The Carnegie Mellon Chemist

The Carnegie Mellon ChemistCHEMISTRY DEPARTMENT NEWSLETTER

••••CARNEGIE MELLON UNIVERSITY

March 2005No. 14

Chemistry Undergrads A Historical Perspective of Theoretical andComputational Chemistry at Carnegie Mellon

Two Classes have graduated sincethe last issue of these pages:2003 Graduating ClassTwenty seven students receivedtheir bachelors degrees in chemis-try at the May 2003 Commence-ment, 24 earning their BS degreesand three a BA. Members of thegraduating class demonstrated awide range of interests. Threestudents also earned Master ofScience degrees, one in chemistry,one in polymer science and one inhealth care policy and manage-ment. Two students completedhonors theses to graduate withdepartmental honors. One studentfinished the computational chemis-try track. One each had additionalmajors in psychology, English,policy and management andFrench. In addition to their BS inchemistry, three students com-pleted double degrees requiringan additional 90 units and comple-tion of the requirements for eachmajor, two earning additional de-grees in computer science andone in physics. Six studentsearned minors in the following ar-eas: one each in engineeringstudies, psychology, art, Spanish,biological sciences and businessadministration. Two studentsearned a Department Option forPolymer Science. ManyContinued on p. 3 ☞

The list of Chemistry faculty on thedepartmental website who haveinterests in theoretical and compu-tational chemistry is long: Neil M.Donahue, Hyung J. Kim, MariaKurnikova, Linda A. Peteanu,Stuart W. Staley and David Yaron.The research interests of many ofthese have been topics in prior is-sues of this Newsletter (back cop-ies are available via a link on thatwebsite).

As our alumni know, the researchof these members of the facultycontinues a tradition of theoreticaland computational chemistry dat-ing to the predecessor institutionsof Carnegie Mellon: the Mellon In-stitute (MI) and the Carnegie Insti-tute of Technology (CIT). Researchin this area has produced somefifty Ph.D. graduates since the50s. The focus of theoreticalstudies at MI in the 50's and 60'swas on the statistical mechanics ofpolymers. This included work byPaul J. Flory, recipient of the NobelPrize in 1974, along with that ofGuy C. Berry, Edward F. Casassa,Marshall Fixman and HershelMarkovitz, with GCB, EFC and HMbecoming members of the facultyof Carnegie Mellon on the mergerof MI and CIT in 1967, and now allEmeriti. Quantum mechanics andquantum chemistry had a signifi-

cant presence in both premergerMI and CIT, reflecting the studiesof Andrew D. Liehr, Harold Conroy,Robert M. Hexter, Edwin N. Lasset-tre, and Robert F. Stewart at MI,with the last four going to the post-merger institution, and Frank O.Ellison and Robert G. Parr at CITprior to the merger, with only thefirst on the faculty at merger. JohnA. Pople, recipient of the NobelPrize in 1998, held appointmentsin MI and CIT, and moved to theChemistry faculty after merger.

With reference to the two NobelLaureates, although Flory com-pleted the studies leading to hisbook on the rotational-isomeric-state model for polymer chain con-formations while at MI, most of hiswork recognized by the NobelPrize was completed prior to hisappointment at MI. By contrast, aswill be elaborated in the following,Pople credits his years at CarnegieMellon with the studies leading tohis Nobel Prize. Almost all of it wascarried out post merger, involving anumber of Ph.D. students (a link toa list of all of the Ph.D. degreesgranted in Chemistry at CarnegieMellon is available on the Chemis-try website). Moreover, Pople'spresence on the faculty was impor-tant in recruiting a number ofContinued on p. 5 ☞

Carnegie Mellon Page 2Department of Chemistry

The Department Head's Column

There are always exciting events to report in the Chemistry De-partment. It is my pleasure to update you this year on our pro-gress and new commitments to the future. I am very excited toreport the growth of our graduate program which now has 75 stu-dents enrolled, compared to 54 in 2000. This year, we awarded 8PhD degrees, 5 masters, and 14 undergraduate degrees. Our2003-2004 graduate students hold positions at the University ofKansas, Eckerd College in Florida, L’Oreal USA, University ofPittsburgh, University of Texas, Weizmann Institute of Science Is-rael, Sandia National Laboratories, and the University of Wiscon-sin.

