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NASA NTRS2008

Radiation effects assessment of MRAM devices

The Magneto-resistive Random Access Memory (MRAM) from Freescale Semiconductor, MR2A16A, was subjected to heavy ion single event testing. Test results show that this device is sensitive to Single Event Latchup (SEL). The sensitivity of the MRAM was attributed to the complementary metal oxide semiconductor (CMOS) process in which the active portion of this device is constructed. Therefore, the device must be used with caution and may require mitigation techniques if used in a space environment. There was no indication that the MRAM technology itself, the memory element construction, is subject to damage from heavy ions.

McClure, Steve↗

NASA NTRS2021

Potential of Full-polarimetric P- and L-band Sar Data in Characterizing Post-fire Recovery of Arctic Tundra

We used the airborne full polarimetric L-band and P-band SAR (PolSAR) data collected from recent NASA ABoVE Arctic Boreal Vulnerability Experiment (ABoVE) airborne campaign to understand the sensitivity of longwave radar backscatter intensity and phase to post-fire recovery process of Arctic tundra. The 2007 Anaktuvuk River fire was used as a case study. At 10-year post-fire, we observed a strong increase (>~4 dB) in both the P- and L-band radar backscatter in the severely burned areas, in contrast to limited backscatter differences (VV, VH) between burned and unburned areas at C-band. The polarimetric target decomposition analysis indicated a general trend towards more random surface scattering, and strong increases of the double-bounce and volumetric scattering power at both P- and L-band in the burned areas. Large differences were also observed in the Pauli phase angle and the dominant-scattering-type Touzi phase angle between the burned and unburned areas. The above changes are likely caused by increasing surface roughness and microtopography due to thermokarst development and ice degradation, and increasing subsurface scattering due to an overall drier and deeper active layer in the burned areas

Miller, Charles E.↗

NASA NTRS2023

Large-Scale Groundwater Monitoring in Brazil Assisted With Satellite-Based Artificial Intelligence Techniques

Here, we develop and test an artificial intelligence (AI)-based approach to monitor major Brazilian aquifers. The approach combines Gravity Recovery and Climate Experiment (GRACE) data and ground-based hydrogeological measurements from Brazil’s Integrated Groundwater Monitoring Network at hundreds of wells distributed in twelve aquifers across the country. We tested model ensembles based on three AI approaches: Extreme Gradient Boost, Light Gradient Boosting Model and CatBoost, followed by a Linear Regression (LR) step. The approach is further boosted with wavelet and seasonal decomposition processes applied to GRACE data. To determine the AI-based model’s sensitivity to data availability, we propose four experiments combining hydrogeological measurements from different aquifers. Groundwater storage estimates from the Global Land Data Assimilation System (GLDAS) are used as benchmark. A sensitivity analysis shows that the LR-based model ensemble is the best suited and to reproduce groundwater storage change in all studied Brazilian aquifers. Results show that the proposed approach outperforms GLDAS in all experiments, with an RMSE value of 2.68cm for the experiment that covers all monitored wells in Brazil. GLDAS resulted in RMSE=6.76cm. Using our AI model outputs, we quantified the groundwater storage change of two major aquifers, Urucuia and Bauru-Caiuá, over the past two decades: -31km 3 and -6km 3 , respectively. Water loss is driven by a prolonged drought across most of the country and intensification of groundwater pumping for irrigation. This study demonstrates that combining satellite data and AI can be a cost-effective alternative to monitor poorly equipped aquifers at the continental scale, with possible global replicability.

