Frederick R. Manby

According to our database, Frederick R. Manby authored at least 9 papers between 2002 and 2023.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of three.

2023

#COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol.

Abigail C. Dommer, Lorenzo Casalino, Fiona L. Kearns, Mia Rosenfeld, Nicholas Wauer, Surl-Hee Ahn, John Russo, A. Sofia F. Oliveira, Clare Morris, Anthony T. Bogetti, Anda Trifan, Alexander Brace, Terra Sztain, Austin Clyde, Heng Ma, S. Chakra Chennubhotla, Hyungro Lee, Matteo Turilli, Syma Khalid, Teresa Tamayo-Mendoza, Matthew Welborn, Anders S. Christensen, Daniel G. A. Smith, Zhuoran Qiao, Sai K. Sirumalla, Michael O'Connor, Frederick R. Manby, Anima Anandkumar, David J. Hardy, James C. Phillips, Abraham C. Stern, Josh Romero, David Clark, Mitchell Dorrell, Tom Maiden, Lei Huang, John D. McCalpin, Christopher J. Woods, Alan Gray, Matt Williams, Bryan Barker, Harinda Rajapaksha, Richard Pitts, Tom Gibbs, John E. Stone, Daniel M. Zuckerman, Adrian J. Mulholland, Thomas F. Miller III, Shantenu Jha, Arvind Ramanathan, Lillian T. Chong, Rommie E. Amaro

Int. J. High Perform. Comput. Appl., 2023

2021

UNiTE: Unitary N-body Tensor Equivariant Network with Applications to Quantum Chemistry.

Zhuoran Qiao, Anders S. Christensen, Frederick R. Manby, Matthew Welborn, Anima Anandkumar, Thomas F. Miller III

CoRR, 2021

2020

Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces.

Zhuoran Qiao, Feizhi Ding, Matthew Welborn, Peter J. Bygrave, Daniel G. A. Smith, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller III

CoRR, 2020

OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features.

Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller III

CoRR, 2020

2019

Projector-Based Embedding Eliminates Density Functional Dependence for QM/MM Calculations of Reactions in Enzymes and Solution.

Kara E. Ranaghan, Darya Shchepanovska, Simon J. Bennie, Narin Lawan, Stephen J. Macrae, Jolanta Zurek, Frederick R. Manby, Adrian J. Mulholland

J. Chem. Inf. Model., 2019

2011

Comment on "A stationary-wave model of enzyme catalysis" by Carlo Canepa.

Richard Lonsdale, Jeremy N. Harvey, Frederick R. Manby, Adrian J. Mulholland

J. Comput. Chem., 2011

2010

A massively multicore parallelization of the Kohn-Sham energy gradients.

Philip Brown, Christopher J. Woods, Simon McIntosh-Smith, Frederick R. Manby

J. Comput. Chem., 2010

2008

High-precision calculation of Hartree-Fock energy of crystals.

Michael J. Gillan, Dario Alfè, Stefano de Gironcoli, Frederick R. Manby

J. Comput. Chem., 2008

2002

Application of Genetic Algorithms in Nanoscience: Cluster Geometry Optimization.

Roy L. Johnston, Thomas V. Mortimer-Jones, Christopher Roberts, Sarah Darby, Frederick R. Manby

Proceedings of the Applications of Evolutionary Computing, 2002