Jack Simons 's Home Page

Web Name: Jack Simons 's Home Page

WebSite: http://simons.hec.utah.edu





Professor Jack Simons' research group has made contributionsto theoretical chemistry primarily in the following areas:1. In the 1970s, his group developed theequations of motion (EOM) method forcomputing molecular electron affinities directly rather than bycomputing separately the energies of the neutral and anionic speciesand then subtracting. This work gave rise to many further advances,evaluations of electron affinities, and fostered further developmentof the EOM method by others.2. Also in the 1970s, his group was among the first in thechemistry community to study the binding of electrons to closed-shellpolar molecules. These studies of dipole-boundanions generated many predictions about such spieceis byJack's group and later by many others.3. In the 1980s, the Simons group was among the earliest to usestabilization and complex coordinate methods to study themetastable states of molecularanions.4. Also in the 1980s, they developed the theoretical framework forunderstanding how molecular anions convert some of theirinternal vibration-rotation energy intoelectronic energy and thereby eject an electron.5. Throughout the 1980s and 1990s, they developed equations forthe geometrical first (gradients) andsecond (Hessians) derivatives of theenergy for a wide variety (SCF, MCSCF, CI, MPn, CC) of wavefunctions, and they showed how to use such information to"walk" on potential energy surfaces tolocate minima and transition states.6. In the 1990s and 2000s, the Simons group explored severalclasses of unusual molecular anions including double-Rydberg anions,multiply charged anions, hypervalent anions, and anions containingcarbon in a square planar tetracoordinate geometry.7. In the 2000s, they explored how electrons attach toDNA and fragment it (causing so-calledstrand breaks) and to positively chargedpolypeptides to cleave disulfide andN-Ca bonds.Professor Simons has also been very involved intheoretical chemistry education. Hewrote several textbooks on the subject, has created web sites ontheoretical chemistry, and has recorded on-line streaming videos onthis subject. These materials can be accessed from his publicationslink below.Jack is married to Peg Simons, M.D. (below)whom he met while in graduate school at the University ofWisconsin.Jack is the Author of the TheoreticalChemistry Web Page designed tooffer students and non-experts an introduction to this field and toprovide a wide range of web links to practicing theoretical chemistsand science education sites. In 2005, he hosted an ACS PRF fundedSummerSchool on theoretical chemistry inPark City. You can download the complete set of talks from thisSchool by going to the link above. After the Summer School, manymembers of Jack's group from the past 34 years gathered in Park Cityfor a reunion. A PowerPoint file showing (old) pictures of some ofthe people who came and some who did not can be accessedhere.A new valuable educationalresource you should be aware of has been provided by MIT under theirOpenCoursewareinitiative. Others that are developing such open courseware sitesinclude UtahState,China,Japan,JohnsHopkins,Taiwan,ParisTech,Tufts,Spain/Portugalas wellas LearnStuff.Hopefully, moreuniversities and research institutions will follow this example.PersonalPerspective About a Career in TheoreticalChemistryI am proud to call myself atheoretical chemist and I emphasize that,in so doing, "chemist" isthe noun and theoretical is the adjective.I have always been interested in chemistry- that is, molecules andchemical materials including their physical and reactive properties,their colors, smells, and tactile feels. Sobeing a chemist is the mostimportant thing to me in my career. Thetheoretial part of my "title" has to do with the tools I use to studychemicals and chemistry. I am happy to have devoted much of myresearch and educational career to expanding the impact that theory(the concepts, computational methods, theoretical constructs andequations) can have within the science of chemistry. I look forwardto continuing along this path and to inspiring younger scientists todo likewise.BooksWritten by Jack SimonsAnIntroduction to TheoreticalChemistry, J.Simons, Cambridge University Press (2003)- cover shownabove.SecondQuantization-Based Methods in QuantumChemistry, P.Jorgensen, and J. Simons, Academic Press (1981)EnergeticPrinciples of ChemicalReactions, J.Simons, Jones and Bartlett Publishers, Inc. (1983)Geometrical Derivative ofEnergy Surfaces and Molecular Properties, P. Jorgensen, and J.Simons, eds., D. Reidel Publishing Company (1985)QuantumMechanics inChemistry, J.Simons, and J. Nichols, Oxford University Press (1997)A foreign reprint veryinexpensive version of the textbook whose cover is shown below can befound at this weblink.Historical insight intosome of the Simons group's contributions to theoretical chemistryfrom the 1970s to the present. Motivated by our strong interest in molecularanions, in the 1970s our group developed a new tool, called