GRACE↗

DOE OSTI2021

Colossal Grains for a New Structural Paradigm in Thin-Film Photovoltaics

II-VI based thin-film photovoltaics (PV) have experienced substantial commercial success on a foundation of fast large-scale deposition and processing. This type of processing, regardless of material type, nearly always results in small grain (nm to several um diameters) polycrystalline material that, if not for effective grain boundary (GB) and defect passivation, would severely limit PV performance. In the case of CdTe based PV technology, the nearly ubiquitous CdCl2 treatment is used, in part, to passivate the polycrystalline p-type absorber even though Cl is known to (and used to) compensate p-type II-VI materials. Given that VOC is still the most limited performance metric and it can only be improved through higher p-type absorber concentrations, CdCl2 treatments may be holding the technology back. In this talk, we will discuss results related to a process by which small grain CdSeTe material is rapidly transformed into very large grain material (100-1000um diameters, Fig. 1a). This explosive recrystallization, which we have termed colossal grain growth (CGG), occurs by a Cl free process with thin films (<10um) deposited using the same fast deposition techniques the industry has relied on for more than a decade. Our modeling suggests that GB recombination becomes significantly less important at these grain sizes and thus may eliminate the need for a CdCl2 treatment. This result is complimented by previous results of epitaxial growth at high rates on single crystal seed layers. Thin CdSeTe CGG seed layers can be used for rapid epitaxy of CdTe to complete a standard device stack (Fig.1b). This is an optimistic view and the current limitations and challenges related to this process and these materials will also be discussed, including alloy and substrate roughness sensitivity, intragrain material quality, and complex defect chemistry. These challenges are not insignificant but overcoming them may enable a new structural paradigm for thin-film PV.

CdTe↗

DOE OSTI2024

Advanced Characterization of Solid-State Battery Materials Using Neutron Scattering Techniques

Advanced batteries require advanced characterization techniques, and neutron scattering is one of the most powerful experimental methods available for studying next-generation battery materials. Neutron scattering offers a non-destructive method to probe the complex structural and chemical processes occurring in batteries during operation in truly in situ/in operando measurements with a high sensitivity to battery-relevant elements such as lithium. Neutrons have energies comparable to the energies of excitations in materials and wavelengths comparable to atomic distances in the solid state, thus giving access to study structural and dynamical properties of materials on an atomic scale. In this review, a broad overview of selected neutron scattering techniques is presented to illustrate how neutron scattering can be used to gain invaluable information of solid-state battery materials, with a focus on in situ/in operando methods. These techniques span multiple decades of length and time scales to uncover the complex processes taking place fundamentally on the atomic scale and to determine how these processes impact the macroscale properties and performance of functional battery systems. This review serves the solid-state battery research community by examining how the unique capabilities of neutron scattering can be applied to answer critical and unresolved questions of materials research in this field. A thorough and broad perspective is provided with numerous practical examples showing these techniques in action for battery research.

25 ENERGY STORAGE↗

NASA NTRS2021

Large-Eddy Simulations of Marine Boundary-Layer Clouds Associated With Cold Air Outbreaks During the Activate Campaign – Part 1: Case Setup and Sensitivities to Large-Scale Forcings

Large-eddy simulation (LES) is able to capture key boundary-layer (BL) turbulence and cloud processes. Yet, large-scale forcing and surface turbulent fluxes of sensible and latent heat are often poorly prescribed for LES simulations. We derive these quantities from measurements and reanalysis obtained for two cold air outbreak (CAO) events during Phase I of the Aerosol Cloud meTeorology Interactions oVer the western ATlantic Experiment (ACTIVATE) in February-March 2020. We study the two contrasting CAO cases by performing LES and test the sensitivity of BL structure and clouds to large-scale forcings and turbulent heat fluxes. Profiles of atmospheric state and large-scale divergence and surface turbulent heat fluxes obtained from the reanalysis data ERA5 agree reasonablywell with those derived fromACTIVATE field measurements for both cases at the sampling time and location. Therefore, we adopt the time evolving heat fluxes, wind and advective tendencies profiles from ERA5 reanalysis data to drive the LES.We find that large-scale thermodynamic advective tendencies and wind relaxations are important for the LES to capture the evolving observed BL meteorological states characterized by the hourly ERA5 reanalysis data and validated by the observations. We show that the divergence (or vertical velocity) is important in regulating the BL growth driven by surface heat fluxes in LES simulations. The evolution of liquid water path is largely affected by the evolution of surface heat fluxes. The liquid water path imulated in LES agrees reasonably well with the ACTIVATE measurements. This study paves the path to investigate aerosol-cloud-meteorology interactions using LES informed and evaluated by ACTIVATE field measurements.

