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Journal of Computational Chemistry|July 24, 2010
Comment on "A stationary-wave model of enzyme catalysis" by Carlo CanepaRichard Lonsdale, Jeremy N Harvey, Frederick R Manby, et al.Journal of Chemical Theory and Computation|August 21, 2012
A Simple, Exact Density-Functional-Theory Embedding SchemeFrederick R Manby, Martina Stella, Jason D Goodpaster, et al.Journal of Computational Chemistry|February 4, 2010
A massively multicore parallelization of the Kohn-Sham energy gradientsPhilip Brown, Christopher J Woods, Simon McIntosh-Smith, et al.The Journal of Chemical Physics|October 2, 2020
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital featuresZhuoran Qiao, Matthew Welborn, Animashree Anandkumar, et al.The Journal of Chemical Physics|May 17, 2014
Accurate and systematically improvable density functional theory embedding for correlated wavefunctionsJason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.The Journal of Chemical Physics|March 11, 2006
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factorFrederick R Manby, Hans-Joachim Werner, Thomas B Adler, et al.Accounts of Chemical Research|April 11, 2019
Projection-Based Wavefunction-in-DFT EmbeddingSebastian J R Lee, Matthew Welborn, Frederick R Manby, et al.The Journal of Chemical Physics|July 19, 2013
Accurate basis set truncation for wavefunction embeddingTaylor A Barnes, Jason D Goodpaster, Frederick R Manby, et al.Journal of the American Chemical Society|April 10, 2012
The phenoxyl radical-water complex--a matrix isolation and computational studyWolfram Sander, Saonli Roy, Iakov Polyak, et al.The Journal of Chemical Physics|December 20, 2012
Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexesJason D Goodpaster, Taylor A Barnes, Frederick R Manby, et al.Pageof 12