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Race conditions and data partitioning: risks posed by common errors to reproducible parallel simulations

When parallel algorithms for simulation were introduced in the 1970s, their development and use interested only experts in parallel computation. This circumstance changed as multi-core processors became commonplace, putting a parallel computer into the hands of every modeler. A natural outcome is growing interest in parallel simulation among persons not intimately familiar with parallel computing. At the same time, parallel simulation tools continue to be developed with the implicit assumption that the modeler is knowledgeable about parallel programming. The unintended consequence is a rapidly growing number of users of parallel simulation tools that are unlikely to recognize when the interaction of race conditions, partitioning strategies, and simultaneous action in their simulation models make results non-reproducible, thereby calling into question the validity of conclusions drawn from the simulation data. Here, we illustrate the potential dangers of exposing parallel algorithms to users who are not experts in parallel computation with example models constructed using existing parallel simulation tools. By doing so, we hope to refocus tool developers on usability, even if this new focus incurs loss of some performance.

97 MATHEMATICS AND COMPUTING↗

Storage, retrieval, and analysis of ST data

Space Telescope can generate multidimensional image data, very similar in nature to data produced with microdensitometers. An overview is presented of the ST science ground system between carrying out the observations and the interactive analysis of preprocessed data. The ground system elements used in data archival and retrieval are described and operational procedures are discussed. Emphasis is given to aspects of the ground system that are relevant to the science user and to general principles of system software development in a production environment. While the system being developed uses relatively conservative concepts for the launch baseline, concepts were developed to enhance the ground system. This includes networking, remote access, and the utilization of alternate data storage technologies.

Albrecht, R.↗

Paraview-MCP

This project provides a streamlined way for users to interact with and control powerful scientific visualization software (ParaView) through a conversational interface. By developing an automated "Model Context Protocol" (MCP) server with a Python-based ParaView manager, the system allows users to seamlessly load and visualize complex datasets, explore visualization options with AI assistance, and optimize visualization output in a close loop. This is achieved by issuing intuitive, natural-language commands. The result is a user-friendly interface that integrates high-level conversation and scriptable data visualization, making scientific visualization tools more accessible to a broad audience.

Liu, Shusen [Lawrence Livermore National Laborator↗

SPICE Module for the Satellite Orbit Analysis Program (SOAP)

A SPICE module for the Satellite Orbit Analysis Program (SOAP) precisely represents complex motion and maneuvers in an interactive, 3D animated environment with support for user-defined quantitative outputs. (SPICE stands for Spacecraft, Planet, Instrument, Camera-matrix, and Events). This module enables the SOAP software to exploit NASA mission ephemeris represented in the JPL Ancillary Information Facility (NAIF) SPICE formats. Ephemeris types supported include position, velocity, and orientation for spacecraft and planetary bodies including the Sun, planets, natural satellites, comets, and asteroids. Entire missions can now be imported into SOAP for 3D visualization, playback, and analysis. The SOAP analysis and display features can now leverage detailed mission files to offer the analyst both a numerically correct and aesthetically pleasing combination of results that can be varied to study many hypothetical scenarios. The software provides a modeling and simulation environment that can encompass a broad variety of problems using orbital prediction. For example, ground coverage analysis, communications analysis, power and thermal analysis, and 3D visualization that provide the user with insight into complex geometric relations are included. The SOAP SPICE module allows distributed science and engineering teams to share common mission models of known pedigree, which greatly reduces duplication of effort and the potential for error. The use of the software spans all phases of the space system lifecycle, from the study of future concepts to operations and anomaly analysis. It allows SOAP software to correctly position and orient all of the principal bodies of the Solar System within a single simulation session along with multiple spacecraft trajectories and the orientation of mission payloads. In addition to the 3D visualization, the user can define numeric variables and x-y plots to quantitatively assess metrics of interest.

