Hybrid density functional theory for -stacking interactions: Application to benzenes, pyridines, and DNA bases. - Mark P. Waller; Arturo Robertazzi; James A. Platts; David E. Hibbs; Peter A. Williams (J. Comput. Chem., 2006)

Vibrational corrections to geometries of transition metal complexes from density functional theory. - Mark P. Waller; Michael Bühl (J. Comput. Chem., 2007)

Assessment of Weak Intermolecular Interactions Across QM/MM Noncovalent Boundaries. - Sadhana Kumbhar; Frank D. Fischer; Mark P. Waller (J. Chem. Inf. Model., 2012)

JACOB: A Dynamic Database for Computational Chemistry Benchmarking. - Jack Yang 001; Mark P. Waller (J. Chem. Inf. Model., 2012)

JACOB: An enterprise framework for computational chemistry. - Mark P. Waller; Thomas Dresselhaus; Jack Yang 001 (J. Comput. Chem., 2013)

Revealing noncovalent interactions in quantum crystallography: Taurine revisited. - Jack Yang 001; Mark P. Waller (J. Comput. Chem., 2013)

Modelling Chemical Reasoning to Predict Reactions. - Marwin H. S. Segler; Mark P. Waller (CoRR, 2016)

Towards "AlphaChem": Chemical Synthesis Planning with Tree Search and Deep Neural Network Policies. - Marwin H. S. Segler; Mike Preuss; Mark P. Waller (ICLR (Workshop), 2017)

Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks. - Marwin H. S. Segler; Thierry Kogej; Christian Tyrchan; Mark P. Waller (CoRR, 2017)

Learning to Plan Chemical Syntheses. - Marwin H. S. Segler; Mike Preuss; Mark P. Waller (CoRR, 2017)

Yoink: An interaction-based partitioning API. - Min Zheng; Mark P. Waller (J. Comput. Chem., 2018)

Rational Density Functional Selection Using Game Theory. - Suzanne McAnanama-Brereton; Mark P. Waller (J. Chem. Inf. Model., 2018)

Planning chemical syntheses with deep neural networks and symbolic AI. - Marwin H. S. Segler; Mike Preuss; Mark P. Waller (Nat., 2018)