At UMass Dartmouth

Michael Dave P. Barquilla and Maricris L. Mayes*, “A Computational Study of the Effect of Aqueous Solvation on Ground-State Pyruvic Acid Decomposition: Potential Energy Surfaces, Branching Ratios, and Reaction Rates”, submitted 

Prathyushakrishna Macha, Mayes L. Maricris; Benjoe Rey B. Visayas, Vikas, Soni, Vamshi, Sammeta, and  Milana Vasudev, “Influence of Dityrosine Nanotubes on the Expression of Dopamine and Differentiation in Neural Cells”, submitted

Maricris L. Mayes* and Lisa Perreault, “Probing the Nature of Noncovalent Interactions in Dimers of Linear Tyrosine-based Dipeptides”, ACS Omega 4, 911-919 (2019). 

Prathyushakrishna Macha, Lisa Perreault, Yasaman Hamedani, Maricris L. Mayes, and Milana Vasudev, “Molecular Mechanisms of Tryptophan-Tyrosine Nanostructures and their Influence on Neuronal-like Cells”,  ACS Appl. Bio Mater. 1, 1266-1275 (2018). 

Maricris L. Mayes* and Lisa Perreault, “Conformational Structures and Vibrational Spectroscopic Investigation of Isolated Dityrosine and Tryptophan-Tyrosine Dipeptides: A Theoretical Study”, Comp. and Theo. Chem1131, 99-109 (2018).

Spencer Pruitt, Hiroya Nakata, Takeshi Nagata, Maricris L. Mayes, Yuri Alexeev, Graham Fletcher, Dmitri Fedorov, Kazuo Kitaura, and Mark Gordon, “Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method”, J. Chem. Theory Comput. 12, 1423 (2016).

Before UMass Dartmouth

Journal Articles

Marcin Ziółkowski, Anna Vikár, Maricris L. Mayes, Ákos Bencsura, György Lendvay, and George Schatz, “Modeling the Electron-Impact Dissociation of Methane”, J. Chem. Phys. 137, 22A510 (2012).

Tobin Filleter, Scott Yockel, Mohammad Naraghi, Jeffrey T. Paci, Owen C. Compton, Maricris L. Mayes, SonBinh T. Nguyen, George C. Schatz, and Horacio D. Espinosa, “Experimental-Computational Study of Shear Interactions within Double-Walled Carbon Nanotube Bundles”, Nano Lett. 12, 732 (2012).

​​Shunliu Deng, Yin Zhang, Alexandra H. Brozena, Parag Banerjee, Maricris L. Mayes, Wen-An Chiou, Gary W. Rubloff, George C. Schatz, Yuhuang Wang, “Confined Propagation of a Covalent Chemistry in an Electron Sea”, Nature Commun. 2, 382 (2011).

​​​Maricris D. Lodriguito, György Lendvay, George Schatz, “Trajectory Surface-Hopping Study of Methane Photodissociation Dynamics”, J. Chem. Phys. 131, 224320 (2009).

Mihai Horoi, Jeffrey R. Gour, Marta Włoch, Maricris D. Lodriguito, B. Alex Brown, Piotr Piecuch, “Coupled-Cluster and Configuration-Interaction Calculations for Heavy Nuclei", Phys. Rev. Lett. 98, 112501 (2007).

Maricris D. Lodriguito, Karol Kowalski, Marta Włoch, Piotr Piecuch, “Non-Iterative Coupled-Cluster Methods Employing Multi-Reference Perturbation Theory Wave Functions”, J. Mol. Struct: THEOCHEM 771, 89-104 (2006).


Marta Włoch, Maricris D. Lodriguito, Piotr Piecuch, Jeffrey R. Gour, “Two New Classes of Non-Iterative Coupled-Cluster Methods Derived from the Method of Moments of Coupled-Cluster Equations”, Mol. Phys. 104, 2149-2172 (2006).


Piotr Piecuch, Karol Kowalski, Ian S.O. Pimienta, Peng-Dong Fan, Michael J. McGuire, Maricris D. Lodriguito, Stanisław Kucharski, Tomaz Kuś, Monika Musiał, “Method of Moments of Coupled-Cluster Equations: A New Formalism for Designing Accurate Electronic Structure Methods for Ground and Excited States”, Theor Chem Acc. 112, 349-393 (2004).

Peer-Reviewed Book Articles

Maricris D. Lodriguito, Piotr Piecuch, “Method of Moments of Coupled Cluster Equations Employing Multi-Reference Perturbation Theory Wavefunctions: General Formalism, Diagrammatic Formulation, Implementation, and Benchmark Studies", in: Progress in Theoretical Chemistry and Physics, Vol. 18, "Frontiers in Quantum Systems in Chemistry and Physics", edited by S. Wilson. P. Grout, J. Maruani, G. Delgado-Barrio, and P. Piecuch (Springer, Berlin, 2008) pp. 67-174.

Piotr Piecuch, Marta Włoch, Maricris D. Lodriguito, Jeffrey R. Gour, “Noniterative Coupled-Cluster Methods for Excited Electronic States”, in:  Progress in Theoretical Chemistry and Physics, Vol. 15, “Recent Advances in the Theory of Chemical and Physical Systems”, edited by J.-P Julien J. Maruani, D. Mayou, S. Wilson, and G. Delgado-Barrio (Springer, Berlin, 2006), pp. 45-106.

Peer-Reviewed Technical Reports

Maricris L. Mayes, Graham Fletcher, and Yuri Alexeev, “High Accuracy Predictions of the Bulk Properties of Water”, Argonne National Laboratory, Argonnne, IL, ANL/ALCF/ESP-13/17, July 2013.


Maricris Lodriguito Mayes, Graham D. Fletcher, and Mark S. Gordon, “Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS”, 2012 Supercomputing, Salt Lake City, Utah, November 10-16, 2012.


Yuri Alexeev, Maricris L. Mayes, Spencer Pruitt, Graham Fletcher, Dmitri Fedorov, and Mark Gordon, “Scalable Ensemble Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS”, 2013 Supercomputing, Denver, CO, November 17-22, 2013

Maricris Mayes Research Group

Department of Chemistry and Biochemistry

University of Massachusetts Dartmouth

285 Old Westport Road

North Dartmouth, MA 02747


email: maricris.mayes at