August Publications

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Below is a selection of papers that appeared in July 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 [physics.app-ph]

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

George Papamokos, Theodoros Dimitriadi, Dimitrios N. Bikiaris, George Z. Papageorgiou, George Floudas (2019), Chain Conformation, Molecular Dynamics, and Thermal Properties of Poly(n-methylene 2,5-furanoates) as a Function of Methylene Unit Sequence Length, The Macromolecules, doi: 10.1021/acs.macromol.9b01320

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 hlh@mit.edu

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