 Journal Article Challenges and Opportunities in Deep Reinforcement Learning with Graph Neural Networks: A Comprehensive review of Algorithms and Applications ( Read More )
NOVEMBER 18, 2024 Journal Article RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( Read More )
NOVEMBER 18, 2024 Journal Article Affinity of Nicotinoids to a Model Nicotinic Acetylcholine Receptor (nAChR) Binding Pocket in the Human Brain ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( Read More )
NOVEMBER 18, 2024 Report Developing Capabilities in Physical and Computational Sciences ( Read More )
NOVEMBER 18, 2024 Journal Article Distributionally Robust Variational Quantum Algorithms with Shifted Noise ( Read More )
SEPTEMBER 27, 2024 Journal Article Experimental and Computational Study of Pyrogenic Carbonaceous Matter Facilitated Hydrolysis of 2,4- Dinitroanisole (DNAN) ( Read More )
SEPTEMBER 27, 2024 Journal Article Excited-state downfolding using ground-state formalisms ( Read More )
SEPTEMBER 19, 2024 Journal Article Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities ( Read More )
SEPTEMBER 19, 2024 Journal Article Abatement of Ionizing Radiation for Superconducting Quantum Devices ( Read More )
SEPTEMBER 19, 2024 Journal Article QC-GN2oMS2: a Graph Neural Net for High Resolution Mass Spectra Prediction ( Read More )
AUGUST 14, 2024 Journal Article A Stress-Induced Source of Phonon Bursts and Quasiparticle Poisoning ( Read More )
AUGUST 7, 2024 Conference Paper Red-QAOA: Efficient Variational Optimization through Circuit Reduction ( Read More )
AUGUST 6, 2024 Conference Paper Picasso: Memory-Efficient Graph Coloring Using Palettes With Applications in Quantum Computing ( Read More )
AUGUST 2, 2024 Journal Article Accelerating Computational Materials Discovery with Machine Learning and Cloud High-Performance Computing: from Large-Scale Screening to Experimental Validation ( Read More )
AUGUST 2, 2024 Journal Article Qutrit Circuits and Algebraic Relations: A Pathway to Efficient Spin-1 Hamiltonian Simulation ( Read More )
AUGUST 2, 2024 Journal Article Leveraging Curvature on N-Doped Carbon Materials for Hydrogen Storage ( Read More )
JULY 31, 2024 Journal Article Additive Molar Volumes in Amorphous Ca/Sr Carbonate Solid Solutions ( Read More )