Eric Herbst

University of Virginia, Charlottesville, Virginia, United States

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Publications (582)

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    [Show abstract] [Hide abstract] ABSTRACT: The chemistry of dense interstellar regions was analyzed using a time-dependent gas-grain astrochemical simulation and a new chemical network that incorporates deuterated chemistry taking into account nuclear spin-states for the hydrogen chemistry and its deuterated isotopologues. With this new network, the utility of the [HCO$^+$]/[DCO$^+$] abundance ratio as a probe of the cosmic ray ionization rate has been reexamined, with special attention paid to the effect of the initial value of the molecular hydrogen ortho-to-para ratio (OPR). After discussing the use of the probe for cold cores, we then compare our results with previous theoretical and observational results for a molecular cloud close to the supernova remnant W51C, which is thought to have an enhanced cosmic ray ionization rate $\zeta$ caused by the nearby $\gamma$-ray source. In addition, we attempt to use our approach to estimate the cosmic ray ionization rate for L1174, a dense core with an embedded star. Beyond the previously known sensitivity of [HCO$^+$]/[DCO$^+$] to $\zeta$, we demonstrate its additional dependence on the initial OPR and, secondarily, on the age of the source, its temperature, and its density. We conclude that the usefulness of the [HCO$^+$]/[DCO$^+$] abundance ratio to constrain the cosmic ray ionization rate in dense regions increases with source age and ionization rate as the ratio becomes far less sensitive to the initial value of the OPR.
    Full-text available · Article · Sep 2016 · The Astrophysical Journal
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    Romane Le Gal · Eric Herbst · Changjian Xie · [...] · Hua Guo
    [Show abstract] [Hide abstract] ABSTRACT: Based on recent $Herschel$ results, the ortho-to-para ratio (OPR) of NH$_2$ has been measured towards the following high-mass star-forming regions: W31C (G10.6-0.4), W49N (G43.2-0.1), W51 (G49.5-0.4), and G34.3+0.1. The OPR at thermal equilibrium ranges from the statistical limit of three at high temperatures to infinity as the temperature tends toward zero, unlike the case of H$_{2}$. Depending on the position observed along the lines-of-sight, the OPR was found to lie either slightly below the high temperature limit of three (in the range $2.2-2.9$) or above this limit ($\sim3.5$, $\gtrsim 4.2$, and $\gtrsim 5.0$). In low temperature interstellar gas, where the H$_{2}$ is para-enriched, our nearly pure gas-phase astrochemical models with nuclear-spin chemistry can account for anomalously low observed NH$_2$-OPR values. We have tentatively explained OPR values larger than three by assuming that spin thermalization of NH$_2$ can proceed at least partially by H-atom exchange collisions with atomic hydrogen, thus increasing the OPR with decreasing temperature. In this paper, we present quasi-classical trajectory calculations of the H-exchange reaction NH$_2$ + H, which show the reaction to proceed without a barrier, confirming that the H-exchange will be efficient in the temperature range of interest. With the inclusion of this process, our models suggest both that OPR values below three arise in regions with temperatures $\gtrsim20-25$~K, depending on time, and values above three but lower than the thermal limit arise at still lower temperatures.
    Full-text available · Article · Sep 2016 · Astronomy and Astrophysics
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    B. Parise · C. Ceccarelli · A. G. G. M. Tielens · [...] · L. Loinard
    File available · Data · Aug 2016
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    [Show abstract] [Hide abstract] ABSTRACT: Complex organic molecules such as sugars and amides are ubiquitous in star- and planet-forming regions, but their formation mechanisms have remained largely elusive until now. Here we show in a combined experimental, computational, and astrochemical modeling study that interstellar aldehydes and enols like acetaldehyde (CH3CHO) and vinyl alcohol (C2H3OH) act as key tracers of a cosmic-ray-driven nonequilibrium chemistry leading to complex organics even deep within low-temperature interstellar ices at 10 K. Our findings challenge conventional wisdom and define a hitherto poorly characterized reaction class forming complex organic molecules inside interstellar ices before their sublimation in star-forming regions such as SgrB2(N). These processes are of vital importance in initiating a chain of chemical reactions leading eventually to the molecular precursors of biorelevant molecules as planets form in their interstellar nurseries.
