APRIL 23, 2025 Journal Article Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method ( Read More )
APRIL 11, 2025 Journal Article Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green's functions ( Read More )
APRIL 8, 2025 Journal Article Pairing a global optimization algorithm with EXAFS to characterize lanthanide structures in solution ( Read More )
APRIL 1, 2025 Journal Article Hepatic SerpinA1 Improves Energy and Glucose Metabolism through Regulation of Preadipocyte Proliferation and UCP1 Expression ( Read More )
MARCH 7, 2025 Journal Article Introducing Molecular Hypernetworks for Discovery in Multidimensional Metabolomics Data ( Read More )
MARCH 6, 2025 Journal Article Electronic structure simulations in the cloud computing environment ( Read More )
FEBRUARY 26, 2025 Journal Article Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node ( Read More )
FEBRUARY 12, 2025 Journal Article Annotation of DOM metabolomes with an ultrahigh resolution mass spectrometry molecular formula library ( Read More )
FEBRUARY 4, 2025 Journal Article Structural, functional, and regulatory evaluation of a cysteine post-translationally modified Gcn5-related N-acetyltransferase ( Read More )
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 Conference Paper CHEMREASONER: Heuristic Search over a Large Language Model’s Knowledge Space using Quantum-Chemical Feedback ( Read More )
JANUARY 8, 2025 Journal Article Machine Learning Prediction of Nitric Acid Extraction Behavior in PUREX Process ( Read More )
DECEMBER 28, 2024 Journal Article The Natural Products Magnetic Resonance Database (NP-MRD) for 2025 ( Read More )
DECEMBER 27, 2024 Journal Article NCAP: Noncanonical Amino Acid Parameterization Software for CHARMM Potentials ( Read More )
DECEMBER 10, 2024 Journal Article PeakQC: A Software Tool for Omics-Agnostic Automated Quality Control of Mass Spectrometry Data ( Read More )
NOVEMBER 18, 2024 Journal Article The gas phase protonation sites of six naturally occurring nicotinoids ( 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 RT-EOM-CCSD Calculations of Inner and Outer Valence Ionization Energies and Spectral Functions ( Read More )
NOVEMBER 18, 2024 Journal Article Environment-specific virocell metabolic reprogramming ( Read More )