Chemistry faculty continued to receive University and National rec-ognition for their accomplishments in 2003 and 2004. CatalinaAchim received the Camille Dreyfus Teacher-Scholar Award, oneof the 13 awarded in 2003. In 2004, Achim also received the Na-tional Science Foundation's most prestigious award for new facultymembers, the Faculty Early Career Development (CAREER)award. Krzysztof Matyjaszewski, J.C. Warner Professor of Chemis-try, received the 2004 Cooperative Research Award in PolymerScience and Engineering from the American Chemical Society(ACS). He was also the recipient of the 2004 award of the Foun-dation for Polish Science. Guy Berry, a university professor ofpolymer science and chemistry, was selected as one of the Ameri-can Chemical Society’s Polymeric Materials: Science and Engi-neering Fellows. The PMSE Fellows program honors significantcontributions to the science and engineering of polymeric materi-als. Richard McCullough, Dean of MCS, received the 2003 ACSAkron Section Award. David Yaron received the 2003 MERLOTClassic and Editors’ Choice Awards for Exemplary Online LearningResources and was awarded the 2004 Carnegie Science CenterEducation Award for Excellence as a University/Post-SecondaryTeacher. Bruce Armitage received the Julius Ashkin TeachingAward. Terry Collins, Thomas Lord Professor of Chemistry, re-ceived the 2004 Pittsburgh Award from the American ChemicalSociety’s Pittsburgh Section. Karen Stump, teaching professorand director of undergraduate studies of chemistry, is the recipientof the 2005 Ryan Award for meritorious teaching.

It is my unhappy duty to inform you of the loss of three former fac-ulty since the last issue of these pages: Leroy E. Alexander, JohnA. Pople and Anton (Tony) J. Streiff. Additional information onthese individuals and their careers are detailed elsewhere in thisissue. Perhaps here, it is appropriate to remember their manycontributions to the Department over their years on the faculty ofCarnegie Mellon.

Hyung J. Kim

Chemistry Faculty:C. AchimB. A. ArmitageT. J. CollinsN. Donahue*S. T. GraulR. FreelandM. P. HendrichM. KaplanP. J. KarolH. J. KimT. KowalewskiM. G. Kurnikova

M. LlinásD. LyK. MatyjaszewskiR. D. McCulloughE. MünckG. D. PattersonL. A. PeteanuS. W. StaleyK. H. StumpC. H. VanDykeG. WarnockN. R. Washburn* *

D. Yaron

Research FacultyM. E. BierE. BominaarRoberto GilC. Horwitz

Courtesy AppointmentsA. J. Gellman†J. Peterson††L. M. Walker†

Resident EmeritiG. C. BerryA. A. Bothner-ByA. A. Caretto Jr.E. F. CasassaJ. DadokR. L. KayT. P. KohmanR. F. Stewart* Joint with ChemE** Joint with BioMedE† CMU, ChemE†† U Pitt, Public Health

Editors: G. C. Berry, Brenda L. Chambers Department URL: [email protected]

Faculty Profiles

This issue profiles two of the newestmembers of the Chemistry faculty:Newell R. Washburnjoined the Department of Chemistry asassistant professor in 2004, with a jointappointment with Biomedical Engi-neering. His research interests lie inthe synthesis of polymers for tissueengineering. He is currently developingmaterials with specific affinities for sig-naling proteins involved in inflamma-tion and tissue regeneration. TheWashburn Group uses fluorescence-spectroscopy techniques such as fluo-rescence correlation spectroscopy andfluorescence lifetime measurements toinvestigate the diffusion and binding ofseveral important signaling proteins inbiological materials, such as deminer-alized bone matrix or porcine small in-testinal submucosa, that have beenshown to be effective in tissue regen-eration. These data will be used asdesign principles for synthetic poly-mers. A parallel effort is under way inthe development of peptide- or carbo-hydrate-based ligands having strong,specific affinities for these signalingproteins. These ligands will be incorpo-rated in biocompatible, polymeric ma-trices to impart similar affinities forthese signaling proteins as the biologi-cal materials. The final step in the ma-terials-development process is toContinued on p. 4 ☞

Maria G. Kurnikovajoined the Department of Chemistry asassistant professor in August, 2003.Before coming to Carnegie Mellon,Kurnikova was an assistant professorat Marquette University in Milwaukee,WI. She has done important work inion channels and was the first to de-velop a model that connected a micro-scopic description of the channel toexperimentally measured ion currents.Her more recent research is in the areaof computational chemistry and bio-physics, particularly understanding thework of membrane proteins and ionchannels. She has an excellent graspof both biology and theoretical meth-odologies. Her experience in molecu-lar mechanics of biomolecules makesher an addition to the Chemistry De-partment that will broaden the compu-tational chemistry research programand encourage collaborations withBiological Sciences. Kurnikova re-ceived her Ph.D. from the University ofPittsburgh and did her postdoctoralwork at the University of Tel Aviv.


Undergrads (from p. 1)

