Fred Manby
University of Bristol
H-index: 66
Europe-United Kingdom
Top articles of Fred Manby
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Quinazoline compounds and methods of use | 2024/3/21 | ||
Aza-quinazoline compounds and methods of use | 2024/2/1 | ||
Charge transfer as a mechanism for chlorophyll fluorescence concentration quenching | Proceedings of the National Academy of Sciences | Susannah Bourne-Worster Oliver Feighan Frederick R Manby | 2023/1/31 |
An efficient protocol for excited states of large biochromophores | The Journal of Chemical Physics | Oliver Feighan Frederick R Manby Susannah Bourne-Worster | 2023/1/14 |
# COVIDisAirborne: AI-enabled multiscale computational microscopy of delta SARS-CoV-2 in a respiratory aerosol | The international journal of high performance computing applications | Abigail Dommer Lorenzo Casalino Fiona Kearns Mia Rosenfeld Nicholas Wauer | 2023/1 |
Systems and Methods for Determining Molecular Properties with Atomic-Orbital-Based Features | 2022/5/26 | ||
Informing geometric deep learning with electronic interactions to accelerate quantum chemistry | Proceedings of the National Academy of Sciences | Zhuoran Qiao Anders S Christensen Matthew Welborn Frederick R Manby Anima Anandkumar | 2022/8/2 |
Polaritonic effects in the vibronic spectrum of molecules in an optical cavity | The Journal of Chemical Physics | Marta L Vidal Frederick R Manby Peter J Knowles | 2022/5/28 |
OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy | The Journal of Chemical Physics | Anders S Christensen Sai Krishna Sirumalla Zhuoran Qiao Michael B O’Connor Daniel GA Smith | 2021/11/28 |
Optimization of a Range-Separated UW12 Hybrid Functional | Zack Williams Frederick Manby | 2021/10/8 | |
Unite: Unitary n-body tensor equivariant network with applications to quantum chemistry | arXiv preprint arXiv:2105.14655 | Zhuoran Qiao Anders S Christensen Matthew Welborn Frederick R Manby Anima Anandkumar | 2021/5 |
Reliable transition properties from excited-state mean-field calculations | The Journal of Chemical Physics | Susannah Bourne Worster Oliver Feighan Frederick R Manby | 2021/3/28 |
Coupling electrons and vibrations in molecular quantum chemistry | The Journal of Chemical Physics | Thomas Dresselhaus Callum Bungey Peter J Knowles Frederick R Manby | 2020/12/7 |
Embedded mean-field theory for solution-phase transition-metal polyolefin catalysis | Journal of Chemical Theory and Computation | Leanne D Chen James J Lawniczak Feizhi Ding Peter J Bygrave Saleh Riahi | 2020/5/22 |
Multi-task learning for electronic structure to predict and explore molecular potential energy surfaces | arXiv preprint arXiv:2011.02680 | Zhuoran Qiao Feizhi Ding Matthew Welborn Peter J Bygrave Daniel GA Smith | 2020/11/5 |
The Molpro quantum chemistry package | The Journal of chemical physics | Hans-Joachim Werner Peter J Knowles Frederick R Manby Joshua A Black Klaus Doll | 2020/4/14 |
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footing | The Journal of Chemical Physics | Marat Sibaev Iakov Polyak Frederick R Manby Peter J Knowles | 2020/9/28 |
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features | The Journal of chemical physics | Zhuoran Qiao Matthew Welborn Animashree Anandkumar Frederick R Manby Thomas F Miller | 2020/9/28 |
Accurate Hybrid Density Functionals with UW12 Correlation | Journal of Chemical Theory and Computation | Zack M Williams Timothy C Wiles Frederick R Manby | 2020/8/21 |
Polaritonic coupled-cluster theory | Physical Review Research | Uliana Mordovina Callum Bungey Heiko Appel Peter J Knowles Angel Rubio | 2020/6/2 |