Large-eddy simulation↗

DOE OSTI2025

High precision monitoring of outgassing species in model EUV photoresists with a cavity ring-down spectrometer

Extreme ultraviolet (EUV) photoresists play a pivotal role in advancing nanopatterning technologies by balancing image quality and sensitivity. The outgassing behavior of photoresist thin films under EUV and deep ultraviolet (DUV) exposure reveals chemical details relevant to their performance. This study focuses on utilizing an analytical technique not previously used in photolithography, the tabletop cavity ring-down spectrometer, to investigate outgassing dynamics in EUV photoresists, enabling precise chemical identification and deeper insights into resist processing. The spectrometer’s enhanced laser path length (~20 km) and broadband absorption capabilities in the CH overtone region allow for sensitive and temporally resolved detection of outgassed species. Using a model resist comprising a polymer matrix with a photoacid generator and quencher, we analyzed the influence of time delays between exposure and Post-Exposure Bake (PEB) as well as storage under varying environmental conditions. Suppression of isobutylene outgassing and thickness loss was observed with extended delays between exposure and PEB, potentially linked to water absorption and acid deactivation. The technique proved highly effective in distinguishing subtle chemical differences between processing stages. Delay times and their environmental conditions, particularly humidity, reduce outgassing and thickness loss of photoresists during PEB, suggesting decreased acid-driven deprotection. This can potentially impact sensitivity, defectivity, and roughness of resist patterns, necessitating precise monitoring and control.

Lüttgenau, Bernhard↗

DOE OSTI2025

Status of the Mu2e experiment

The Mu2e experiment at Fermilab searches for the coherent, neutrino-less conversion of a μ − to e − in the Coulomb field of Al nuclei, that represents one of the cleanest Charged Lepton Flavor Violating (CLFV) processes for exploring Beyond the Standard Model (BSM) physics. Mu2e aims to improve previous sensitivity by four orders of magnitude, with a distinctive signature provided by identifying mono-energetic electrons with energy slightly below the muon rest mass. To reach this goal, the experiment will use the highest intensity pulsed muon beam in the world, with up to 6 × 1 0 9 stopped muons/sec. This is achieved using the Fermilab proton beam and the design and realization of a unique 25 m long superconducting solenoidal system. The high beam intensity relies upon minimizing beam losses in the slow extraction region, indicating an opportunity of using bent crystals for shadowing. A high-resolution straw tracker and a fast CsI crystal calorimeter identify the conversion electron. Both detectors are inserted behind the Stopping Target in the last solenoid section. A Cosmic Ray Veto covers a large part of the solenoids to suppress background produced by cosmic rays. In this paper, we report the details of the experimental layout, the construction status of the magnetic system and detectors, and a short description of the simulation and realization of the bent crystals. Performing crystal channeling in front of the first slow extraction septa will allow beam shadowing and largely reduce beam losses. •Charge Lepton Flavor Violation processes: μ − → e − conversion.•Large Superconducting Solenoid system.•High-Intensity beams•High precision detectors.•Crystal channeling.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2020

Revisiting the Effectiveness Of HCHO/NO2 Ratios for Inferring Ozone Sensitivity to Its Precursors Using High Resolution Airborne Remote Sensing Observations in A High Ozone Episode During the KORUS-AQ Campaign

The nonlinear chemical processes involved in ozone production (P(O3)) have necessitated using proxy indicators to convey information about the primary dependence of P(O3) on volatile organic compounds (VOCs) or nitrogen oxides (NOx). In particular, the ratio of remotely sensed columns of formaldehyde (HCHO) to nitrogen dioxide (NO2) has been widely used for studying O3 sensitivity. Previous studies found that the errors in retrievals and the incoherent relationship between the column and the near-surface concentrations are a barrier in applying the ratio in a robust way. In addition to these obstacles, we provide calculational-observational evidence, using an ensemble of 0-D photochemical box models constrained by DC-8 aircraft measurements on an ozone event during the Korea-United States Air Quality (KORUS-AQ) campaign over Seoul, to demonstrate the chemical feedback of NO2 on the formation of HCHO is a controlling factor for the transition line between NOx-sensitive and NOx-saturated regimes. A fixed value (~2.7) of the ratio of the chemical loss of NOx (LNOx) to the chemical loss of HO2+RO2 (LROx) perceptibly differentiates the regimes. Following this value, data points with a ratio of HCHO/NO2 less than 1 can be safely classified as NOx-saturated regime, whereas points with ratios between 1 and 4 fall into one or the other regime. We attribute this mainly to the HCHO-NO2 chemical relationship causing the transition line to occur at larger (smaller) HCHO/NO2 ratios in VOC-rich (VOC-poor) environments. We then redefine the transition line to LNOx/LROx~2.7 that accounts for the HCHO-NO2 chemical relationship leading to HCHO = 3.7 × (NO2 – 1.14 × 1016 molec.cm-2). Although the revised formula is locally calibrated (i.e., requires for readjustment for other regions), its mathematical format removes the need for having a wide range of thresholds used in HCHO/NO2 ratios that is a result of the chemical feedback. Therefore, to be able to properly take the chemical feedback into consideration, the use of HCHO = a × (NO2 – b) formula should be preferred to the ratio in future works. We then use the Geostationary Trace gas and Aerosol Sensor Optimization (GeoTASO) airborne instrument to study O3 sensitivity in Seoul. The unprecedented spatial (250 × 250 m2) and temporal (~every 2 h) resolutions of HCHO and NO2 observations form the sensor enhance our understanding of P(O3) in Seoul; rather than providing a crude label for the entire city, more in-depth variabilities in chemical regimes are observed that should be able to inform mitigation strategies correspondingly.