members of the 2003 Gradu-ating Class received honors inrecognition of their scholarship:eleven students graduated withUniversity Honors and five withMCS College Research Honors.Eleven students received Car-negie Mellon Senior Leader-ship Awards, three were in-ducted into Phi Beta Kappaand two into Phi Kappa Phi.The graduates left for a rangeof positions: in industry includ-ing Merck, QT Biosystems,FactSet Research SystemsInc., Impax Laboratories, CCIAnalytical and L'Oreal; excel-lent Ph.D. programs at institu-tions such as Georgia Instituteof Technology, University ofMassachusetts Amherst,Northwestern, University ofPennsylvania, Rice University,Stanford, the University of Cali-fornia at Davis, University ofCalifornia at Berkeley; the gov-ernment in the Centers forMedicare and Medicaid Serv-ices; and dental school at theUniversity of Pennsylvania.2004 Graduating ClassThirteen students received theirbachelors degrees in chemistryat the May 2004 Commence-ment, 12 earning their BS de-grees and two a BA. One stu-dent earned a BS in computerscience with an additional ma-jor in chemistry. Members of thegraduating class demonstrateda wide range of interests be-yond chemistry. One each hadadditional majors in history andpolicy and economics. Onestudent completed a doubledegree requiring an additional90 units and completion of therequirements for each majorearning a BS in chemistry anda BS in biological sciences.Two students earned minorsboth in history. One studentearned a Department Optionfor Polymer Science. Manymembers of the 2004 Gradu-ating Class received honors inrecognition of their scholarship:five students graduated withUniversity Honors and four withMCS College Research Honors.Seven students received Car-negie Mellon Senior Leader-ship Awards, three were in-ducted into Phi Beta Kappa,

three into Phi Kappa Phi andtwo into Sigma Xi. One stu-dent won a prestigious gradu-ate fellowship from Phi KappaPhi.The graduates left for a rangeof positions: in industry, in-cluding Merck and Microsoft; inPh.D. programs at institutionssuch as Case Western Re-serve, the University of Mary-land, the University of Hawaiiand Columbia University; ingovernment with the NationalInstitutes of Health; and inmedical school at the Univer-sity of Southern California andthe University of Pittsburgh.••Graduate Program

The Department is pleased toannounce that the first JosephA. Solomon Graduate Fellow-ship will be awarded in 2005,made possible by a generousbequest from Joseph A. Solo-mon, PhD '59. We are also de-lighted to announce the addi-tion of two new endowed fel-lowships: the John and NancyHarrison Legacy DissertationFellowship in Chemistry andBiochemistry and the Konrad MWeis Fellowship in Chemistry.We are grateful for these gen-erous gifts provided by John(PhD '62, MS '61), and NancyHarrison, and Konrad Weis,Trustee Emeritus.In addition, the Mellon Collegeof Science has established anew college-wide award for ex-cellence in graduate researchin the name of Guy C. Berry,University Professor Emeritus,whose own research careersets an outstanding examplefor Ph.D. students in rigor andimpact on research at interdis-ciplinary boundaries. The GuyC. Berry Research Award willbe given each spring.Finally, the Bayer Fellowship inChemistry, announced in 2003,was awarded last year to KeMin, a second year student inthe Matyjaszewski lab. Thisfellowship supports her for upto 5 years and will include aninternship at BayerMateri-alScience. Two graduate stu-dents, Deboshri Banerjee andAndrea Jaquins-Gerstl, wereawarded travel awards from the

fund created in honor of EdwinN. Lassettre. Alumni gifts en-able us to maintain this fund insupport of graduate studenttravel to present their work andparticipate in educational work-shops.

••Faculty/Staff AffairsAs highlighted in the Depart-ment Head’s column, chemistryfaculty have shown them-selves to excel through nu-merous awards over the lasttwo years.Catalina Achim received oneof 13 Camille Dreyfus Teacher-Scholar Awards made in 2003.This award helps strengthenthe teaching and research ca-reers of talented faculty in thechemical sciences. In 2004,Achim also received the Fac-ulty Early Career Development(CAREER) award. The five-year grant recognizes andsupports the early career-development activities ofteacher-scholars who are mostlikely to become the academicleaders of the 21st century,according to the National Sci-ence Foundation.Guy C. Berry was selected asone of the American ChemicalSociety’s Polymeric Materials:Science and Engineering Fel-lows, due in part to his break-throughs in rheology and thelight scattering of polymers. Richard McCullough, Dean ofMCS, received the 2003 ACSAkron Section Award. The re-cipient of this award “demon-strates exceptional promise formaking significant contribu-tions to chemical science.”David Yaron received the2003 MERLOT Classic andEditors’ Choice Awards for Ex-emplary Online Learning Re-sources. The Virtual Lab al-lows students to experimentwith standard chemical rea-gents through computer simu-lation.Bruce Armitage received the2004 Julius Ashkin TeachingAward. This award, which isthe highest for teaching in theMellon College of Science,was presented at the MCS


Annual Faculty Meeting onMay 4th.Terry Collins, Thomas LordProfessor of Chemistry, re-ceived the 2004 PittsburghAward from the AmericanChemical Society’s PittsburghSection. The award “recognizescontributions toward increasingchemical knowledge, promotingindustry, benefiting humanity oradvancing the Pittsburgh Sec

JA Pople receiving the 1975 PittsburghAward in recognition of his work in theo-retical/computational chemistry

tion. Past Chemistry facultywho have received the Pitts-burgh Award include John C.Warner (45), FrederickD.Rossini (59), John A. Pople(75), Robert B. Carlin (81), Ak-sel A Bothner-By (88), Guy C.Berry (94) and Kris Maty-jaszewski (01).Gary D. Patterson has beenappointed the Charles C. PriceFellow in Polymer History atthe Chemical Heritage Foun-dation in Philadelphia. He iswriting a book entitled “Para-digms in Polymer Science.”One of the finished projects isa History of Polymer Science inthe Mellon Institute. Thecommunity of researchers whoidentify themselves as polymerscientists is very diverse, sincethe study of macromolecules isa highly multidisciplinary activ-ity. The emergence of polymerscience as a separate disci-pline, characterized by a com-munity with shared assump-tions and commitments, will betraced from its roots in thechemical revolution of the late

