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Journal of Chemical Information and Modeling|May 9, 2017
PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven ChemistryMaho Nakata, Tomomi ShimazakiJournal of Chemical Information and Modeling|September 7, 2023
PubChemQC B3LYP/6-31G*//PM6 Data Set: The Electronic Structures of 86 Million Molecules Using B3LYP/6-31G* CalculationsMaho Nakata, Toshiyuki MaedaJournal of Chemical Information and Modeling|October 26, 2020
PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic PropertiesMaho Nakata, Tomomi Shimazaki, Masatomo Hashimoto, et al.The Journal of Chemical Physics|February 9, 2010
Relativistic quantum Monte Carlo method using zeroth-order regular approximation HamiltonianYutaka Nakatsuka, Takahito Nakajima, Maho Nakata, et al.The Journal of Chemical Physics|January 4, 2007
Simple Hamiltonians which exhibit drastic failures by variational determination of the two-particle reduced density matrix with some well known N-representability conditionsMaho Nakata, Bastiaan J Braams, Mituhiro Fukuda, et al.The Journal of Chemical Physics|May 2, 2008
Variational calculation of second-order reduced density matrices by strong N-representability conditions and an accurate semidefinite programming solverMaho Nakata, Bastiaan J Braams, Katsuki Fujisawa, et al.Arxiv|September 29, 2025
Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic PotentialsCong Fu, Yuchao Lin, Zachary Krueger, et al.Molecular and Cellular Biochemistry|January 11, 2018
4',6-Dimethoxyisoflavone-7-O-β-D-glucopyranoside (wistin) is a peroxisome proliferator-activated receptor α (PPARα) agonist in mouse hepatocytesMisato Suzuki, Fumiya Nakamura, Emi Taguchi, et al.Arxiv|July 17, 2025
A Benchmark for Quantum Chemistry Relaxations via Machine Learning Interatomic PotentialsCong Fu, Yuchao Lin, Zachary Krueger, et al.Pageof 1