Daniel G. A. Smith
Sustainable Sciences Institute(US)
Publications by Year
Research Areas
Machine Learning in Materials Science, Advanced Chemical Physics Studies, Protein Structure and Dynamics, Computational Drug Discovery Methods, Spectroscopy and Quantum Chemical Studies
Most-Cited Works
- → Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability(2017)1,217 cited
- → P SI4 1.4: Open-source software for high-throughput quantum chemistry(2020)948 cited
- → Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory(2016)535 cited
- → Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field(2021)165 cited
- → P si 4N um P y : An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development(2018)153 cited
- → The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions(2017)129 cited
- → opt\_einsum - A Python package for optimizing contraction order for einsum-like expressions(2018)110 cited
- → Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science(2018)102 cited
- → #COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol(2022)90 cited
- → The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data(2020)89 cited