August Publications

September 3, 2019

Below is a selection of papers that appeared in August 2019 reporting the results of research using the Massachusetts Green High Performance Computing Center (MGHPCC), or acknowledging the use of Harvard’s Odyssey Cluster, Northeastern’s Discovery Cluster, the Boston University Shared Computing Cluster and MIT's Engaging Cluster all of which are housed at the MGHPCC.
Ronen Bar-Ziv, Priyadarshi Ranjan, Anna Lavie, Akash Jain, Somenath Garai, Avraham Bar Hen, Ronit Popovitz-Biro, Reshef Tenne, Raul Arenal, Ashwin Ramasubramaniam, Luc Lajaunie, Maya Bar-Sadan (2019), Au-MoS2 Hybrids as Hydrogen Evolution Electrocatalysts, ACS Appl. Energy Mater, doi: 10.1021/acsaem.9b01147
Sarah C. Conner, Sara Lodi, Kathryn L. Lunetta, Juan P. Casas, Steven A. Lubitz, Patrick T. Ellinor, Christopher D. Anderson, Qiuxi Huang, Justin Coleman, Wendy B. White, Emelia J. Benjamin, and Ludovic Trinquart (2019), Refining the Association Between Body Mass Index and Atrial Fibrillation: G‐Formula and Restricted Mean Survival Times, Journal of the American Heart Association, doi: 10.1161/JAHA.119.013011
Shiang Fang, Stephen Carr, Ziyan Zhu, Daniel Massatt, Efthimios Kaxiras (2019), Angle-Dependent Ab initio Low-Energy Hamiltonians for a Relaxed Twisted Bilayer
Graphene Heterostructure, arXiv: 1908.00058 [cond-mat.mes-hall]
Brandt A. L. Gaches. Stellar S. R. Offner, and Thomas G. Bisbas (2019), The Astrochemical Impact of Cosmic Rays in Protoclusters II: CI-to-H2 and CO-to-H2 Conversion Factors, arXiv:1908.06999 [astro-ph.GA]
Kyle S. Honegger, Matthew A.-Y. Smith, Matthew A. Churgin, Glenn C. Turner, and Benjamin L. de Bivorta (2019), Idiosyncratic neural coding and neuromodulation of olfactory individuality in Drosophila, PNAS, doi: 10.1073/pnas.1901623116
Jilei Liu et al (2019), Integrated Catalysis-Surface Science-Theory Approach to Understand Selectivity in the Hydrogenation of 1-Hexyne to 1-Hexene on PdAu Single-Atom Alloy Catalysts, ACS Catal, doi: 10.1021/acscatal.9b00491
Xiya Lu, Juan Duchimaza-Heredia, Qiang Cui (2019), Analysis of Density Functional Tight Binding with Natural Bonding Orbitals,J. Phys. Chem. A, doi: 10.1021/acs.jpca.9b05072
Atoallah Mesgarnejad and Alain Karma (2019), Vulnerable Window of Yield Strength for Swelling-Driven Fracture of Phase-Transforming Battery Materials, arXiv: 1908.02175 []
César Omar Ramírez Quiroz et al (2019), Interface Molecular Engineering for Laminated Monolithic Perovskite/Silicon Tandem Solar Cells with 80.4% Fill Factor, Advanced Functional Materials, doi: 10.1002/adfm.201901476
V.V. Volkov, R. Chelli, R. Righini, C.C. Perry (2019), Indigo chromophores and pigments: Structure and dynamics, Dyes and Pigments, doi: 10.1016/j.dyepig.2019.107761
Yi Wen, Colin Ophus, Christopher S. Allen, Shiang Fang, Jun Chen, Efthimios Kaxiras, Angus I. Kirkland, Jamie H. Warner (2019), Simultaneous Identification of Low and High Atomic Number Atoms in Monolayer 2D Materials Using 4D Scanning Transmission Electron Microscopy, Nano Lett., doi: 10.1021/acs.nanolett.9b02717
Yaqin Xia, Qiuming Chen, Eugene I. Shakhnovich, Wenli Zhang, Wanmeng Mu (2019), Simulation-guided enzyme discovery: A new microbial source of cellobiose 2-epimerase, International Journal of Biological Macromolecules, doi: 10.1016/j.ijbiomac.2019.08.075
Huan Yang, Prasad Bandarkar, Ransom Horne, Vitor B. P. Leite, Jorge Chahine, and Paul C. Whitford (2019), Diffusion of tRNA inside the ribosome is position-dependent, The Journal of Chemical Physics, doi: 10.1063/1.5113814
Do you have news about research using computing resources at the MGHPCC? If you have an interesting project that you want to tell people about or a paper you would like listed, contact


MGHPCC Publications

Research projects

Dusty With a Chance of Star Formation
Checking the Medicine Cabinet to Interrupt COVID-19 at the Molecular Level
Not Too Hot, Not Too Cold But Still, Is It Just Right?​
Smashing Discoveries​
Microbiome Pattern Hunting
Modeling the Air we Breathe
Exploring Phytoplankton Diversity
The Computer Will See You Now
Computing the Toll of Trapped Diamondback Terrapins
Edging Towards a Greener Future
Physics-driven Drug Discovery
Modeling Plasma-Surface Interactions
Sensing Subduction Zones
Neural Networks & Earthquakes
Small Stars, Smaller Planets, Big Computing
Data Visualization using Climate Reanalyzer
Getting to Grips with Glassy Materials
Modeling Molecular Engines
Forest Mapping: When the Budworms come to Dinner
Exploring Thermoelectric Behavior at the Nanoscale
The Trickiness of Talking to Computers
A Genomic Take on Geobiology
From Grass to Gas
Teaching Computers to Identify Odors
From Games to Brains
The Trouble with Turbulence
A New Twist
A Little Bit of This... A Little Bit of That..
Looking Like an Alien!
Locking Up Computing
Modeling Supernovae
Sound Solution
Lessons in a Virtual Test Tube​
Crack Computing
Automated Real-time Medical Imaging Analysis
Towards a Smarter Greener Grid
Heading Off Head Blight
Organic Light-Harvesting Antennae
Art and AI
Excited by Photons
Tapping into an Ocean of Data
Computing Global Change
Star Power
Engineering the Human Microbiome
Computing Social Capital
Computers Diagnosing Disease
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Collaborative projects

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Outreach & Education Projects

See ALL Scholarships
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