    Full-text available · Article · Jul 2016 · Proceedings of the National Academy of Sciences
  • Donghui Quan · George Hassel · Allison Durr · [...] · Eric Herbst
    Conference Paper · Jun 2016
  • Conference Paper · Jun 2016
  • Donghui Quan · Eric Herbst · Joanna F. Corby · [...] · George Hassel
    [Show abstract] [Hide abstract] ABSTRACT: The E- and Z-isomers of ethanimine (CH3CHNH) were recently detected toward the star-forming region Sagittarius (Sgr) B2(N) using the Green Bank Telescope PRIMOS cm-wave spectral data, and imaged by the Australia Telescope Compact Array. Ethanimine is not reported in the hot cores of Sgr B2, but only in gas that absorbs at +64 and +82 km s⁻¹ in the foreground of continuum emission generated by H ii regions. The ethanimine isomers can serve as precursors of the amino acid alanine and may play important roles in forming biological molecules in the interstellar medium. Here we present a study of the chemistry of ethanimine using a gas-grain simulation based on rate equations, with both isothermal and warm-up conditions. In addition, the density, kinetic temperature, and cosmic ray ionization rate have been varied. For a variety of physical conditions in the warm-up models for Sgr B2(N) and environs, the simulations show reasonable agreement with observationally obtained abundances. Isothermal models of translucent clouds along the same line of sight yield much lower abundances, so that ethanimine would be much more difficult to detect in these sources despite the fact that other complex molecules have been detected there. © 2016. The American Astronomical Society. All rights reserved..
    Article · Jun 2016 · The Astrophysical Journal
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    [Show abstract] [Hide abstract] ABSTRACT: L1157, a molecular dark cloud with an embedded Class 0 protostar possessing a bipolar outflow, is an excellent source for studying shock chemistry, including grain-surface chemistry prior to shocks, and post-shock, gas-phase processing. The L1157-B1 and B2 positions experienced shocks at an estimated ~2000 and 4000 years ago, respectively. Prior to these shock events, temperatures were too low for most complex organic molecules to undergo thermal desorption. Thus, the shocks should have liberated these molecules from the ice grain-surfaces en masse, evidenced by prior observations of SiO and multiple grain mantle species commonly associated with shocks. Grain species, such as OCS, CH3OH, and HNCO, all peak at different positions relative to species that are preferably formed in higher velocity shocks or repeatedly-shocked material, such as SiO and HCN. Here, we present high spatial resolution (~3") maps of CH3OH, HNCO, HCN, and HCO+ in the southern portion of the outflow containing B1 and B2, as observed with CARMA. The HNCO maps are the first interferometric observations of this species in L1157. The maps show distinct differences in the chemistry within the various shocked regions in L1157B. This is further supported through constraints of the molecular abundances using the non-LTE code RADEX (Van der Tak et al. 2007). We find the east/west chemical differentiation in C2 may be explained by the contrast of the shock's interaction with either cold, pristine material or warm, previously-shocked gas, as seen in enhanced HCN abundances. In addition, the enhancement of the HNCO abundance toward the the older shock, B2, suggests the importance of high-temperature O-chemistry in shocked regions.
    Full-text available · Article · May 2016 · The Astrophysical Journal
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    [Show abstract] [Hide abstract] ABSTRACT: The first detection of gas-phase methanol in a protoplanetary disk (TW Hya) is presented. In addition to being one of the largest molecules detected in disks to date, methanol is also the first disk organic molecule with an unambiguous ice chemistry origin. The stacked methanol emission, as observed with the Atacama Large Millimeter/submillimeter Array, is spectrally resolved and detected across six velocity channels (), reaching a peak signal-to-noise of , with the kinematic pattern expected for TW Hya. Using an appropriate disk model, a fractional abundance of (with respect to H2) reproduces the stacked line profile and channel maps, with the favored abundance dependent upon the assumed vertical location (midplane versus molecular layer). The peak emission is offset from the source position, suggesting that the methanol emission has a ring-like morphology: the analysis here suggests it peaks at , reaching a column density cm−2. In the case of TW Hya, the larger (up to millimeter-sized) grains, residing in the inner 50 au, may thus host the bulk of the disk ice reservoir. The successful detection of cold gas-phase methanol in a protoplanetary disk implies that the products of ice chemistry can be explored in disks, opening a window into studying complex organic chemistry during planetary system formation.
