APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
FEBRUARY 14, 2025 Journal Article Provincial-Scale Assessment of Direct Air Capture to Meet China’s Climate Neutrality Goal Under Limited Bioenergy Supply ( Read More )
FEBRUARY 13, 2025 Journal Article The impact of regional resources and technology availability on carbon dioxide removal potential in the United States ( Read More )
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JANUARY 15, 2025 Journal Article The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces ( Read More )
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 )
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DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 3, 2024 Journal Article Maximizing Marine Carbon Removal by Coupling Electrochemical and Biological Methods ( 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 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 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 )
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 )