KORUS-AQ; formaldehyde; NOx; VOC; OMI; GeoTASO; oz↗

NASA NTRS1988

A high speed data acquisition and analysis system for transonic velocity, density, and total temperature fluctuations

The high speed Dynamic Data Acquisition System (DDAS) is described which provides the capability for the simultaneous measurement of velocity, density, and total temperature fluctuations. The system of hardware and software is described in context of the wind tunnel environment. The DDAS replaces both a recording mechanism and a separate data processing system. The data acquisition and data reduction process has been combined within DDAS. DDAS receives input from hot wires and anemometers, amplifies and filters the signals with computer controlled modules, and converts the analog signals to digital with real-time simultaneous digitization followed by digital recording on disk or tape. Automatic acquisition (either from a computer link to an existing wind tunnel acquisition system, or from data acquisition facilities within DDAS) collects necessary calibration and environment data. The generation of hot wire sensitivities is done in DDAS, as is the application of sensitivities to the hot wire data to generate turbulence quantities. The presentation of the raw and processed data, in terms of root mean square values of velocity, density and temperature, and the processing of the spectral data is accomplished on demand in near-real-time- with DDAS. A comprehensive description of the interface to the DDAS and of the internal mechanisms will be prosented. A summary of operations relevant to the use of the DDAS will be provided.

Clukey, Steven J.↗

DOE OSTI2026

Informing Robust Functional Relationship Benchmarks: An Evaluation of the Temperature Sensitivity of Ecosystem Respiration Across the Arctic-Boreal Region

During land model development, simulated carbon dynamics are often benchmarked against observational data sets to evaluate model performance. Functional relationship benchmarks are the relationship between a driving variable (e.g., temperature) and a response variable (e.g., ecosystem respiration) and are a promising tool for assessing model performance by evaluating modeled sensitivities to changing environmental conditions. However, observed functional relationships can be influenced by choices made during data collection and throughout the benchmarking process, impacting the inferred skill of land models. To avoid misrepresenting a model's true performance, it is necessary to systematically evaluate best practices when constructing functional relationship benchmarks. We developed a set of guidelines for constructing functional relationship benchmarks, considering the choice of data set, number of daily observations, temporal extent, and temporal resolution across Alaska and Canada over a 20-year period from 2001 to 2020. The temperature sensitivity of ecosystem respiration from observations, evaluated through an apparent Q 10 , is highly variable both spatially and as a result of the data processing approach applied in the benchmark formation. When benchmarking 13 models from the Warming Permafrost Model Intercomparison Project (WrPMIP), the range in inferred model skill is substantially impacted by the choices applied in constructing functional relationship benchmarks. The inferred performance of a given model is most sensitive to the number of daily observations and temporal extent, followed by choice of benchmark data set and temporal averaging. Results from this analysis can guide the development of consistent and robust functional relationships for future model evaluation studies.