Coggi, John↗

Aquapv

This project brings together a multidisciplinary team to develop tools and analysis that will help U.S. industry accelerate deployment of floating PV on reservoirs and estuaries through producing: • A tool to assess potential environmental interactions of FPV on reservoirs and estuaries and thresholds for corresponding impacts. • A tailored FPV-specific techno-economic tool to guide users on financial performance and corresponding design considerations. • A synthesized tool, AquaPV, that combines the environmental and economic tools. • A set of case studies on an open-loop reservoir with a traditional hydropower plant (i.e., connected to a natural waterbody), closed-loop reservoir with a proposed pumped storage hydropower plant (i.e., manmade and disconnected from a natural waterbody), and a marine estuary (i.e., where a river meets the ocean), with an FPV system designed and modeled for each site. • A review of regulatory, environmental, and stakeholder opportunities and challenges to identify clear regulatory and environmental pathways to siting FPV on U.S. reservoirs. • A novel, high-fidelity geospatial resource assessment to estimate FPV technical potential on reservoirs in the United States.

Phillips, TylerB. [Idaho National Laboratory (INL)↗

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗

A progress report on a NASA research program for embedded computer systems software

The paper presents the results of the second stage of the Multipurpose User-oriented Software Technology (MUST) program. Four primary areas of activities are discussed: programming environment, HAL/S higher-order programming language support, the Integrated Verification and Testing System (IVTS), and distributed system language research. The software development environment is provided by the interactive software invocation system. The higher-order programming language (HOL) support chosen for consideration is HAL/S mainly because at the time it was one of the few HOLs with flight computer experience and it is the language used on the Shuttle program. The overall purpose of IVTS is to provide a 'user-friendly' software testing system which is highly modular, user controlled, and cooperative in nature.

Foudriat, E. C.↗

Use of an engineering data management system in the analysis of Space Shuttle Orbiter tiles

This paper demonstrates the use of an engineering data management system to facilitate the extensive stress analyses of the Space Shuttle Orbiter thermal protection system. Descriptions are given of the approach and methods used (1) to gather, organize, and store the data, (2) to query data interactively, (3) to generate graphic displays of the data, and (4) to access, transform, and prepare the data for input to a stress analysis program. The relational information management system was found to be well suited to the tile analysis problem because information related to many separate tiles could be accessed individually from a data base having a natural organization from an engineering viewpoint. The flexible user features of the system facilitated changes in data content and organization which occurred during the development and refinement of the tile analysis procedure. Additionally, the query language supported retrieval of data to satisfy a variety of user-specified conditions.

Giles, G. L.↗

Development of an analytical method to predict helicopter main rotor performance in icing conditions

Historically, certification of a helicopter for flight into known icing conditions was a problem. This is because of the current emphasis on flight testing for verification of system performance. Flight testing in icing conditions is difficult because, in addition to being dangerous and expensive, many times conditions which are sought after cannot be readily found in nature. The problem is compounded for helicopters because of their small range in comparison to many fixed wing aircraft. Thus, helicopters are forced to wait for conditions to occur in a certain region rather than seeking them out. These and other drawbacks to flight testing prompted extreme interest in developing validated alternatives to flight testing. One such alternative is theoretical prediction. It is desirable to have the ability to predict how a helicopter will perform when subjected to icing conditions. Herein, calculations are restricted to the main rotor, and are illustrated. The computational tool used to obtain performance is the lifting line analysis of B65. B65 incorporates experimental data into data banks in order to determine the section lift, drag, and moment characteristics of various airfoils at different Mach numbers and angles of attack. The local flow angle is calculated at user specified radial locations. This flow angle, along with the local Mach number is then cross referenced with the airfoil tables to obtain the local section characteristics. The local characteristics are then integrated together to obtain the entire rotor attributes. Once the clean performance is known, characterization of the type and shape of ice which accretes on the rotor blades is obtained using the analysis of LEWICE. The Interactive Boundary Layer (IBL) method then calculates the 2-D characteristics of the iced airfoil for input into the airfoil data bank of B65. Calculations are restricted to natural ice shedding and it is assumed that no de-icing takes place. Once the new lift, drag, and moment characteristics are known for the entire blade radius, this information is fed into B65, where the iced performance is then calculated.