theequations of motion (EOM)method for computing electron binding energies(i.e., electron affinities (EAs) and ionization potentials (IPs)) inone step rather than by solving the Schr dinger equation for theanion and neutral molecule and then subtracting the two electronicenergies. We carried out the derivations of the requisiteequations that we subsequently encoded within theM ller-Plesset perturbation framework through third order.This advance was important because EAs and IPs are intensivequantities but the total energies E obtained from theSchr dinger equation are extensive; hence, as the system sizegrows, subtracting two total energies (E1 and E2) to obtain an EA orIP will fail. The EOM methods that we developed were applied to avery large number of molecularanions- one of our group's areas of expertise.It turns out that the working equations of our EOM theory areidentical to those arising in so-called Greens function theory thatseveral other groups have utilized (primarily to examine IPs). Morerecently, such direct-calculation methods have been extended to thecoupled-cluster (CC) and multiconfigurational (MC) realms by othergroups. In collaboration with the J rgensen groupin Aarhus, our group used the unitary exponential parameterization ofvariations in wave function configuration amplitudes {CJ}and LCAO-MO coefficients {Ci,m} to deriveequations for the first(gradient) and second (Hessian) derivatives of SCF, CI, MPn, CC, andMC-SCF wave functions. Information about howthe electronic energy varies along all molecular coordinates plays acentral role in computing vibrational frequencies and incharacterizing reaction paths and transition states. Thiscollaboration also produced severalmethods for using gradient and Hessianinformation to "walk uphill"along reaction paths to locate transitionstates. Our group made use of a variety ofbound-state/scattering-state hybrid theories (e.g., stabilizationmethods and complex coordinate methods) to develop (and apply toanions of interest to us) techniques that allowed us to characterize(by energy and lifetime or energy uncertainty)metastable states of molecularanions. We have made us of the tools that we and othersdeveloped to study a very wide range of molecular anions, including:a.dipole-boundanions in which the single excess electron isbound largely by the dipole potential of the neutralmolecule;b. doubly-and triply- charged anions in which theCoulomb repulsions among the two or three excess electrons bothdestabilize the total energy but also produce repulsive Coulombbarriers that inhibit any electron's departure;c. anionsformed when an electron binds to azwitterionicmolecule (e.g., many amino acids have low-energy zwitterionsstructures);d. DNAanions formed when an electron attaches to oneof the bases of DNA and subsequently causes a sugar-phosphate C-Obond cleavage via a through-bond electron transfer event; e. proteinfragmentations that occur when an electronattaches to an antibonding s*orbital whose energy is stabilized by a nearby positively chargedsite (e.g., a protonated amine site);f.hypervalentanions in which one or more atom exceeds itsconventional valence range.Most of our studies of chemical species andchemical problems bring to bearelectronic structuremethodologies, but often we also usestatisticalmechanics and/ormolecular dynamicstools in these projects. As a result, studentsand postdocs in our group gain a broad range of experience andknowledge within the various disciplines of theoretical chemistry.______________________________________________________________________More About our ResearchInterestsI view theoretical chemistry as the most wonderfuldiscipline within molecular sciences because of its tremendousbreadth of application and its power in understanding nature'sbehavior. One has to know a lot of "real" chemistry to be atheoretician, but you also have to be good at thinking of how toquantitatively express, in terms of equations, the behavior andproperties of the molecular system you are studying. I recentlycompleted a project supported in part by NSF that involved creating aweb site (simons.hec.utah.edu/TheoryPage)describing what theoretical chemisty is and how it contributes tochemical education and research. I encourage you to look at thissite.In my opinion, theory seeks (i) to assistexperimental chemists in interpreting experimental data both byproviding the mathematic equations that relate experimentalmeasurements to molecular properties and by performing computersimulations of experimental situations, and (ii) to search for newchemical species and predict their chemical, physical, andspectroscopic characteristics so that experimentalists can be guidedto study them. This ability to study new molecules and new materials,that may involve new bonding situations or unusual chemicalstructures, is how theory can help in the exciting task of creating"designer materials".Much of what we and other theoretical chemistry research groups doinvolves the use of mathematical analysis, physical modeling, andcomputer simulation on machines ranging from