Poe, Jeralyn [Northern Arizona University, Flagsta↗

DOE OSTI2022

Mesh objective stochastic simulations of quasibrittle fracture

Continuum finite element (FE) modeling of damage and failure of quasibrittle structures suffers from the spurious mesh sensitivity due to strain localization. Here this issue has been addressed for deterministic analysis through the development of localization limiters. Here this study proposes a mechanism-based model to mitigate the mesh sensitivity in stochastic FE simulations of quasibrittle fracture. The interest is placed on the analysis of large-size structures, where the mesh size is conveniently chosen to be larger than the width of the fracture process zone as well as the correlation length of the random fields of constitutive properties. The present model is formulated within the framework of continuum damage mechanics. Two localization parameters are introduced to describe the evolution of the damage pattern of each finite element. These parameters are used to guide the energy regularization of the constitutive law, as well as to formulate the mesh-dependent probability distributions of constitutive properties. Depending on the prevailing damage pattern, different energy regularization schemes and mesh dependence of the probability distribution functions are used in the constitutive law. The model is applied to simulate the stochastic failure behavior of quasibrittle structures of different geometries featuring different failure processes including damage initiation, localization, and propagation. It is shown that using fixed probability distribution functions of constitutive properties could lead to strong mesh dependence of the prediction of the mean and variance of the structural load capacity. The probability distribution functions of constitutive properties must be linked to the damage pattern, which may evolve during the failure process. Such a mechanism-based modeling of the probability distributions of constitutive properties is essential for mitigating the spurious mesh sensitivity in stochastic FE analysis of quasibrittle fracture.

42 ENGINEERING↗

NASA NTRS1991

NASA-SETI microwave observing project: Targeted Search Element (TSE)

The Targeted Search Element (TSE) performs one of two complimentary search strategies of the NASA-SETI Microwave Observing Project (MOP): the targeted search. The principle objective of the targeted search strategy is to scan the microwave window between the frequencies of one and three gigahertz for narrowband microwave emissions eminating from the direction of 773 specifically targeted stars. The scanning process is accomplished at a minimum resolution of one or two Hertz at very high sensitivity. Detectable signals will be of a continuous wave or pulsed form and may also drift in frequency. The TSE will possess extensive radio frequency interference (RFI) mitigation and verification capability as the majority of signals detected by the TSE will be of local origin. Any signal passing through RFI classification and classifiable as an extraterrestrial intelligence (ETI) candidate will be further validated at non-MOP observatories using established protocol. The targeted search will be conducted using the capability provided by the TSE. The TSE provides six Targeted Search Systems (TSS) which independently or cooperatively perform automated collection, analysis, storage, and archive of signal data. Data is collected in 10 megahertz chunks and signal processing is performed at a rate of 160 megabits per second. Signal data is obtained utilizing the largest radio telescopes available for the Targeted Search such as those at Arecibo and Nancay or at the dedicated NASA-SETI facility. This latter facility will allow continuous collection of data. The TSE also provides for TSS utilization planning, logistics, remote operation, and for off-line data analysis and permanent archive of both the Targeted Search and Sky Survey data.

Webster, L. D.↗

NASA NTRS2008

Sensitivity of Polar Stratospheric Ozone Loss to Uncertainties in Chemical Reaction Kinetics

Several recent observational and laboratory studies of processes involved in polar stratospheric ozone loss have prompted a reexamination of aspect of out understanding for this key indicator of global change. To a large extent, our confidence in understanding and projecting changes in polar and global ozone is based on our ability to to simulate these process in numerical models of chemistry and transport. These models depend on laboratory-measured kinetic reaction rates and photlysis cross section to simulate molecular interactions. In this study we use a simple box-model scenario for Antarctic ozone to estimate the uncertainty in loss attributable to known reaction kinetic uncertainties. Following the method of earlier work, rates and uncertainties from the latest laboratory evaluation are applied in random combinations. We determine the key reaction and rates contributing the largest potential errors and compare the results to observations to evaluate which combinations are consistent with atmospheric data. Implications for our theoretical and practical understanding of polar ozone loss will be assessed.

Kawa, S. Randolph↗

NASA NTRS2008

Sensitivity of Polar Stratospheric Ozone Loss to Uncertainties in Chemical Reaction Kinetics