    Full-text available · Article · May 2016
  • Kinsuk Acharyya · Eric Herbst
    [Show abstract] [Hide abstract] ABSTRACT: The Large (LMC) and Small (SMC) Magellanic Clouds are irregular satellite galaxies of the Milky Way. Both are metal- and dust-poor, although the SMC is significantly poorer in both. We have recently simulated the chemistry in cold dense regions of the LMC and found that a rich chemistry exists in the gas-phase. In this paper, we report a companion study of the chemistry of dense regions of the SMC, confining our attention to cold regions of dense clouds with a variety of densities, visual extinctions, and grain temperatures, and a fixed gas-phase temperature. With a gas-to-dust ratio and elemental abundances based on observations and scaling, we found that for molecules like CO and N2, which are predominantly formed in the gas phase, their abundances are consistent with the reduced elemental abundances of their constituent elements above 25 K; however, for species that are produced fully (e.g., CH3OH) or partially on the grain surface (e.g., H2CO, NH3), the dependence on metallicity can be complex. Most of the major gas-phase species observed in our Galaxy are produced in the SMC although in lower quantities. With our simulations, we are able to explain observed gas-phase abundances reasonably well in the dense sources N27 and LIRS 36. We have also compared our calculated abundances of selected ices with limited observations in dense regions in front of young stellar objects. © 2016. The American Astronomical Society. All rights reserved.
    Article · May 2016 · The Astrophysical Journal
  • Qiang Chang · Eric Herbst
    [Show abstract] [Hide abstract] ABSTRACT: The recent discovery of methyl formate and dimethyl ether in the gas phase of cold cores with temperatures as cold as 10 K challenges our previous astrochemical models concerning the formation of complex organic molecules (COMs). The strong correlation between the abundances and distributions of methyl formate and dimethyl ether further shows that current astrochemical models may be missing important chemical processes in cold astronomical sources. We investigate a scenario in which COMs and the methoxy radical can be formed on dust grains via a so-called chain reaction mechanism, in a similar manner to CO2. A unified gas-grain microscopic–macroscopic Monte Carlo approach with both normal and interstitial sites for icy grain mantles is used to perform the chemical simulations. Reactive desorption with varying degrees of efficiency is included to enhance the nonthermal desorption of species formed on cold dust grains. In addition, varying degrees of efficiency for the surface formation of methoxy are also included. The observed abundances of a variety of organic molecules in cold cores can be reproduced in our models. The strong correlation between the abundances of methyl formate and dimethyl ether in cold cores can also be explained. Nondiffusive chemical reactions on dust grain surfaces may play a key role in the formation of some COMs.
    Article · Mar 2016 · The Astrophysical Journal
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    U. Hincelin · B. Commercon · Valentine Wakelam · [...] · E. Herbst
    [Show abstract] [Hide abstract] ABSTRACT: The first hydrostatic core, also called the first Larson core, is one of the first steps in low-mass star formation, as predicted by theory. With recent and future high performance telescopes, details of these first phases become accessible, and observations may confirm theory and even bring new challenges for theoreticians. In this context, we study from a theoretical point of view the chemical and physical evolution of the collapse of prestellar cores until the formation of the first Larson core, in order to better characterize this early phase in the star formation process. We couple a state-of-the-art hydrodynamical model with full gas-grain chemistry, using different assumptions on the magnetic field strength and orientation. We extract the different components of each collapsing core (i.e., the central core, the outflow, the disk, the pseudodisk, and the envelope) to highlight their specific physical and chemical characteristics. Each component often presents a specific physical history, as well as a specific chemical evolution. From some species, the components can clearly be differentiated. The different core models can also be chemically differentiated. Our simulation suggests some chemical species as tracers of the different components of a collapsing prestellar dense core, and as tracers of the magnetic field characteristics of the core. From this result, we pinpoint promising key chemical species to be observed.