Britton, Randall K.↗

Development of alternative data analysis techniques for improving the accuracy and specificity of natural resource inventories made with digital remote sensing data

An investigation was conducted into ways to improve the involvement of state and local user personnel in the digital image analysis process by isolating those elements of the analysis process which require extensive involvement by field personnel and providing means for performing those activities apart from a computer facility. In this way, the analysis procedure can be converted from a centralized activity focused on a computer facility to a distributed activity in which users can interact with the data at the field office level or in the field itself. A general image processing software was developed on the University of Minnesota computer system (Control Data Cyber models 172 and 74). The use of color hardcopy image data as a primary medium in supervised training procedures was investigated and digital display equipment and a coordinate digitizer were procured.

Lillesand, T. M.↗

Advancing Diagnostic Model Evaluation to Better Understand Water Shortage Mechanisms in Institutionally Complex River Basins

Abstract Water resources systems models enable valuable inferences on consequential system stressors by representing both the geophysical processes determining the movement of water and the human elements distributing it to its various competing uses. This study contributes a diagnostic evaluation framework that pairs exploratory modeling with global sensitivity analysis to enhance our ability to make inferences on water scarcity vulnerabilities in institutionally complex river basins. Diagnostic evaluation of models representing institutionally complex river basins with many stakeholders poses significant challenges. First, it needs to exploit a large and diverse suite of simulations to capture important human‐natural system interactions as well as institutionally aware behavioral mechanisms. Second, it needs to have performance metrics that are consequential and draw on decision‐relevant model outputs that adequately capture the multisector concerns that emerge from diverse basin stakeholders. We demonstrate the proposed model diagnostic framework by evaluating how potential interactions between changing hydrologic conditions and human demands influence the frequencies and durations of water shortages of varying magnitudes experienced by hundreds of users in a subbasin of the Colorado River. We show that the dominant factors shaping these effects vary both across users and, for an individual user, across percentiles of shortage magnitude. These differences hold even for users sharing diversion locations, demand levels or water right seniority. Our findings underline the importance of detailed institutional representation for such basins, as institutions strongly shape how dominant factors of stakeholder vulnerabilities propagate through the complex network of users.

Hadjimichael, Antonia↗

Tracking Aerosol Convection Interactions Experiment (TRACER) Field Campaign Report

Convective clouds serve a critical role in the Earth’s energy and water cycles through their transport of heat, moisture, momentum, and chemical species through the troposphere driving the global circulation (e.g., Hartmann et al. 1984, Del Genio et al. 2012, Su et al. 2014). On more local scales, convective clouds impact the atmospheric heating profile through diabatic heating effects, removal of water from the atmospheric column through precipitation, and conditioning of the local environment impacting further development of clouds (e.g., Sullivan and Voigt 2021). These critical roles underscore the importance of realistic representation of convective processes across scales of models from large-eddy simulation (LES), to convection-permitting models (CPM; e.g., Kendon et al. 2020, Marinescu et al. 2021), to numerical weather prediction (NWP) models used for operational weather forecasting, to Earth system models used to predict climate sensitivity (Sanderson et al. 2011, Sherwood et al. 2014, Tomassini et al. 2014, Zhao et al. 2016, Cronin et al. 2017). A key component of improving model representation of convective clouds is better quantification and parameterization of updraft microphysics and dynamics, including their interactions with the surrounding environment and storm organization (Bony et al. 2015, Hagos and Houze 2016, Donner et al. 2016, Morrison et al. 2020). Aerosol is an important environmental factor that could affect convective clouds and precipitation since cloud droplet and ice formation processes are initiated by it. Andrae et al. (2004) hypothesized that aerosols associated with increased biomass burning particles acting as cloud condensation nuclei (CCN) result in smaller and more monodisperse cloud droplets leading to suppression of warm rain formation, ultimately leading to more cloud water being lofted above the freezing level based on observations in the Amazon region. The subsequent increase in latent heat release increases the buoyancy of rising convective parcels invigorating the deep convection. This work was followed by a description of the theoretical basis for this “cold-phase invigoration” by Rosenfeld et al. (2008), who argued that it could have a significant effect for deep convective clouds with warm cloud-bases. Several modeling studies (e.g., Khain et al. 2005, 2009, van den Heever et al. 2006, Fan et al. 2007, 2009, 2012, Lee et al. 2008, Storer et al. 2010, Lebo et al. 2012, Storer and van den Heever 2013, Chen et al. 2020, Dagan et al. 2022) have investigated these aerosol-convection interactions and the environmental factors that influence their relative importance and magnitude. More recently, several studies have indicated that “warm-phase invigoration”, the enhancement of convection through condensational heating, also appears to play a role in enhancing both shallow cumuli (Seiki and Nakajima 2014, Saleeby et al 2015) and deeper tropical convection (Lebo and Seinfeld 2011, Khain et al. 2012, Sheffield et al 2015, Fan et al. 2018, Igel and van den Heever 2021), as well as Houston thunderstorms (Fan et al. 2007, 2020). However, still other studies have provided additional evidence of systematic biases in simulated convective outflow ice size distribution properties, which are consistent with a lack of poorly understood secondary ice production within convective updrafts (e.g., Fridlind et al. 2017). To help address these critical gaps in our understanding of cloud processes, aerosol processes and aerosol-cloud interactions, the Tracking Aerosol Convection Interactions Experiment was designed building upon efforts by the Aerosol, Cloud, Precipitation and Climate (ACPC) Initiative (http://acpcintiative.org/), a joint effort of the International Geosphere-Biosphere Programme (IGBP) and the World Climate Research Program (WCRP) that focused on resolving uncertainties in the interactions between aerosol and clouds towards better understanding the role that these interactions play in the climate system. The TRACER campaign was motivated by recommendations from a number of pilot studies undertaken by ACPC (van den Heever et al. 2017, Fridlind et al. 2019, Hu et al. 2019, Fan et al. 2020, Marinescu et al. 2021, Hernandez-Deckers et al. 2022) that pointed towards the southeastern Texas region as a locale where aerosol-convection interactions could be studied owing to the copious occurrence of isolated convection during the summer months accompanied by diverse and significant sources of aerosols from both anthropogenic and natural sources. The TRACER campaign began on 01 October 2021 and extended through 30 September 2022 with an intensive operational period (IOP) during June-September 2022. Three main sites (Table 1) were managed by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility.