19th century through its solidi-fication after World War II.Krzysztof Matyjaszewski wasappointed to the rank of Uni-versity Professor, CarnegieMellon's highest academicrank, limited to 10% of thefaculty at the rank of Profes-sor. Previous University Pro-fessors in Chemistry havebeen Aksel A. Bothner-by,John A. Pople and Guy C.Berry.Matyjaszewski received the2004 Award of the Founda-tion for Polish Science, whichis commonly called the PolishNobel Prize. The award wasgranted for the "discovery andcommercialization of newmethods of controlled radicalpolymerization". The award,which has been granted bythe Foundation annually since1991, is widely viewed as themost prestigious scienceaward in Poland. It is given tooutstanding scientists whoseachievements and discoverieswithin the last four years "con-stitute an important contribu-tion towards the advancementof science, spiritual life andcivilization in Poland, andgrant our country an importantplace in the internationalcommunity of science". Thisyear's other recipients areProf. Jadwiga Staniszkis (soci-ology), Prof. Janusz Limon(medicine), and Prof. WojciechJ. Stec (chemistry). Theawards, amounting to 100,000ZLP ($ 25,000) were pre-sented at the award ceremonyin the Royal Castle in Warsaw.Robert F. Stewart retired inJanuary 2005 as ProfessorEmeritus. Bob joined the de-partment as an Assistant Pro-fessor in 1967, coming fromthe Mellon Institute.Karen H. Stump has receivedthe 2005 William H. and Fran-ces S. Ryan Award The awardis given annually to faculty atCarnegie Mellon who havedemonstrated unusual devo-tion and effectiveness inteaching undergraduate orgraduate students. The awardrecognizes excellence inteaching in several dimensions:outstanding classroom teach-ing, creation of challenging and

innovative courses, creation oruse of new and innovativeteaching methods and coursematerials, effective supervisionof research or creative projectsand effective supervision ofundergraduate honors stu-dents and graduate students.Roberto Gil joined Chemistry inAug. 2002 as a Research Sci-entist and Director of the NMRFacility, coming from the facultyof the Cordoba National Uni-versity in Argentina. The newNMR Facility opened in July2003 with 300 and 500 MHzstate-of-the-art Bruker AvanceSpectrometers for liquid NMRspectroscopy, equipped withbroadband probes that allowmodern multinuclear and multi-dimensional NMR experimentsusing Gradient Assisted Spec-troscopy. For further informa-tion, see the url:http://www.chem.cmu.edu/ cma/nmr.html.Andrew Potratz, senior sys-tems/software engineer in theDepartment of Chemistry, re-ceived the MCS Outstanding2004 Achievement AwardNicole Reading, graphic de-signer and webmaster for thedepartment and the MellonCollege of Science receivedthe MCS Rookie of the Yearaward in 2002.Citation Index. CarnegieMellon ranks second amonghigh-impact U.S. universities inorganic chemistry & polymerscience for average citations perpaper The index is based onpublication and citation statisticsof ISI® of the number of timesthe papers were cited from1998 through 2002: CarnegieMellon's 177 papers had an av-erage of 14.55 citations per pa-per. Others in the top five wereCaltech (21.44), MIT (10.18),University of Pittsburgh (10.02),and Harvard (9.42).

••Faculty Profiles ( from p. 2)

perform cell culture experimentsto test cellular responses tothese materials. Given thecomplexity of these systems,combinatorial methods will beused to provide a global un-derstanding of the interplay be-


tween materials, signaling pro-teins, and cellular responses.Washburn received his bache-lor’s degree in Chemistry at theUniversity of Illinois (Urbana-Champaign) and his Ph.D. inChemistry at the University ofCalifornia (Berkeley). After post-doctoral training in chemicalengineering at the University ofMinnesota (Twin Cities), Newellspent four years at the NationalInstitute of Standards andTechnology (Gaithersburg,MD), first as a National Re-search Council Post-DoctoralFellow then as Leader of theBiomaterials Group in thePolymers Division. During thistime he was also Adjunct Pro-fessor at Johns Hopkins Uni-versity in the Graduate Pro-gram in Biotechnology. He iscurrently an Assistant Professorof Chemistry and BiomedicalEngineering at CMU and amember of the faculty of theMcGowan Institute for Regen-erative Medicine at the Univer-sity of Pittsburgh.