    Full-text available · Article · Mar 2016 · The Astrophysical Journal
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    [Show abstract] [Hide abstract] ABSTRACT: We have used the Herschel-HIFI instrument to observe both nuclear spin symmetries of amidogen (NH2) towards the high-mass star-forming regions W31C (G10.6-0.4), W49N (G43.2-0.1), W51 (G49.5-0.4) and G34.3+0.1. The aim is to investigate the ratio of nuclear spin types, the ortho-to-para ratio (OPR), of NH2. The excited NH2 transitions are used to construct radiative transfer models of the hot cores and surrounding envelopes in order to investigate the excitation and possible emission of the ground state rotational transitions of ortho-NH2 N_(K_a,K_c} J=1_(1,1) 3/2 - 0_(0,0) 1/2 and para-NH2 2_(1,2) 5/2 - 1_(0,1) 3/2$ used in the OPR calculations. Our best estimate of the average OPR in the envelopes lie above the high temperature limit of three for W49N, specifically 3.5 with formal errors of \pm0.1, but for W31C, W51, and G34.3+0.1 we find lower values of 2.5\pm0.1, 2.7\pm0.1, and 2.3\pm0.1, respectively. Such low values are strictly forbidden in thermodynamical equilibrium since the OPR is expected to increase above three at low temperatures. In the translucent interstellar gas towards W31C, where the excitation effects are low, we find similar values between 2.2\pm0.2 and 2.9\pm0.2. In contrast, we find an OPR of 3.4\pm0.1 in the dense and cold filament connected to W51, and also two lower limits of >4.2 and >5.0 in two other translucent gas components towards W31C and W49N. At low temperatures (T \lesssim 50 K) the OPR of H2 is <10^-1, far lower than the terrestrial laboratory normal value of three. In such a ``para-enriched H2'' gas, our astrochemical models can reproduce the variations of the observed OPR, both below and above the thermodynamical equilibrium value, by considering nuclear-spin gas-phase chemistry. The models suggest that values below three arise in regions with temperatures >20-25 K, depending on time, and values above three at lower temperatures.
    Full-text available · Article · Nov 2015 · Astronomy and Astrophysics
  • Kinsuk Acharyya · Eric Herbst
    [Show abstract] [Hide abstract] ABSTRACT: Using a new network and a new model, we have studied chemical complexity in cold portions of dense clouds of the Large Magellanic Cloud (LMC). We varied the hydrogen number density between 1 × 105 and 5 × 105 cm-3 and, for each density, we ran models for AV = 3, 5, and 10. Then, for each density and visual extinction we varied the grain temperature between 10 and 50 K in small intervals, while keeping the gas temperature constant at 20 K. We used a gas-to-dust mass ratio based on a variety of observations and analyses, and scaled the elemental abundances of the LMC so that they are representative of so-called "low" metallic abundances. We found that although the LMC is metal-poor, it still shows a rich chemistry; almost all the major observed species in the gas phase of our Galaxy should be detectable using present-day observational facilities. We compared our model results with observed gas-phase abundances in some cold and dense sources, and found reasonably good agreement for most species. We also found that some observed results, especially for methanol, are better matched if these regions currently possess lower temperatures, or possessed them in the past. Finally, we discussed our simulated abundances for H2O ice with respect to total hydrogen, and CO2, CO, CH3OH, and NH3 ices with respect to water ice, and compared our values with those for two observed ices - CO2 and CO - detected in front of young stellar objects in the LMC. © 2015. The American Astronomical Society. All rights reserved..
