NWChem: Past, present, and future

• Circular dichroism in the photoelectron angular distribution of achiral molecules

  2026 Physical Review Research article Physics and Astronomy Laser-Matter Interactions and Applications Open access

  1

  citations
• Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

  2025 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access

  24

  citations
• Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography

  2022 ACS Nano article Materials Science Electron and X-Ray Spectroscopy Techniques Open access

  8

  citations
• Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCE ngine ): Automation and interoperability among computational chemistry programs

  2021 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access

  52

  citations
• Common workflows for computing material properties using different quantum engines

  2021 npj Computational Materials article Materials Science Machine Learning in Materials Science Open access

  40

  citations

5 results