Symbolic Implementation of Arbitrary-order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules. - John M. Herbert; Walter C. Ermler (Comput. Chem., 1998)

Towards a System Level Understanding of Non-Model Organisms Sampled from the Environment: A Network Biology Approach. - Tim D. Williams; Nil Turan; Amer M. Diab; Huifeng Wu; Carolynn Mackenzie; Katie L. Bartie; Olga Hrydziuszko; Brett P. Lyons; Grant D. Stentiford; John M. Herbert; Joseph K. Abraham; Ioanna Katsiadaki; et al. (PLoS Comput. Biol., 2011)

A Network Biology Approach Identifies Molecular Cross-Talk between Normal Prostate Epithelial and Prostate Carcinoma Cells. - Victor Trevino; Alberto Cassese; Zsuzsanna Nagy; Xiaodong Zhuang; John M. Herbert; Philipp Antzack; Kim Clarke; Nicholas Davies; Ayesha Rahman; Moray J. Campbell; Michele Guindani; Roy Bicknell; et al. (PLoS Comput. Biol., 2016)

Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3. - Saswata Dasgupta; John M. Herbert (J. Comput. Chem., 2017)

Accuracy of finite-difference harmonic frequencies in density functional theory. - Kuan-Yu Liu; Jie Liu; John M. Herbert (J. Comput. Chem., 2017)

Double-buffered, heterogeneous CPU + GPU integral digestion algorithm for single-excitation calculations involving a large number of excited states. - Adrian F. Morrison; Evgeny Epifanovsky; John M. Herbert (J. Comput. Chem., 2018)

Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites. - Paige E. Bowling; Saswata Dasgupta; John M. Herbert (J. Chem. Inf. Model., 2024)

Quick-and-Easy Validation of Protein-Ligand Binding Models Using Fragment-Based Semiempirical Quantum Chemistry. - Paige E. Bowling; Dustin R. Broderick; John M. Herbert (J. Chem. Inf. Model., 2025)

Comment on "Politicizing science funding undermines public trust in science, academic freedom, and the unbiased generation of knowledge". - John M. Herbert (CoRR, 2025)