    Article · Oct 2015 · The Astrophysical Journal
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    K. Furuya · Y. Aikawa · U. Hincelin · [...] · Eric Herbst
    [Show abstract] [Hide abstract] ABSTRACT: We investigate the water deuteration ratio and ortho-to-para nuclear spin ratio of H2 (OPR(H2)) during the formation and early evolution of a molecular cloud, following the scenario that accretion flows sweep and accumulate HI gas to form molecular clouds. We follow the physical evolution of post-shock materials using a one-dimensional shock model, with post-processing gas-ice chemistry simulations. This approach allows us to study the evolution of the OPR(H2) and water deuteration ratio without an arbitrary assumption concerning the initial molecular abundances, including the initial OPR(H2). When the conversion of hydrogen into H2 is almost complete, the OPR(H2) is already much smaller than the statistical value of three due to the spin conversion in the gas phase. As the gas accumulates, the OPR(H2) decreases in a non-equilibrium manner. We find that water ice can be deuterium-poor at the end of its main formation stage in the cloud, compared to water vapor observed in the vicinity of low-mass protostars where water ice is likely sublimated. If this is the case, the enrichment of deuterium in water should mostly occur at somewhat later evolutionary stages of star formation, i.e., cold prestellar/protostellar cores. The main mechanism to suppress water ice deuteration in the cloud is the cycle of photodissociation and reformation of water ice, which efficiently removes deuterium from water ice chemistry. The removal efficiency depends on the main formation pathway of water ice. The OPR(H2) plays a minor role in water ice deuteration at the main formation stage of water ice.
    Full-text available · Article · Oct 2015 · Astronomy and Astrophysics
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    [Show abstract] [Hide abstract] ABSTRACT: Both grain surface and gas phase chemistry have been invoked to explain the disparate relative abundances of methyl formate and its structural isomers acetic acid and glycolaldehyde in the Sgr B2(N) star-forming region. While a network of grain surface chemistry involving radical–radical reactions during the warm-up phase of a hot core is the most chemically viable option proposed to date, neither qualitative nor quantitative agreement between modeling and observation has yet been obtained. In this study, we seek to test additional grain surface and gas phase processes to further investigate methyl formate-related chemistry by implementing several modifications to the Ohio State University gas/grain chemical network. We added two new gas phase chemical pathways leading to methyl formate, one involving an exothermic, barrierless reaction of protonated methanol with neutral formic acid; and one involving the reaction of protonated formic acid with neutral methanol to form both the cis and trans forms of protonated methyl formate. In addition to these gas phase processes, we have also investigated whether the relative product branching ratios for methanol photodissociation on grains influence the relative abundances of methyl formate and its structural isomers. We find that while the new gas phase formation pathways do not alter the relative abundances of methyl formate and its structural isomers, changes in the photodissociation branching ratios and adjustment of the overall timescale for warm-up can be used to explain their relative ratios in Sgr B2(N).
    Full-text available · Article · Sep 2015 · The Astrophysical Journal
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    T. Albertsson · D. A. Semenov · A. I. Vasyunin · [...] · E. Herbst
    [Show abstract] [Hide abstract] ABSTRACT: Observations of deuterated species are essential to probing the properties and thermal history of various astrophysical environments, and the ALMA observing facilities will reveal a multitude of new deuterated molecules. To analyze these new vast data we have constructed a new up-to-date network with the largest collection of deuterium chemistry reactions to date. We assess the reliability of the network and probe the role of physical parameters and initial abundances on the chemical evolution of deuterated species. Finally, we perform a sensitivity study to assess the uncertainties in the estimated abundances and D/H ratios.
    Full-text available · Article · Aug 2015 · Proceedings of the International Astronomical Union
  • [Show abstract] [Hide abstract] ABSTRACT: We present chemical implications arising from spectral models fit to the Herschel/HIFI spectral survey toward the Orion Kleinmann-Low nebula (Orion KL). We focus our discussion on the eight complex organics detected within the HIFI survey utilizing a novel technique to identify those molecules emitting in the hottest gas. In particular, we find the complex nitrogen bearing species CH$_{3}$CN, C$_{2}$H$_{3}$CN, C$_{2}$H$_{5}$CN, and NH$_{2}$CHO systematically trace hotter gas than the oxygen bearing organics CH$_{3}$OH, C$_{2}$H$_{5}$OH, CH$_{3}$OCH$_{3}$, and CH$_{3}$OCHO, which do not contain nitrogen. If these complex species form predominantly on grain surfaces, this may indicate N-bearing organics are more difficult to remove from grain surfaces than O-bearing species. Another possibility is that hot (T$_{\rm kin}$$\sim$300 K) gas phase chemistry naturally produces higher complex cyanide abundances while suppressing the formation of O-bearing complex organics. We compare our derived rotation temperatures and molecular abundances to chemical models, which include gas-phase and grain surface pathways. Abundances for a majority of the detected complex organics can be reproduced over timescales $\gtrsim$ 10$^{5}$ years, with several species being under predicted by less than 3$\sigma$. Derived rotation temperatures for most organics, furthermore, agree reasonably well with the predicted temperatures at peak abundance. We also find that sulfur bearing molecules which also contain oxygen (i.e. SO, SO$_{2}$, and OCS) tend to probe the hottest gas toward Orion KL indicating the formation pathways for these species are most efficient at high temperatures.
