T.P. P Straatsma Contact straatsmatp@ornl.gov | 865.241.5864 All Publications Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes Special Topic on High Performance Computing in Chemical Physics A Nonorthogonal Configuration Interaction Approach to Singlet Fission in Perylenediimide Compounds Non-Orthogonal Configuration Interaction for Fragments The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry... Tutorial for Non-Orthogonal Configuration Interaction Fragment Studies Using GronOR Non-orthogonal Configuration Interaction Study on the Effect of Thermal Distortions on the Singlet Fission Process in Photoex... GronOR: Scalable and Accelerated Nonorthogonal Configuration Interaction for Molecular Fragment Wave Functions... On the role of dynamic electron correlation in non-orthogonal configuration interaction with fragments... From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape Pre-exascale accelerated application development: The ORNL Summit experience... NWChem: Past, Present, and Future... Pre-exascale accelerated application development: The ORNL summit experience GronOR: Massively Parallel and GPU-Accelerated Non-Orthogonal Configuration Interaction for Large Molecular Systems... Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Di... Chapter Three - Gronor Nonorthogonal Configuration Interaction Calculations at Exascale Transitioning NWChem to the Next Generation of Manycore Machines... Exascale Scientific Applications: Scalability and Performance Portability: About the Editors... Introduction to Exascale Scientific Applications: Programming Approaches for Scalability, Performance, and Portability... Molecular and Dissociative Adsorption of Water on (TiO2) n Clusters, n= 1 to 4... Key Links ORCID Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences