Maricris L. Mayes

发表

Poster: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Method in GAMESS

Mark S. Gordon, Graham D. Fletcher, Maricris L. Mayes, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

High Accuracy Predictions of the Bulk Properties of Water (ESP Technical Report: February, 2013): ALCF-2 Early Science Program Technical Report

Yuri Alexeev, Graham D. Fletcher, Maricris L. Mayes, 2013 .

Abstract: Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS

Mark S. Gordon, Graham D. Fletcher, Maricris L. Mayes, 2012, 2012 SC Companion: High Performance Computing, Networking Storage and Analysis.

Importance of Three-Body Interactions in Molecular Dynamics Simulations of Water Demonstrated with the Fragment Molecular Orbital Method.

Yuri Alexeev, Kazuo Kitaura, Mark S Gordon, 2016, Journal of chemical theory and computation.

Computational and experimental investigation of the effect of cation structure on the solubility of anionic flow battery active-materials

Maricris L. Mayes, Ertan Agar, Tugba Ceren Gokoglan, 2021, Chemical science.

Designing high energy density ﬂ ow batteries by tuning active-material thermodynamics † RSC Advances

Maricris L. Mayes, Ertan Agar, Tugba Ceren Gokoglan, 2021 .

Influence of dityrosine nanotubes on the expression of dopamine and differentiation in neural cells.

Maricris L. Mayes, M. Vasudev, B. R. B. Visayas, 2021, Journal of materials chemistry. B.

Modeling the electron-impact dissociation of methane.

Maricris L. Mayes, G. Lendvay, G. Schatz, 2012, The Journal of chemical physics.

Molecular Mechanisms of Tryptophan-Tyrosine Nanostructures Formation and their Influence on PC-12 Cells.

Maricris L. Mayes, M. Vasudev, Y. Hamedani, 2018, ACS applied bio materials.

Confined propagation of covalent chemical reactions on single-walled carbon nanotubes.

Maricris L. Mayes, G. Rubloff, YuHuang Wang, 2011, Nature communications.

Molecular Insights into the Electric Double-Layer Structure at the Polymer Electrolyte-Electrode Interface

Maricris L. Mayes, Caiwei Shen, A. Asha, 2023, SSRN Electronic Journal.

Conformational structures and vibrational spectroscopic investigation of isolated dityrosine and tryptophan-tyrosine dipeptides: A theoretical study

Maricris L. Mayes, Lisa Perreault, 2018 .

Experimental-computational study of shear interactions within double-walled carbon nanotube bundles.

Maricris L. Mayes, S. Nguyen, G. Schatz, 2012, Nano letters.

A computational study of the gas-phase pyruvic acid decomposition: Potential energy surfaces, temporal dependence, and rates

Maricris L. Mayes, M. D. P. Barquilla, 2021 .

Probing the Nature of Noncovalent Interactions in Dimers of Linear Tyrosine-Based Dipeptides

Maricris L. Mayes, Lisa Perreault, 2019, ACS omega.

Designing high energy density flow batteries by tuning active-material thermodynamics

Maricris L. Mayes, Ertan Agar, J. Golen, 2021, RSC advances.

Stackable Aromatic Dipeptide Ring Structures toward Nanotube Formation: Thermodynamics and Interactions in Gas-Phase and Solution

Maricris L. Mayes, B. R. B. Visayas, 2021 .

Molecular Insights into the Electric Double-Layer Structure at a Polymer Electrolyte-Electrode Interface

Maricris L. Mayes, Caiwei Shen, A. Asha, 2023, Electrochimica Acta.

A Perspective on Sustainable Computational Chemistry Software Development and Integration

Edward F. Valeev, Maricris L. Mayes, David B. Williams-Young, 2023, Journal of chemical theory and computation.