••Theoretical and Computa-tional Chemistry (cont. from p. 1)

faculty in theoretical and com-putational chemistry before hisretirement in 1993, includingCharles L. Brooks III, sincemoved to the Scripps ResearchInstitute, and several of thecurrent faculty named abovewith research interests in quan-tum chemistry or statistical me-chanics.The antecedents of research intheoretical and computationalchemistry that is still a very ac-tive component in the Depart-ment may be traced to the re-search of chemistry facultymembers Ellison and Parr inthe 50s and early 60s. Parrcollaborated with R. Pariser (ofduPont) to develop a quantummechanical theory of the struc-ture of organic molecules in theearly 60's. At the same time,Pople was independently de-veloping such a model in theUK, and these efforts, whicheventually became knownjointly as the PPP-theory, haveenjoyed a productive history.Pople elected to leave the UKin 1964 and accept joint posi-tions (one-half time each) in the

Mellon Institute and the Dept.of Chemistry of CIT.An excerpt from Pople's auto-biography offers his assess-ment on some aspects of hiswork in the period 1964-93:"I was late in recognizing therole that computers, would playin the field– I should not havebeen, for Frank Boys was con-tinually urging the use of earlymachines back in Cambridgedays. However, by 1964, itwas clear that the developmentof an efficient computer codewas one of the major tasksfacing a practical theoreticianand I learned the trade with en-thusiasm. Mellon Institute,where I had an adjunct ap-pointment, acquired a ControlData machine in 1966 and mygroup was able to make rapidprogress in the dingy deepbasement of that classicbuilding. In 1967,CarnegieTech and Mellon Institutemerged to become CarnegieMellon University (CMU) and Iremained on the faculty thereuntil 1993. Almost all of thework honored by the NobelFoundation was done at CMU.That institution deserves muchof the credit for their continuingsupport and encouragementover many years."The scientific details of thePittsburgh work are related, inpart, in the accompanying(Nobel Prize) lecture. Over theyears, we were able to keepabreast with the rapid devel-opments in computer technol-ogy. Around 1971, the workwas moved to a Univac 1108machine and then, in 1978, wewere fortunate enough to ac-quire the first VAX/11-780 mini-computer from the DigitalEquipment Corporation for useentirely within the chemistrydepartment. This became avaluable workhorse as we be-gan to distribute programs tothe general chemical commu-nity. In more recent years, ofcourse, the techniques havebecome available on smallworkstations and personalcomputers. The astonishingprogress made in computertechnology has had profoundconsequences in so manybranches of theoretical sci-

ence. From 1981 to 1993, Icontinued to run my researchgroup in Pittsburgh, commutingfrequently and communicatingwith my students by telephoneand modem. Northwestern Uni-versity kindly offered me anadjunct appointment and I be-came a full member of theirfaculty in 1993. I am very grate-ful to them for the opportunityto continue my research pro-gram and interact with othermembers of the chemistry de-partment."The full text of the autobiogra-phy may be found at the url:http://www.nobel.se/chemistry/laureates/1998/pople-autobio.html

The VAX/11-780 computer, operating at13.3 MBytes/s, and standing shoulder high.

As noted in his autobiography,the acquisition by the Chemis-try Department of the VAX/11-780, the first shipped by Digital,was important to Pople's re-search. That acquisition wasmade possible by a grant fromthe NSF in response to a pro-posal put together by Pople,with Mort Kaplan. for his stud-ies in nuclear chemistry, andBob Stewart, for his studies inx-ray analysis.An obituary for Pople, writtenby Bob Parr and published inChemical Heritage 22(2) 27-9,2004, provides an interestingsummary of some of the inter-actions that led to Pople joiningCIT in 1964.Many of you will appreciate the


impact of Pople’s contributions, and their con-tinuing legacy in research in the Chemistry De-partment of Carnegie Mellon and many other in-stitutions. These have been summarized nicelyin an obituary published in Physics Today, inpress (2005) authored by Mark Gordon, HyungKim and Mark Ratner: "John Pople's greatestcontributions lie in the insights he provided, inthe students he trained, and in the methods hedeveloped and shaped. The most strikingmethods lie in ab initio electronic structure the-ory. John took as his challenge the develop-ment of both techniques and tools to allow sci-entists and engineers to understand molecularelectronic structure. Such development requiredmajor advances, including overcoming the elec-tron correlation problem, providing reliable basissets for actual calculations, norming computationmethodologies against reliable experimentaldata, and constructing and making available aset of robust and efficient software codes. Johnaccomplished all of those. Notations, devisedby Pople and his colleagues such as MP/2 the-ory in the 6-31G* basis set are familiar to mo-lecular scientists worldwide. The MP/2 describesthe type and level of perturbative corrections tothe self-consistent field method, and the 6-31G*describes the one-electron basis set John andhis group took delivery of the third VAX mini-computer ever made, and thus began a trendaway from central processors toward work sta-tions. The group also produced Gaussian 68,the first widely applicable code for molecularelectronic structure calculations,. He and hisstudents wrote, optimized and commercializedmany software tools that changed the way sci-entists do chemistry."Aspects of Pople's science may be found tovarying degrees in the work of the present fac-ulty in Chemistry listed above in the area ofTheoretical and Computational Chemistry. Forexample see profiles or research summaries inissues of this Newsletter for Donahue (2001),Kim (2002), Kurnikova (this issue), Peteanu(2001), Staley(1997), Stewart (2001) and Yaron(2003), or visit the website for the department.••Münck SymposiumEckard Münck, Professor of Chemistry at Car-negie Mellon University, was honored for his ca-reer accomplishments on the occasion of his65th birthday by a Symposium entitled “Pio-neering Mössbauer Spectroscopy in Chemistryand Biochemistry”. On May 24, 2003, US andforeign scientists who work in the field of bio-inorganic chemistry gathered in the Mellon Insti-tute to attend. The Symposium, organized bythe biophysical and inorganic faculty of the De-partment of Chemistry, received support from theChemistry Department and the Office of theDean of the Mellon College of Science. TheSymposium included a series of lectures in whichMünck’s former graduate students, postdoctoralassociates, and collaborators highlighted hispivotal role in the development of Mössbauer