    Article · Jun 2015 · The Astrophysical Journal
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    [Show abstract] [Hide abstract] ABSTRACT: We report additional detections of the chloronium molecular ion, H$_2$Cl$^+$, toward four bright submillimeter continuum sources: G29.96, W49N, W51, and W3(OH). With the use of the HIFI instrument on the Herschel Space Observatory, we observed the $2_{12}-1_{01}$ transition of ortho-H$_2^{35}$Cl$^+$ at 781.627 GHz in absorption toward all four sources. Much of the detected absorption arises in diffuse foreground clouds that are unassociated with the background continuum sources and in which our best estimates of the $N({\rm H_2Cl^+})/N({\rm H})$ ratio lie in the range $(0.9 - 4.8) \times 10^{-9}$. These chloronium abundances relative to atomic hydrogen can exceed the predictions of current astrochemical models by up to a factor of 5. Toward W49N, we have also detected the $2_{12}-1_{01}$ transition of ortho-H$_2^{37}$Cl$^+$ at 780.053 GHz and the $1_{11}-0_{00}$ transition of para-H$_2^{35}$Cl$^+$ at 485.418 GHz. These observations imply $\rm H_2^{35}Cl^+/H_2^{37}Cl^+$ column density ratios that are consistent with the solar system $^{35}$Cl/$^{37}$Cl isotopic ratio of 3.1, and chloronium ortho-to-para ratios consistent with 3, the ratio of spin statistical weights.
    Full-text available · Article · May 2015 · The Astrophysical Journal
  • K. Acharyya · E. Herbst · R.L. Caravan · [...] · D.E. Heard
    [Show abstract] [Hide abstract] ABSTRACT: Recent laboratory experiments using a pulsed Laval nozzle apparatus have shown that reactions between a neutral molecule and the radical OH can occur efficiently at low temperatures despite activation energy barriers if there is a hydrogen-bonded complex in the entrance channel which allows the system to tunnel efficiently under the barrier. Since OH is a major radical in the interstellar medium, this class of reactions may well be important in the chemistry that occurs in the gas phase of interstellar clouds. Using a new gas-grain chemical network with both gas-phase reactions and reactions on the surfaces of dust particles, we studied the role of OH-neutral reactions in dense interstellar clouds at 10, 50, and 100 K. We determined that at least one of these reactions can be significant, especially at the lowest temperatures studied, where the rate constants are large. It was found in particular that the reaction between CH3OH and OH provides an effective and unambiguous gas-phase route to the production of the gaseous methoxy radical (CH3O), which has been recently detected in cold, dense interstsellar clouds. The role of other reactions in this class is explored.
    Article · Mar 2015 · Molecular Physics

Publication Stats

14k Citations


  • 2014
    • University of Virginia
      • Department of Chemistry
      Charlottesville, Virginia, United States
  • 2009
    • University of Toledo
      Toledo, Ohio, United States
  • 1995-2006
    • The Ohio State University
      • Department of Physics
      Columbus, Ohio, United States
  • 1982-2006
    • Duke University
      • Department of Physics
      Durham, NC, United States
  • 1990
    • University of Cologne
      • I. Institute of Physics
      Köln, North Rhine-Westphalia, Germany
    • Rensselaer Polytechnic Institute
      Troy, New York, United States
  • 1988-1989
    • University of Birmingham
      • School of Physics and Astronomy
      Birmingham, England, United Kingdom
    • Queen's University Belfast
      Béal Feirste, Northern Ireland, United Kingdom
  • 1987
    • The University of Manchester
      Manchester, England, United Kingdom
  • 1984
    • Pasadena City College
      Pasadena, Texas, United States