August Publications

September 2, 2021

Photoswitchable molecules? Oscillations in cosmic microwave background? Mechanical metamaterials?  Counterfactual mediation analysis? This month’s selection of publications featuring research using the MGHPCC.

Simon Axelrod, Eugene Shakhnovich, and Rafael Gómez-Bombarelli (2021), Excited state, non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential, arXiv: 2108.04879 [physics.chem-ph]

BICEP/Keck Collaboration (2021), BICEP / Keck XIV: Improved constraints on axion-like polarization oscillations in the cosmic microwave background, arXiv:2108.03316 [astro-ph.CO]

Bodhi Biswas, Syun’ichi Shiraiwa, Seung-Gyou Baek, Paul Bonoli, Abhay Ram, and Anne White (2021), A hybrid full-wave Markov chain approach to calculating radio-frequency wave scattering from Scrape-off Layer filaments, arXiv:2108.07077 [physics.plasm-ph]

Matteo Braglia, Xingang Chen, and Dhiraj Kumar Hazra (2021), Primordial Standard Clock Models and CMB Residual Anomalies, arXiv: 2108.10110 [astro-ph.CO]

Mengxi Chen, Asanka Weerasinghe, Andre R. Muniz, Ashwin Ramasubramaniam, and Dimitrios Maroudas (2021), Molecular-Dynamics Simulations on Nanoindentation of Graphene-Diamond Composite Superstructures in Interlayer-Bonded Twisted Bilayer Graphene: Implications for Mechanical Metamaterials, Applied Nano Materials, doi: 10.1021/acsanm.1c02236

Xi Chen, Hao Tang, Yichao Wang, and Xin Li (2021), Balancing orbital effects and on-site Coulomb repulsion through Na modulations in NaxVO2, Physical Review Materials, doi: 10.1103/PhysRevMaterials.5.084402

Nathan T. Howard et al (2021), The role of ion and electron-scale turbulence in setting heat and particle transport in the DIII-D ITER Baseline Scenario, Nuclear Fusion, doi: 10.1088/1741-4326/ac1bc2

Theodore Huang, Matthew Ploenzke, Danielle Braun (2021), SNIP: An Adaptation of Sorted Neighborhood Methods for Deduplicating Pedigree Data, arXiv:2108.08773 [stat.AP]

Cheng-Wei Ju et al (2021), Stacked Ensemble Machine Learning for Range-Separation Parameters, ChemRxiv. Cambridge: Cambridge Open Engage

Li J, Stein R, Adrion D, Lopez S. (2021), Machine-learning photodynamics simulations uncover the role of substituent effects on the photochemical formation of cubanes, ChemRxiv. Cambridge: Cambridge Open Engage

David M. Long, Philip J. D. Crowley, and Anushya Chandran (2021), Many-Body Localization with Quasiperiodic Driving, arXiv: 2108.04834 [cond-mat.dis-nn]

Song Luo, Tongkun Wang, Jason Gulbinski, Long Qi, Geoffrey A. Tompsett, Michael T. Timko, Scott M. Auerbach, and Wei Fan (2021), Identifying Order and Disorder in Double Four-Membered Rings via Raman Spectroscopy during Crystallization of LTA Zeolite, Chemistry of Materials, doi: 10.1021/acs.chemmater.1c01420

Fatemah Mukadum et al (2021), Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search, Theoretical and Computational Chemistry, doi: 10.33774/chemrxiv-2021-w32rs

Jack G. Nedell et al (2021), Deep learning of deformation-dependent conductance in thin films: nanobubbles in graphene, arXiv: 2108.01057 [cond-mat.mes-hall]

Seyed Ardalan Nejat et al (2021), Topology optimization of lightweight periodic lattices under stiffness and stability constraints, International Journal of Mechanical Sciences, doi: 10.1016/j.ijmecsci.2021.106727

F. Sciortino et al (2021), Experimental Inference of Neutral and Impurity Transport in Alcator C-Mod Using High-Resolution X-Ray and Ultra-Violet Spectra, arXiv: 21.07.1371 [physics.plasm-ph]

Victor V. Volkov, Hendrik Heinz and Carole C. Perry (2021), Anchoring of a hydrophobic heptapeptide (AFILPTG) on silica facilitates peptide unfolding at the abiotic–biotic interface, Physical Chemistry Chemical Physics, doi: 10.1039/d1cp02072b

Isabelle R. Weir, Jennifer R. Rider, Ludovic Trinquart (2021), Counterfactual mediation analysis in the multistate model framework for surrogate and clinical time-to-event outcomes in randomized controlled trials, Pharmaceutical Statistics, doi: 10.1002/pst.2159

Kunyan Zhang et al (2021), Spectroscopic Signatures of Interlayer Coupling in Janus MoSSe/MoS2 Heterostructures, arXiv: 2108.10995

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​
Higgs Boson Spotted in Holyoke?
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
All Research Projects

Collaborative projects

ALL Collaborative PROJECTS

Outreach & Education Projects

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