1.5k citations · 1.5k across the 3 of their papers we have counts for
3 papers
physics.chem-ph2019★ 2 cited
A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
Shuai Liu, Jie Li, Kochise C. Bennett +6
We have developed a deep learning algorithm for chemical shift prediction for atoms in molecular crystals that utilizes an atom-centered Gaussian density model for the 3D data repr…
cond-mat.str-el2008
Analysis of multi-configuration Kohn-Sham methods
Yair Kurzweil, M. Head-Gordon
We consider the extension of the standard single-determinant Kohn-Sham method to the case of a multiconfiguration trial wavefunction. By applying the rigorous Kohn-Sham method to t…
quant-ph2006★ 1.5k cited
Simulated Quantum Computation of Molecular Energies
Alán Aspuru-Guzik, Anthony D. Dutoi, Peter J. Love +1
The calculation time for the energy of atoms and molecules scales exponentially with system size on a classical computer but polynomially using quantum algorithms. We demonstrate t…