spectroscopy into a primary tool for studying com-plex iron centers in metalloenzymes and syntheticcomplexes, and in the elucidation of the electronicstructure and function of these molecules. Manyspeakers added personal anecdotes to their pres-entations, and emphasized Münck’s role as ateacher, advisor, and friend. As a birthday pre-sent, Münck, who is a fervent opera fan, was of-fered tickets to the Met. A dinner cruise on Pitts-burgh’s three rivers gave a cheerful conclusion to agreat day of science.

A group picture of the Münck Symposium participants.

••Summer School on Green ChemistryTerrence J. Collins, Thomas Lord Professor ofChemistry and Director of the Institute for GreenOxidation Chemistry hosted a summer school ongreen chemistry at Carnegie Mellon sponsored byThe American Chemical Society Petroleum Re-search Fund (ACS-PRF). Sixty-three students fromcountries including Canada, the United States,Uruguay, New Zealand, Brazil and Mexico partici-pated. This was the first time Pittsburgh has hostedthe green chemistry international event. Leaders inacademia and manufacturing from around theglobe presented a variety of lectures and labs rele-vant to this field. Participants attended lectures,conducted laboratory studies and engaged ingroup activities including poster sessions and astudent debate, all designed to encourage a betterunderstanding of green chemistry challenges. Inaddition to the learning opportunities, there wererecreational activities as well. These activities in-cluded an evening of soccer, a barbeque picnic(even though inclement weather forced everyoneindoors), and a wrap-up dinner cruise on the Gate-way Clipper fleet. Since there are only a few loca-tions in the United States offering curricula in greenchemistry, the summer school provided a uniqueopportunity for junior chemists from around theworld to put into practice material presented spe-cific to green chemistry and to work closely withleaders in this field.

••Research ProfilesBruce Armitage, Associate Professor of Chemis-try, is a native of Niagara Falls, New York. Afterearning his Bachelor’s degree in Chemistry fromthe University of Rochester and his Ph.D. inChemistry from the University of Arizona, Bruce


performed postdoctoral research at the Univer-sity of Illinois, Georgia Tech, and the Universityof Copenhagen before arriving at CMU inAugust of 1997.Bruce leads a research group in the area ofBioorganic Chemistry. His current research isprogressing in four directions. First, small mole-cules and oligomers are synthesized and testedfor binding to specific DNA or RNA sequencesand structures. Applications include sensitive de-tection of nucleic acids in biological samples andregulation of gene expression. In the latter case,experiments are being done in collaboration withProf. Danith Ly. Second, fluorescent biosensorsare being developed for detecting proteins ofbiomedical interest. This work is being done incollaboration with the Molecular Biosensor andImaging Center (MBIC) at CMU, directed by Prof.Alan Waggoner and with Prof. Bill Brown of theCMU Department of Biological Sciences. Third,the group is developing new strategies for usingDNA as a template for assembling organic dyemolecules into well-defined nanostructures. Theresulting dye arrays exhibit interesting photo-physical properties and are being used in fluo-rescence imaging applications, also in collabora-tion with Prof. Waggoner.Bruce has taught Organic Chemistry II since1999 and has offered a course in BioorganicChemistry to graduate and undergraduate stu-dents several times. He also developed a coursein Supramolecular Chemistry directed towardsophomore chemistry majors. (Prof. CatalinaAchim co-taught this course the past two years,broadening the content to include inorganic aswell as organic chemistry.) Bruce will soon begindeveloping a new course titled “Chemosensorsand Biosensors”, reflecting his growing interestsin this field and broad interest across the Univer-sity in sensing technology. He is also eager tospread the word about the field of bioorganicchemistry, giving numerous lectures at local four-year colleges as well as at the CMU West Coastcampus last fall. “With two chemistry groups andthe MBIC already in place and the possibility ofhiring an additional assistant professor in thisfield in the near future, we hope to make CMU anational leader in bioorganic chemistry researchand education”, says Bruce. Students andalumni are always welcome to stop by his lab!Mike Hendrich and his group use spectroscopyto study proteins, enzymes, and biomimeticmolecules containing one or more of the transi-tion metals: manganese, iron, cobalt, nickel,copper and molybdenum. Proteins which con-tain metals are essential for the basic processesof life, including DNA synthesis, metabolism, de-toxification, and the activation chemistry of nitro-gen, oxygen, sulfur and carbon molecules re-quired for life. The Hendrich group obtains in-formation from a variety of spectroscopic tech-niques to advance an understanding of the elec-tronic structure and chemical reaction mecha-nisms of these molecules. His group specializesin electron paramagnetic resonance (EPR) spec-

