| Method of moments of coupled-cluster equations: a new formalism for designing accurate electronic structure methods for ground and excited states P Piecuch, K Kowalski, ISO Pimienta, PD Fan, M Lodriguito, MJ McGuire, ... Theoretical Chemistry Accounts 112 (5-6), 349-393, 2004 | 237 | 2004 |
| Two new classes of non-iterative coupled-cluster methods derived from the method of moments of coupled-cluster equations MW Łoch, MD Lodriguito, P Piecuch†, JR Gour Molecular Physics 104 (13-14), 2149-2172, 2006 | 136 | 2006 |
| Confined propagation of covalent chemical reactions on single-walled carbon nanotubes S Deng, Y Zhang, AH Brozena, ML Mayes, P Banerjee, WA Chiou, ... Nature communications 2, 382, 2011 | 103 | 2011 |
| Experimental-computational study of shear interactions within double-walled carbon nanotube bundles T Filleter, S Yockel, M Naraghi, JT Paci, OC Compton, ML Mayes, ... Nano letters 12 (2), 732-742, 2012 | 69 | 2012 |
| Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method SR Pruitt, H Nakata, T Nagata, M Mayes, Y Alexeev, G Fletcher, ... Journal of chemical theory and computation 12 (4), 1423-1435, 2016 | 46 | 2016 |
| Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei M Horoi, JR Gour, W Marta, MD Lodriguito, A Brown, P Piecuch Phys. Rev. Lett. 98, 112501, 2007 | 39* | 2007 |
| Noniterative coupled-cluster methods for excited electronic states P PIECUCH, M LOCH, M LODRIGUITO, JR GOUR Recent Advances in the Theory of Chemical and Physical Systems, 45-106, 2006 | 33* | 2006 |
| Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions MD Lodriguito, K Kowalski, M Włoch, P Piecuch Journal of Molecular Structure: THEOCHEM 771 (1), 89-104, 2006 | 32 | 2006 |
| A perspective on sustainable computational chemistry software development and integration R Di Felice, ML Mayes, RM Richard, DB Williams-Young, GKL Chan, ... Journal of Chemical Theory and Computation 19 (20), 7056-7076, 2023 | 30 | 2023 |
| Trajectory surface-hopping study of methane photodissociation dynamics. MD Lodriguito, G Lendvay, GC Schatz The Journal of chemical physics 131 (22), 224320-224320, 2009 | 29 | 2009 |
| Modeling the electron-impact dissociation of methane M Ziółkowski, A Vikár, ML Mayes, Á Bencsura, G Lendvay, GC Schatz The Journal of chemical physics 137 (22), 2012 | 26 | 2012 |
| Frontiers in Quantum Systems in Chemistry and Physics PJ Grout, J Maruani, G Delgado-Barrio, P Piecuch Springer Science & Business Media, 2008 | 21* | 2008 |
| Designing high energy density flow batteries by tuning active-material thermodynamics SK Pahari, TC Gokoglan, BRB Visayas, J Woehl, JA Golen, R Howland, ... RSC Advances 11 (10), 5432-5443, 2021 | 18 | 2021 |
| Computational and experimental investigation of the effect of cation structure on the solubility of anionic flow battery active-materials BRB Visayas, SK Pahari, TC Gokoglan, JA Golen, E Agar, PJ Cappillino, ... Chemical Science 12 (48), 15892-15907, 2021 | 13 | 2021 |
| Molecular Mechanisms of Tryptophan–Tyrosine Nanostructures Formation and their Influence on PC-12 Cells P Macha, L Perreault, Y Hamedani, ML Mayes, MC Vasudev ACS Applied Bio Materials 1 (5), 1266-1275, 2018 | 9 | 2018 |
| Conformational structures and vibrational spectroscopic investigation of isolated dityrosine and tryptophan-tyrosine dipeptides: A theoretical study ML Mayes, L Perreault Computational and Theoretical Chemistry 1131, 99-109, 2018 | 6 | 2018 |
| Molecular insights into the electric double-layer structure at a polymer electrolyte-electrode interface AS Asha, JN Iroegbu, BRB Visayas, M Mayes, C Shen Electrochimica Acta 446, 142131, 2023 | 5 | 2023 |
| Probing the Nature of Noncovalent Interactions in Dimers of Linear Tyrosine-Based Dipeptides ML Mayes, L Perreault ACS Omega 4 (1), 911-919, 2019 | 5 | 2019 |
| Role of hydrogen bonding in bulk aqueous phase decomposition, complexation, and covalent hydration of pyruvic acid MDP Barquilla, ML Mayes Physical Chemistry Chemical Physics 24 (41), 25151-25170, 2022 | 4 | 2022 |
| A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates MDP Barquilla, ML Mayes AIP Advances 11 (1), 2021 | 4 | 2021 |
