121 citations · 230 across the 13 of their papers we have counts for
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PubChemQC B3LYP/6-31G*//PM6 dataset: the Electronic Structures of 86 Million Molecules using B3LYP/6-31G* calculations
Maho Nakata, Toshiyuki Maeda
This article presents the "PubChemQC B3LYP/6-31G*//PM6" dataset, containing electronic properties of 85,938,443 molecules. It includes orbitals, orbital energies, total energies, d…
3D Molecular Geometry Analysis with 2D Graphs
Zhao Xu, Yaochen Xie, Youzhi Luo +7
Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationall…
PubChemQC PM6: A dataset of 221 million molecules with optimized molecular geometries and electronic properties
Maho Nakata, Tomomi Shimazaki, Masatomo Hashimoto +1
We report on the largest dataset of optimized molecular geometries and electronic properties calculated by the PM6 method for 92.9% of the 91.2 million molecules cataloged in PubCh…
The PubChemQC Project: a large chemical database from the first principle calculations
Maho Nakata
In this research, we have been constructing a large database of molecules by {\it ab initio} calculations. Currently, we have over 1.53 million entries of 6-31G* B3LYP optimized ge…
On the size-consistency of the reduced-density-matrix method and the unitary invariant diagonal -representability conditions
Maho Nakata
Variational calculation of the ground state energy and its properties using the second-order reduced density matrix (2-RDM) is a promising approach for quantum chemistry. A major o…