54 ENVIRONMENTAL SCIENCES↗

WRF-ELM v1.0: a regional climate model to study land–atmosphere interactions over heterogeneous land use regions

Abstract. The Energy Exascale Earth System Model (E3SM) Land Model (ELM) is a state-of-the-art land surface model that simulates the intricate interactions between the terrestrial land surface and other components of the Earth system. Originating from the Community Land Model (CLM) version 4.5, ELM has been under active development, with added new features and functionality, including plant hydraulics, radiation–topography interaction, subsurface multiphase flow, and more explicit land use and management practices. This study integrates ELM v2.1 with the Weather Research and Forecasting (WRF; WRF-ELM) model through a modified Lightweight Infrastructure for Land Atmosphere Coupling (LILAC) framework, enabling affordable high-resolution regional modeling by leveraging ELM's innovative features alongside WRF's diverse atmospheric parameterization options. This framework includes a top-level driver for variable communication between WRF and ELM and Earth System Modeling Framework (ESMF) caps for the WRF atmospheric component and ELM workflow control, encompassing initialization, execution, and finalization. Importantly, this LILAC–ESMF framework demonstrates a more modular approach compared to previous coupling efforts between WRF and land surface models. It maintains the integrity of ELM's source code structure and facilitates the transfer of future developments in ELM to WRF-ELM. To test the ability of the coupled model to capture land–atmosphere interactions over regions with a variety of land uses and land covers, we conducted high-resolution (4 km) WRF-ELM ensemble simulations over the Great Lakes region (GLR) in the summer of 2018 and systematically compared the results against observations, reanalysis data, and WRF-CTSM (WRF coupled with the Community Terrestrial Systems Model). In general, the coupled WRF-ELM model has reasonably captured the spatial distribution of surface state variables and fluxes across the GLR, particularly over the natural vegetation areas. The evaluation results provide a baseline reference for further improvements in ELM in the regional application of high-resolution weather and climate predictions. Our work serves as an example to the model development community for expanding an advanced land surface model's capability to represent fully-coupled land–atmosphere interactions at fine spatial scales. The development and release of WRF-ELM marks a significant advancement for the ELM user community, providing opportunities for fine-scale regional representation, parameter calibration in coupled mode, and examination of new schemes with atmospheric feedback.

