JANUARY 15, 2025 Journal Article WFOT: a Wave Function Overlap Tool Between Single- and Multi-Reference Electronic Structure Methods for spectroscopy Simulation ( Read More )
JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
JANUARY 8, 2025 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 3, 2025 Journal Article The role of the iron and steel sector in achieving net zero U.S. CO2 emissions by 2050 ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 20, 2024 Journal Article Feasibility of peak temperature targets in light of institutional constraints ( Read More )
DECEMBER 20, 2024 Journal Article Pathways for the US food processing sector under economy-wide net zero in a multisector dynamic framework ( Read More )
DECEMBER 19, 2024 Journal Article An Integrated and Iterative Multiscale Modeling Framework for Robust Capacity Expansion Planning ( Read More )
DECEMBER 13, 2024 Report Scalable Control Co-design for Resilient-by-Design Cyber Physical Systems ( 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 Assessment of the impacts of renewable energy variability in long-term decarbonization strategies ( 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 Report Developing Capabilities in Physical and Computational Sciences ( 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 The gas phase protonation sites of six naturally occurring nicotinoids ( Read More )
OCTOBER 1, 2024 Journal Article The hydrogen economy can reduce costs of climate change mitigation by up to 22% ( 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 19, 2024 Journal Article Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities ( Read More )
SEPTEMBER 19, 2024 Conference Paper Per-phase Phasor Modeling of GFL and GFM Inverters for Distribution System Dynamic Studies ( Read More )
SEPTEMBER 19, 2024 Conference Paper Modeling and Validation of a Residential Multi-Functional Variable Refrigerant Flow Heat Pump System with Heat Recovery ( Read More )