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At UMass Dartmouth

Rosa Di Felice, Maricris L. Mayes, Ryan M. Richard, David B. Williams-Young, Garnet Kin-Lic Chan,

Wibe A. de Jong, Niranjan Govind, Martin Head-Gordon, Matthew R. Hermes, Karol Kowalski,

Xiaosong Li, Hans Lischka, Karl T. Mueller, Erdal Mutlu, Anders M. N. Niklasson, Mark R. Pederson,

Bo Peng, Ron Shepard, Edward F. Valeev, Mark van Schilfgaarde, Bess Vlaisavljevich, Theresa L. Windus, Sotiris S. Xantheas, Xing Zhang, and Paul M. Zimmerman, "A Perspective on Sustainable Computational Chemistry Software Development and Integration", J. Chem. Theory Comput, (2023). 

A. Valeriano, F. Bondaug, I. Ebardo, P. Almonte, M.A. Sabugaa, J.R. Bagnol, M.J. Latayada, J.M. Macalalag, B.D. Paradero, Maricris L. Mayes, M. Balanay, A. Alguno, and Rey Capangpangan, "Predicting cytotoxicity of engineered nanoparticles using regularized regression models: an in silico approach", SAR and QSAR in Environmental Research, 34, 591 (2023). 

Aysha Siddika Asha, Justice Nkemakolam Iroegbu, Benjoe Rey B Visayas, Maricris Mayes, and Caiwei Shen, "Molecular Insights into the Electric Double-Layer Structure at a Polymer Electrolyte-Electrode Interface", Electrochim Acta, 446, 142131 (2023).  doi:10.1016/j.electacta.2023.142131. 

Michael Dave P. Barquilla and  Maricris L. Mayes, "Role of Hydrogen Bonding in Bulk Aqueous Phase Decomposition, Complexation, and Covalent Hydration of Pyruvic Acid", Phys. Chem. Chem. Phys., 24, 25151 (2022)  [part of 2022 PCCP HOT Articles Collection] DOI: 10.1039/D2CP03579K

Benjoe Rey B. Visayas, Shyam K. Pahari, Tugba Ceren Gokoglan, James A. Golen, Ertan Agar, Patrick J. Cappillino, and  Maricris L. Mayes, "Computational and experimental investigation of the effect of cation structure on the solubility of anionic flow battery active-materials", Chem. Sci., 12, 15892 (2021) [part of 2021 Chemical Science HOT Article collection; also Editor's choice] DOI: 10.1039/d1sc04990a 

Benjoe Rey B. Visayas and Maricris L. Mayes,  “Stackable Aromatic Dipeptide Ring Structures toward Nanotube Formation: Thermodynamics and Interactions in Gas-Phase and Solution”, ChemistrySelect, 6,  10839 (2021).

Prathyushakrishna Macha, Maricris L. Mayes, 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”, J. Mater. Chem. B, 9, 3900 (2021). DOI: 10.1039/d0tb02680h

Shyam K. Pahari, Tugba Ceren Gokoglan, Benjoe Rey B. Visayas, Jennifer Woehl, James A. Golen, Rachael Howland, Maricris L. Mayes, Ertan Agar, and Patrick J. Cappillino, "Designing high energy density flow batteries by tuning active-material thermodynamics", RSC Advances 11, 5432 (2021) DOI: 10.1039/d0ra10913d

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”, AIP Advances 11, 015243 (2021) 

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

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