SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications

Jefferson R. Dias-Silva, Vitor M. Oliveira, Flávio O. Sanches-Neto, Renan Z. Wilhelms and Luiz H. K. Queiroz Júnior

Phys. Chem. Chem. Phys., 2023, 25, 18038
DOI: 10.1039/D3CP00734K

Treating Polarization Effects in Charged and Polar Bio-Molecules Through Variable Electrostatic Parameters

Qiang Zhu, Yang Ge, Wei Li and Jing Ma

J. Chem. Theory Comput., 2023, 19, 396
DOI: 10.1021/acs.jctc.2c01130

Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning

Zeyin Yan, Dacong Wei, Xin Li and Lung Wa Chung

Nat Commun, 2024, 15
DOI: 10.1038/s41467-024-48453-4

Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein

Pan Zhang and Weitao Yang

The Journal of Chemical Physics, 2023, 159
DOI: 10.1063/5.0142280

LEGOLAS: A Machine Learning Method for Rapid and Accurate Predictions of Protein NMR Chemical Shifts

Mikayla Y. Darrows, Dimuthu Kodituwakku, Jinze Xue, Ignacio Pickering, Nicholas S. Terrel and Adrian E. Roitberg

J. Chem. Theory Comput., 2025, 21, 4266
DOI: 10.1021/acs.jctc.5c00026

A template-based automatic fragmentation algorithm for complex and large systems in the generalized energy-based fragmentation framework

Xuerong Wang, Junhui Sun, Linke He, Jin Wen, Jianyi Wang, Wei Li and Shuhua Li

The Journal of Chemical Physics, 2026, 164
DOI: 10.1063/5.0306116

Accurate modeling of aqueous chemistry at the nano-/micro-scale

Jun Huo, Yijian Zhang, Kaiyu Zhang, Pei Liu, Benkun Hong, Hao Dong and Shuhua Li

Sci. Sin.-Chim, 2024, 54, 93
DOI: 10.1360/SSC-2023-0205

Untangling Sources of Error in the Density-Functional Many-Body Expansion

Dustin R. Broderick and John M. Herbert

J. Phys. Chem. Lett., 2025, 16, 2793
DOI: 10.1021/acs.jpclett.4c03619

Structures and dynamics of protic [EtNH3][NO3] and aprotic [Emim][NO3] ionic liquid mixtures around the single-walled carbon nanotubes: The critical role of imidazolium-based cations

Dong Wang, Yiran Wang, Fengjiao Zan, Yunzhi Li, Guangli Zhou, Xia Leng and Qiying Xia

Journal of Molecular Liquids, 2023, 392, 123464
DOI: 10.1016/j.molliq.2023.123464

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Dustin R. Broderick, Paige E. Bowling, Chance Brandt, Sigrún Childress, Joshua Shockey, Jonah Higley, Haden Dickerson, Syed Sharique Ahmed and John M. Herbert

WIREs Comput Mol Sci, 2025, 15
DOI: 10.1002/wcms.70058

Nonadiabatic Derivative Couplings Calculated Using Information of Potential Energy Surfaces without Wavefunctions: Ab Initio and Machine Learning Implementations

Wen-Kai Chen, Sheng-Rui Wang, Xiang-Yang Liu, Wei-Hai Fang and Ganglong Cui

Molecules, 2023, 28, 4222
DOI: 10.3390/molecules28104222