the PC and Macintoshlevel, through desk top workstations, to vector and parallelsupercomputers. I myself derive the greatest joy from using my brainrather than any computer, but it is often essential to use thesemachines to obtain quantitative numerical predictions.In the recent past and for the immediate future, the particularspecies and phenomena on which our research group's efforts arefocused include:1. The development of new theoretical methods for treating electron-electron interactions, chemical reaction paths, electronic energy flow and the forces which govern molecular dynamics. Applications of such techniques to problems involving the electronic structure of novel organic and inorganic molecules and ions. 2. Developing a systematic understanding of the bonding, stability and charge distribution of many negative molecular ions, including multiply charged anions and anions arising when an electron attaches to a biological molecule such as a protein or DNA.. There is a very nice negative ion web site linking to several other scientists who work in thi s area. In addition to gaining knowledge about stable anions (i.e., anions which have positive electron binding energies), we are exploring metastable negative ions. In these investigations, we are interested in the lifetimes of the anions both with respect to electron loss and with respect to dissociation. Such lifetimes determine whether these temporary anions can provide efficient intermediates for converting electronic kinetic energy into internal (vibrational-rotational) energy. Because these metastable ions are not bound, we cannot employ the conventional variational methods of quantum chemistry to obtain their energies and lifetimes; we, therefore, had to develop new tools to achieve this objective. 3. Exploring vibration-to-electronic coupling which can govern the rate of electron detachment from vibrationally hot anions. Double-Rydberg anions, metal cluster ions, and dipole-bound anions are all under active investigation. 4. Quenching of electronically excited atoms, reaction paths for tautomerization in solution, reactive collision dynamics, small main group element clusters, and the nature of Rydberg states of small molecules are also being studied. 5. How electrons attached to biological molecules, including proteins and DNA, can give rise to new reaction pathways and new intermediates that can play important roles in these molecules's behavior. For example, electrons attach to protonated fragments of proteins and induce characteristic bond-breakage patterns. We are trying to develop good theories for understanding and predicting these protein fragmentation patterns because they play crucial roles in using mass spectroscopy to determine proteins' primary structures.If you would like to view some of the seminars that Jack haspresented in recent years, go to the following links:For a seminar on time-dependent quantum dynamics treatments ofelectron detachment click here.For a seminar on novel anion structures and dynamics, clickhere.For a seminar on unusual anions and dianions, click here.For a seminar on new species with new kinds of bonds, clickhere.To see what I tell my mathematics colleagues when they ask what wedo, click here.To learn how vibration-rotation energy can be converted intoelectronic energy, click here.Here is a talk I recently gave in Mississippi.And another talk I gave at ArgonneNational Lab.In Sept. 2002, Jack went to Stanford to help his friend, JohnBrauman, celebrate his 65th birthday and gave a seminaron damage to DNA caused by low-energy electrosn.In January, 2003, Jack presented the DavidM. Grant Colloquium, and in April, 2003, the RobertS. Mulliken Seminar at the University of Georgia.Also in April, 2003, Jack was recognized by his alma mater, Case,as its DistinguisedAlumnus, and he gave a science talk on this occasion.In September, 2003, he gave a seminar at the Universityof Gdansk in Poland._______________________________________________________________________________________________________________In the summer and fall of 2002, Professor JanLinderberg visited our group again and presented a series of lecturesformualted as a class on many-electron theory. You may access thematerial Jan presented by connecting to the following .pdflinks.Many-electrontheoryGreenfunctionsParticle-holePolarizationResponse.These were wonderful lectures that likely are notavailable anywhere else. Hirschfelder Prize in Theoretical Chemistry 2013 Alml�f-Gropen Lectures, Oslo and Troms�, Norway 2017In addition, links to the text of several more recent papers canbe accessed in PDF format dealing with:Our work on mixed valence-dipole boundanions.Binding an electron to a molecule with a large dipole moment toform a so-called dipole-bound anion (alsosee this).Our work on solvation effects onatomic and molecular ions.A paper in which we predict molecules in which carboncan adopt a planar tetracoordinate environment. A collaborationwith experimental friends on such aspecies is also available.A model describing the kinetics of thermaldecompostion