Benjamin P. Pritchard
Molecular Sciences Software Institute(US)Virginia Tech(US)
Publications by Year
Research Areas
Machine Learning in Materials Science, Protein Structure and Dynamics, Advanced Chemical Physics Studies, Computational Drug Discovery Methods, Natural Products and Biological Research
Most-Cited Works
- → New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community(2019)2,202 cited
- → 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
- → SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials(2023)148 cited
- → Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science(2018)102 cited
- → The MolSSI QCA rchive project: An open‐source platform to compute, organize, and share quantum chemistry data(2020)89 cited
- → Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry(2020)89 cited
- → Calculation of molecular g-tensors using the zeroth-order regular approximation and density functional theory: expectation value versus linear response approaches(2011)75 cited
- → Calculation of the Vibrationally Resolved, Circularly Polarized Luminescence of d‐Camphorquinone and (S,S)‐trans‐β‐Hydrindanone(2010)64 cited
- → Single-ion 4f element magnetism: an ab-initio look at Ln(COT)2−(2015)57 cited