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List of works by Daniel G A Smith

Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field

scientific article published on 22 September 2021

Driving torsion scans with wavefront propagation

scientific article published on 01 June 2020

Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory

scientific article published on 01 March 2020

PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces

scientific article published on 08 July 2019

Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

scientific article published on 01 November 2018

Psi4 1.4: Open-source software for high-throughput quantum chemistry

scientific article published on 01 May 2020

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development.

scientific article

Sharing Data from Molecular Simulations

scientific article published on 11 October 2019

Stochastic resolution of identity second-order Matsubara Green's function theory

scientific article published on 01 July 2019

The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions.

scientific article published in October 2017

The CECAM electronic structure library and the modular software development paradigm

scientific article published on 01 July 2020

opt\_einsum - A Python package for optimizing contraction order for einsum-like expressions

scientific article published on 29 June 2018

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