T.P. Straatsma Contact 865.241.5864 | STRAATSMATP@ORNL.GOV All Publications Nonorthogonal Configuration Interaction for Singlet Fission: Beyond the Dimer Special Topic on High Performance Computing in Chemical Physics Comparison of Computational Strategies for the Calculation of the Electronic Coupling in Intermolecular Energy and Electron Transport Processes 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 Photoexcited Pure and B,N-Doped Pentacene Crystals 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 Dioxide in the Mg-MOF-74 Metal–Organic Framework 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 Organizations Computing and Computational Sciences Directorate National Center for Computational Sciences