54 ENVIRONMENTAL SCIENCES↗

Automating Mission Scheduling for Space-Based Observatories

In this paper we describe the use of our planning and scheduling framework, HSTS, to reduce the complexity of science mission planning. This work is part of an overall project to enable a small team of scientists to control the operations of a spacecraft. The present process is highly labor intensive. Users (scientists and operators) rely on a non-codified understanding of the different spacecraft subsystems and of their operating constraints. They use a variety of software tools to support their decision making process. This paper considers the types of decision making that need to be supported/automated, the nature of the domain constraints and the capabilities needed to address them successfully, and the nature of external software systems with which the core planning/scheduling engine needs to interact. HSTS has been applied to science scheduling for EUVE and Cassini and is being adapted to support autonomous spacecraft operations in the New Millennium initiative.

Pell, Barney↗

2021 Stewardship Science Academic Programs Annual

I am a staff scientist at Sandia National Laboratories (SNL). I work on multiple fundamental-science projects and lead modeling/data-analysis for the stellar opacity experiments. I also work with theorists to refine plasma material-property calculations to make NNSA simulations more predictable. These are challenging and important problems for national security. In fact, our experiments raised questions about “opacity”, the property of matter that controls energy transport inside stars. This work was published by Nature due to its serious implication over broad applications, and our team received NNSA Defense Program Award of Excellence, both in 2015. Work at SNL is collegial and full of learning through interactions with the world’s finest experimentalists and theorists. When I started my Ph.D. program, working at a national lab was a dream position. Today, I collaborate with top scientists to solve mission-critical problems. The Stewardship Science Academic Programs (SSAP) and National Laser Users’ Facility (NLUF) played a vital role in the efficient learning and seamless transition to SNL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Reinventing Image Detective: An Evidence-Based Approach to Citizen Science Online

Usability studies demonstrate that web users are notoriously impatient, spending as little as 15 seconds on a home page. How do you get users to stay long enough to understand a citizen science project? How do you get users to complete complex citizen science tasks online? Image Detective, a citizen science project originally developed by scientists and science engagement specialists at the NASA Johnson Space center to engage the public in the analysis of images taken from space by astronauts to help enhance NASA's online database of astronaut imagery, partnered with the CosmoQuest citizen science platform to modernize, offering new and improved options for participation in Image Detective. The challenge: to create a web interface that builds users' skills and knowledge, creating engagement while learning complex concepts essential to the accurate completion of tasks. The project team turned to usability testing for an objective understanding of how users perceived Image Detective and the steps required to complete required tasks. A group of six users was recruited online for unmoderated and initial testing. The users followed a think-aloud protocol while attempting tasks, and were recorded on video and audio. The usability test examined users' perception of four broad areas: the purpose of and context for Image Detective; the steps required to successfully complete the analysis (differentiating images of Earth's surface from those showing outer space and identifying common surface features); locating the image center point on a map of Earth; and finally, naming geographic locations or natural events seen in the image. Usability test findings demonstrated that the following best practices can increase participation in Image Detective and can be applied to the successful implementation of any citizen science project: (1) Concise explanation of the project, its context, and its purpose; (2) Including a mention of the funding agency (in this case, NASA); (3) A preview of the specific tasks required of participants; (4) A dedicated user interface for the actual citizen science interaction. In addition, testing revealed that users may require additional context when a task is complex, difficult, or unusual (locating a specific image and its center point on a map of Earth). Video evidence will be made available with this presentation.

