JUNE 12, 2025 Research Highlight More Accurate Green’s Function Simulations A new time-dependent wavefunction formulation for the cumulant Green’s functions can produce more accurate simulations. ( Read More )
JUNE 2, 2025 Research Highlight Neural Networks for Evaluating Effective Interactions Neural networks techniques enable the efficient capture of electron correlation effects in reduced-dimensionality spaces. ( Read More )
MAY 23, 2025 Research Highlight Unleashing Quantum Computing for Quantum Chemistry from Constrained Optimization Developing a new scheme to more efficiently solve quantum chemistry problems. ( Read More )
JANUARY 17, 2025 Article The Youth Are Our Future: Mentor Mariefel Olarte Invests in Interns PNNL chemical engineer Mariefel Olarte shares passion for mentoring students and the next-generation workforce. ( Read More )
JANUARY 17, 2025 Article Democratizing Computational Chemistry with the Cloud PNNL Program Development Office Director Karl Mueller explains how the TEC4 project seeks to make advanced chemical computations accessible to all. ( Read More )
JANUARY 14, 2025 Research Highlight Porting Scalable Computational Chemistry to Cloud Computing Electronic structure codes in a cloud environment can enable efficient computational chemistry simulations. ( Read More )
JANUARY 10, 2025 Article New AI Agent Connects Computer Reasoning with Chemistry CACTUS provides AI-powered cheminformatics for autonomous science. ( Read More )
DECEMBER 10, 2024 Research Highlight Polaritonic Chemistry with the Density Matrix Renormalization Group Method Pacific Northwest National Laboratory researchers developed a new theoretical method for studying highly correlated systems. ( Read More )
NOVEMBER 7, 2024 Article Longtime PNNL Collaborator Received Nobel Prize University of Washington Professor David Baker won the 2024 Nobel Prize in Chemistry for computational protein design. ( Read More )
AUGUST 22, 2024 Article Novel Computing Tool Learns the Language of Chemistry ChemReasoner combines decades of chemistry knowledge with large language models to propose strategies for effective new catalysts. ( Read More )
JUNE 3, 2024 Research Highlight Developing New Computational Methods for Atomic-to-Mesoscale Chemistry A new study demonstrates a hybrid model that can simulate part of a system at the molecular scale and other parts at larger scales in a computationally efficient manner, providing greater simulation flexibility. ( Read More )
APRIL 25, 2024 Article Co-Designing the Future of Computational Chemistry New research informs the development of foundational models for computational chemistry through hardware-software co-design. ( Read More )