Several recent observational and laboratory studies of processes involved in polar stratospheric ozone loss have prompted a reexamination of aspects of our understanding for this key indicator of global change. To a large extent, our confidence in understanding and projecting changes in polar and global ozone is based on our ability to simulate these processes in numerical models of chemistry and transport. The fidelity of the models is assessed in comparison with a wide range of observations. These models depend on laboratory-measured kinetic reaction rates and photolysis cross sections to simulate molecular interactions. A typical stratospheric chemistry mechanism has on the order of 50- 100 species undergoing over a hundred intermolecular reactions and several tens of photolysis reactions. The rates of all of these reactions are subject to uncertainty, some substantial. Given the complexity of the models, however, it is difficult to quantify uncertainties in many aspects of system. In this study we use a simple box-model scenario for Antarctic ozone to estimate the uncertainty in loss attributable to known reaction kinetic uncertainties. Following the method of earlier work, rates and uncertainties from the latest laboratory evaluations are applied in random combinations. We determine the key reactions and rates contributing the largest potential errors and compare the results to observations to evaluate which combinations are consistent with atmospheric data. Implications for our theoretical and practical understanding of polar ozone loss will be assessed.

Kawa, S. Randolph↗

NASA NTRS2012

The Sample Analysis at Mars Investigation and Instrument Suite

The Sample Analysis at Mars (SAM) investigation of the Mars Science Laboratory (MSL) addresses the chemical and isotopic composition of the atmosphere and volatiles extracted from solid samples. The SAM investigation is designed to contribute substantially to the mission goal of quantitatively assessing the habitability of Mars as an essential step in the search for past or present life on Mars. SAM is a 40 kg instrument suite located in the interior of MSL's Curiosity rover. The SAM instruments are a quadrupole mass spectrometer, a tunable laser spectrometer, and a 6-column gas chromatograph all coupled through solid and gas processing systems to provide complementary information on the same samples. The SAM suite is able to measure a suite of light isotopes and to analyze volatiles directly from the atmosphere or thermally released from solid samples. In addition to measurements of simple inorganic compounds and noble gases SAM will conduct a sensitive search for organic compounds with either thermal or chemical extraction from sieved samples delivered by the sample processing system on the Curiosity rover's robotic arm,

Mahaffy, Paul↗

DOE OSTI2022

Application of machine learning approaches in the analysis of mass absorption cross-section of black carbon aerosols: Aerosol composition dependencies and sensitivity analyses

Physics-based models typically require an in-depth understanding of a phenomenon and assumptions of the underlying process(es), which are often hard to obtain in practice, whereas data-driven machine learning models learn the structure and patterns in the training data without any prior theoretical assumptions and then use inference to develop useful predictions. A novel machine learning-based algorithm has been previously developed for the prediction of black carbon mass absorption cross-section (MAC BC ) and applied to a variety of different atmospheric environments. In contrast to light scattering theories which require assumptions about the underlying physics, this algorithm uses time-series data of aerosol properties to estimate the temporally-varying MAC BC at 870 nm. Here, we analyze our algorithm and discuss the influence of aerosol optical properties (such as Ångström exponents and single scattering albedo) and chemical composition on the model outputs and the associated accuracy. Additionally, we conduct sensitivity analyses on our models to understand how the predictions change in response to different sets of input variables. Our support vector machine (SVM) for regression model is the least sensitive to variations in the input variables, although all models tend to exhibit a degradation to their accuracy when scattering Ångström exponents are less than one.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Department of Energy Project DE-SC0012198: Probing Electron-Molecule Scattering with HHG: Theory and Experiment (Final Report)

The study of the motion of atoms in molecules is important to understanding many areas of physical and life sciences. Such motion occurs on many different times scales, with electronic motion occurring on a sub-femtosecond time scale, and simple vibrational motion in tens to hundreds of femtoseconds. One way to follow such processes in real time is by the use of shortpulsed lasers, and in particular by studying time-resolved photoionization and the related process of high-harmonic generation (HHG). Thus there has been much effort to develop the tools necessary to probe molecular systems using short pulse lasers and understanding the sensitivity of the different possible probes to the time dependent geometric structure as well as the electronic structure of molecules. Our research has particularly focused on the connection between high-field processes and the more traditional weak field photoionization processes. Strong field and weak field processes can be connected through models that involve the same matrix elements. We have demonstrated in our study of HHG from SF 6 that the spectrum is sensitive to the interplay between the angular dependence of the ionization step and recombination step. In our study of rescattering spectroscopy, we have shown that with a combination of experiment and theory, we can use this high-field spectroscopy to determine molecular structure in molecules such as C 2 H 4 . We have also developed new computational tools based on overset grids to enable studies on larger molecular systems which use much more robust numerical approaches so that the resulting code can be a tool that non-specialists can use to study related systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