Romano, Cia↗

Virtual Assistant for First Responders Using Natural Language Understanding and Optical Character Recognition

Commercial deep learning capabilities are available for many applications such as computer vision processing and intelligent chat bots. The Google Cloud Platform product Google Dialogflow provides lifelike conversational artificial intelligence (AI) using machine learning (ML) to generate natural conversations between computers and humans. This ML utilizes natural language understanding (NLU) to recognize a user’s intent and extracts key information into a form of entities. We have developed a user-friendly application through understanding the hazardous material database, first aid safety guidelines and observing the process of first responders who access this information in the field. We created the Trusted and Explainable Artificial Intelligence for Saving Lives (TruePAL) virtual assistant using Dialogflow1 and TensorFlow2 paired with EasyOCR.3 The chatbot supports first responders by providing voice interaction which helps limit additional steps such as browsing through multiple categories when searching for information. Using feedback from our field interviews, the voice interface has been developed to enable the first responder to focus on the immediate emergency. With less distractions, the first responder is able to engage the incident more effectively. The partial hands-free TruePAL chatbot assistant improves the accessibility to the correct guidance by an average of 1.9 seconds compared to the widely used application, NIH WISER, which requires full attention to operate. We combined this intelligent chatbot with a separate visual processing capability to produce hazardous signage analysis and generate the proper guidance for first responders. With the evolving functionality of AI tools, the use of virtual assistants in first responder technology will be an advancement, benefiting the safety of both first responders and civilians.

Chow, Edward↗

Photoelectron spectroscopy and computational investigations of the electronic structures and noncovalent interactions of cyclodextrin-closo-dodecaborate anion complexes x-CD·B12X122- (x = a, ß, y; X = H, F)

We report a joint negative ion photoelectron spectroscopy (NIPES) and computational study on the electronic structures and noncovalent interactions of a series of cyclodextrin-closo-dodecaborate dianion complexes, ?-CD·B12X122- (? = a, ß, ?; X = H, F). The measured vertical / adiabatic detachment energies (VDEs / ADEs) are 1.15/0.93, 3.55/3.20, 3.90/3.60, and 3.85/3.60 eV for B12H122- and its a-, ß-, ?-CD complexes, respectively; while the corresponding values are 1.90/1.70, 4.00/3.60, 4.33/3.95, and 4.30/3.85 eV for the X = F case. These results show that the inclusion of B12X122- into the CD cavities greatly increase the electronic stability of the dianions. The effect of electronic stabilization for ß-CD is roughly the same as for ?-CD, both being considerably stronger than that for a-CD. Density functional theory (DFT) based geometry optimization reveals that B12X122- are inserted into CDs increasingly deeper from a-CD to ?-CD. The calculated VDEs and ADEs agree with the experiments well, particularly, reproducing the electron binding energy (EBE) trends. The molecular orbital analyses indicate that the most loosely bound photodetached electrons origin from the guest B12X122- moieties. In addition to a shift of all signals to larger EBE, significant changes in the signal patterns are observed. At low EBE, this is due to the splitting of highly degenerate B12X122- orbitals, while at high EBE, photodetachment from CD oxygens contributes to the new bands. The guest B12X122- and host CD nocovalent, size-specific interaction based on the independent gradient model (IGM) and energy decomposition analysis (EDA), is dominated by electrostatic interactions. The analysis further unravels unambiguiously the existence of dihydrogen bonding and how it affects the total energy that stabilizes the host-guest complexes of CDs·B12H122- compared to the general hydrogen bonding interaction in CDs·B12F122-. This work clearly exhibits strong influences on the electronic structures of dodecaborates upon clustering with CDs, with both size (a-, ß-, ?-) and molecular (X = H or F) specificities, thus providing critical molecular-level information on the cyclodextrin-closo-dodecaborate interactions of interest to medical applications, e.g. Boron neutron capature therapy. The NIPES experiments done at PNNL were supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Bioscience (X.-B.W.) and was performed at the EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. H.S. and Z.S. acknowledge the funding support of National Natural Science Foundation of China (Nos.11727810, 61720106009 and 21603074), the Science and Technology Commission of Shanghai Municipality (Nos. 19JC1412200), and the Program of Introducing Talents of Discipline to Universities 111 project (B12024). Z. L. thanks the China Scholarship Council (CSC) for financial support. We acknowledge the ECNU Multifunctional Platform for Innovation (001) and HPC Research Computing Team for providing computational and storage resources. J.W. acknowledges support from the Alexander von Humboldt foundation (Feodor Lynen Fellowship and Rückkehrerstipendium), a Freigeist fellowship of the Volkswagenfoundation and Prof. Vladimir A. Azov for helpful discussions.

Li, Zhipeng↗