Correlated ab initio quantum chemical calculations of di- and trisaccharide conformations. - Ian R. Gould; Hoda Abdel-Aal Bettley; Richard A. Bryce (J. Comput. Chem., 2007)

Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations. - Ross C. Walker; Ian P. Mercer; Ian R. Gould; David R. Klug (J. Comput. Chem., 2007)

Structure and dynamics of phospholipid bilayers using recently developed general all-atom force fields. - Lula Rosso; Ian R. Gould (J. Comput. Chem., 2008)

Ab initio computational study of positron emission tomography ligands interacting with lipid molecule for the prediction of nonspecific binding. - Lula Rosso; Antony D. Gee; Ian R. Gould (J. Comput. Chem., 2008)

Assessment of standard force field models against high-quality ab initio potential curves for prototypes of pi-pi, CH/pi, and SH/pi interactions. - C. David Sherrill; Bobby G. Sumpter; Mutasem O. Sinnokrot; Michael S. Marshall; Edward G. Hohenstein; Ross C. Walker; Ian R. Gould (J. Comput. Chem., 2009)

Large-Scale Distributed Training of Transformers for Chemical Fingerprinting. - Hisham Abdel-Aty; Ian R. Gould (J. Chem. Inf. Model., 2022)