troscopy and they have developed new spectro-scopic instrumentation, computer simulation soft-ware, and quantitative methodologies specificallysuited to probe metalloproteins. In general, mag-netic resonance techniques can provide primarydeterminations of concentrations of species. Suchtechniques have long been available for samplescontaining a single species with one unpaired elec-tron per molecule. However, most of the EPRspectra that researchers consider contain multiplespecies and/or multiple unpaired electrons. Thenew software that the Hendrich group has createdallows, for the first time, a detailed understandingof these more complicated spectra from a quantita-tive treatment of the underlying quantum spin me-chanics. In other words, analogous to the weigh-ing of a sample, the spectrum determines theamount of each species present in the sample.These advances have led to new discoveries for avariety of proteins and biomimetic complexes. Anew class of enzymes containing up to 24 hemecofactors shows a novel pairing and electronic in-teraction between the hemes. A new allosteric in-teraction which affects metal loading has been de-tected in the enzyme ribonucleotide reductase.The activation of oxygen for insertion into sub-strates and oxidation chemistry is an essential roleof several iron containing enzymes and syntheticcomplexes. His group has detected new interme-diates in the catalytic mechanisms of several ofthese complexes. The detection and characteriza-tion of such intermediates is essential for an under-standing of the chemistry and function of the com-plexes. His group currently has three graduatestudents and an undergraduate, including an en-zymatic Russian, a physical beer brewer, a bio-chemical wrestler, and an analytical bladder.

A subunit of the 24-heme enzyme hydroxylamine oxidoreductase

••IN MEMORIUM

John A. Pople (1925-2004)John C. Warner University Professor Emeritus,passed away on March 15, 2004. Since publishedobituaries are referenced above (p. 5), and addi-tional copy is available via a link on the departmentwebpage, we will refrain from presenting additionaldetails here.Anton (Tony) J. Streiff (1915-2004)Administrative Officer and Principal Chemist Emeri-tus, passed away on 1 April 2004. Chemistry De-


partment graduates, receiving their degree be-tween about 1960 and 1986 will remember Mr.Streiff as their advisor and their friend, and astrong advocate for the Chemistry Department.He began his career as a research chemist forthe National Bureau of Standards improving pe-troleum refining methods for the war effort. In1950, Tony moved to the Carnegie Institute ofTechnology in Pittsburgh, where he continuedhis work on pure chemicals and authored 20journal articles and a book. This research wassponsored by the American Petroleum Instituteand involved the separation, purification, andcharacterization of the components of standardcrude petroleum. Few undergraduate chemistrystudents ever knew that buried next to the stair-well in Doherty Hall was a distillation columnrunning from the basement level to above thethird floor, used for the separation of petroleumcomponents. In 1966, Tony was named execu-tive officer of the Chemistry Department and in1972 he was promoted to Principal ResearchChemist. In 1986, he retired as the Administra-tive Officer and Principal Chemist Emeritus ofCarnegie Mellon University. After retiring, he re-turned to Jackson, Michigan. In 1999, he re-ceived the Ethelene Jones Crockett Distin-guished Alumni Award from Jackson CommunityCollege.Leroy E. Alexander (1910-2004)Professor Emeritus, came to the Department ofChemistry of CMU via Mellon Institute at themerger in 1967, having joined the x-ray diffrac-tion laboratories in MI in 1946. He and HaroldR. Klug coauthored the classic book "X-Ray Dif-fraction Procedures" in 1954, and he authored asecond book in 1969 titled "X-ray DiffractionMethods in Polymer Science". Both books hada significant impact on the field, and are in useeven today. By the time of his retirement fromCarnegie Mellon in 1976, Alexander had alsopublished 50 research papers in the refereedliterature on x-ray analysis and methods, includ-ing work on both small molecules and polymers.In all of these published works, Alexander dem-onstrated his depth of knowledge of x-ray dif-fraction, and his talent for style and clarity in hiswriting.

ALUMNI NEWSYour generous responses to the questionnairein the Newsletter are much appreciated--we nowhave heard from nearly 300 of you—pleasekeep them coming! As usual, capsules fromyour questionnaire responses are included be-low.

Tony Parker BS, 1958, PhD (Penn State) 1963,who was with the Dow Corning MI Fellowshipfrom 1963 to 1967 wrote to identify the personto the right of Earl Warrick in the photo in thelast issue of these pages as John Speir, whoremained with Dow Corning at Midland, MI, forthe remainder of his career. Tony is with SetonHall College in Greensburg, PA.

Doris Zimmerman BS, 1964, is to be congratu-lated for earning a PhD in December 2004, fromKent State University. A studious lady she, havingnow earned two MS degrees, (Chemistry and Ma-terials Engineering), from YoungstownState University. She hasbeen teaching in variousvisiting and adjunct roles inseveral universities in thearea, and is active as an of-ficer in the local sections ofAmerican Chemical Soc.and the Soc. for the Ad-vancement of Material andProcess Engineering.

Robert H. Neilson, BS, 1969, earned a Ph.D. inchemistry from Duke University in 1973. He joinedthe staff of Texas Christian Univ. in 1978, becamea full professor in 1987 and served as chair from1995 to 2003. In 1995, Neilson received the TCUChancellor's Award for Distinguished Research &Creative Activity. He received the 2003 W I DohertyRecognition Award for his research in inorganicpolymer chemistry, especially the preparation ofnew monomers and polymers based on phospho-rus, boron, and silicon. The award, given by theACS Dallas-Fort Worth Local Section, consists of$1,500 and an engraved plaque. Established in1972, the award is named in honor of one of thefounding trustees of the Robert A. Welch Founda-tion, which supports chemistry research in Texas.

Donna Mott (McDonald) BS, 1977, was employedas a chemist for seven years with Borg-Warner inChicago and earned six patents in the area offlame retardants chemistry. Donna has been mar-ried since 1978 to Phil Mott and has three sons –Andrew 19, who is pursuing aerospace engineer-ing at RPI; Ryan 16, and Daud 13. In 1992, shereceived her MA in teaching from SUNY andtaught high school science. Donna is now Presi-dent of the Dryden, NY school board.

Leanne J. Henry, BS, 1982, has been at the Pen-tagon for nearly two years, and considers her ex-perience there to have been very rewarding. Shehas been working in the Directorate of Plans andPrograms within the air staff, where she has beeninvolved in the development of a real-time planningand programming tool. Besides her work, whichhas been very interesting, she also “witnessed his-tory on September 11, 2001 and the subsequentrebuilding of the Pentagon.”Chris Reddick BS, 1992, earned his Ph.D. inanalytical chemistry from the University of Floridaat Gainesville and married fellow CMU alum, ElenaMaccarone (class’91/CFA Graphic Design). Forthe past six years, he has been working for Bristol-Myers Squibb Pharmaceutical Company where hehas been involved in drug discover/developmentat the Princeton, NJ facilities. In 2003, Chris be-came Medical Director for Cardiovascular DrugPrograms with a new focus on coordinating clinicaltrials. A couple of years ago, Chris and Elena metfellow MCS alums John Domingos (’92), Jim


Spearman (’92) and Dino Morrelo (’92) at SpringCarnival. All were doing well, and Chris hopesto hear from other alum soon.Jennifer Elisseeff BS, 1994, received the 2003Young Alumni Award from the Carnegie MellonAlumni Association—for details, seehttp://www.cmu.edu/mcs/about-mcs/news/031017-elisseeff.html.Kerry McIntyre BS, 1997, completed and de-fended her Ph.D. thesis at Dartmouth MedicalSchool. She is currently a faculty member at theMiddlesex School, where she teaches chemistryand molecular biology and is a dorm parent.Kerry coaches girls’ ice hockey and lacrosse.Erich C. Blossey PhD, 1963, currently Profes-sor of Chemistry at Rollins College in WinterPark, FL. Erich was awarded the Donald J. andJune M. Cram Chair in Chemistry.Frank Millero PhD, 1965, received the 2003Distinguished Achievement Award from the Car-negie Mellon Alumni Association—for details,see http://www.cmu.edu/mcs/about-mcs/news/031017-millero.html.Neil Ostlund PhD, 1969, is the founder andpresident of Hypercube, Inc. He hasn’t taughtfor a while, so last fall he taught a full semesterof undergraduate molecular modeling at theUniversity of Waterloo. He used his hyperchemsoftware in every lecture! Neil and some of hisCMU buddies were planning an informal reunionin Florida. Let us know how it turned out, Neil!

••

The Departmental Web SiteRegular improvements and additions to the depart-ment web site continue. Please feel free to contactRea Freeland at [email protected], and visit usat the url: http://www.chem.cmu.edu

••THANKS FOR YOUR SUPPORT!Thanks to the many Alumni who have made gifts tothe University and/or Department. These are ex-tremely important to our efforts to provide a qualityeducational experience for our students. Tax-deductible gifts may be made directly to theChemistry Department by explicit request to that ef-fect, or by instructions that your gift to the Univer-sity be directed to Chemistry. Some of you may beable to take advantage of gift-matching programs atyour place of employment Activities in both under-graduate and graduate education that benefit fromyour generosity include:

• Fellowships for undergraduate and graduatestudents

• Support for Departmental Colloquia• Support for undergraduate research projects• The Annual Chemistry Department Retreat• Travel grants for students to attend scientific

meetings• Equipment for the undergrad teaching labs

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The Carnegie Mellon Chemist