of certain microcrystalline solids has been producedand tested.We examined how electronically excited Znatoms react with H2 and HD, and how Al+ions react with H2 and HD.An overview of much of our efforts to describe how anionseject electrons via non-Born-Oppenheimer transitions isavailable.We predicted that chemical bonds canbe formed by Rydberg orbitals.We examined the dissociativerecombination that occurs when H3O+ reactswith electrons to form H3O.An overview oftheoretical studies of molecular anions.A discussion of the roles played by internal Coulombrepulsion in multiply charged anions.We examined how low-energy electrons can attach to DNA'sbases and then undergo a through-bond electron transfer event tocause a single strand break.We studied the electronic metastability of the sulfatedianion, which is known to be unstable in the gas phase.We examined a variety of biological molecules to which an excesselectron is attached: 1,2, 3,4, 5,6, 7Our most recent work on how low-energy electrons may damageDNA.A chapter Jack wrote forthe encyclopedia on chemical physics and physical chemistry dealingwith electronic structure theory.A review chapter that Jack wrote dealing with theoretical study ofmolecularanions.Jack Simons is a theoretical chemist who has studied theelectronic structures and dynamical behavior of a wide range ofnegative molecular ions. His research spans electronicstructure theory and chemical reaction dynamics.His group was among the earliest to characterize so-calleddipole bound anions, double Rydberg anions, andchemical bonds involving Rydberg orbitals. Their work onvibrational/rotational/collisional to electronic energy flowhelped interpret various electron auto detachment experiments. Manyof their research efforts have been undertaken in collaborationwith experimental groups at Utah and elsewhere.Jack has authored three graduate level textbooks in quantummechanics in chemistry as well as over 250 scientific papers. He hasgraduated ca. 60 Ph.D. and postdoctoral students and has had numerousvisiting scientists inhisgroup. Jack is very proud of all of these friends, many ofwhom now hold faculty, national lab, and industrial positionsthroughout the world.Simons won an Alfred P. Sloan Fellowship (1973), a DreyfusFellowship (1977), a Guggenheim Fellowship (1979), the 1983 Medal ofthe International Academy of Quantum Molecular Sciences, and the 1998Utah Award of the ACS. In 1989, he was appointed to the Henry EyringChair in Chemistry. Moreover, his teaching and research has beenrecognized in the form of awards from his home institution and fromthe ACS.Born April 2, 1945 in Youngstown, Ohio, Simons earned hisB.S.(1967) in Chemistry from Case Institute of Technology, his Ph.D.(1970) in Chemistry from the University of Wisconsin where he held anNSF Predoctoral Fellowship, and was an NSF Postdoc at MIT (1970-71)before joining the University of Utah faculty in 1971.Jack is married to Peg Simons, M.D., a radiologist and his hikingand skiing companion. He is an avid hiker and skier (downhill andcross-country).Some photos of theUtah and WyomingwildernessThe pictures above show Jack on top of Red Knob Pass inUtah's Uinta Mountains and a scene from Wyoming's Wind RiverMountans, and a view of the University of Utah Campus.This picture shows Jack on top of East Temple Peak in the WindRiver MountainsThis is a photo of several members of the Wasatch Mountain Club inthe Wasatch Mountains many years before the current group of UtahChemists began to venture into the wilderness. Can you imagine hikingin this kind of dress today?A few pictures from excursions he has taken with some of hischemistry faculty colleagues are shown below.The above photo shows a group of chemistry faculty and familymembers on a hike to King'sPeak in Utah's Uinta Mountains in 1997In 2006, the "Chemists in the Mountains" group returned tothe Uinta Mountains for a trip starting at MoonLake.This photo shows a group of Utah chemists in Wyoming'sWindRiver Mts. in 1998Another group of Utah chemists in the WindRivers in 1999These trips to the mountains have become a regular event. Wewent again in 2000 and in2001as well as in 2003and 2004.If you wish to view some nice photos of a 60 mile hike that Jackand his colleague, Chuck Wight, took across the Uinta Mountains innortheast Utah during July 9-12, 2000, click here.Above is the group from our 2005hike to Skull Lake in the Wind Rivers(Lee Ann Wight, Heather Wight, Erin Armentrout, Peter Harris,Chuck Wight, Joel Harris, Tom Richmond, Peg Simons, Jack Simons, GregOwens, Mary Ann White, Peter Armentrout)In 2007, the Chemists went to Poison Lake at the base of WindRiver Peak.In 2009,the Chemists again ventured into the Wind River Mts. of Wyoming; thistime to near Island Lk. Here, you see Poul J rgensen, Peg, andPoul's wife Lise on the hike in.In 2010,another group of Utah Chemists undertook an adventure into the WindRiver Mts of Wyoming.In2011, we went to the Uinta Mts in hopes of climbing King's Pk,but the weather stopped us.In2012, we returned to the Wind River Mts and went in the Big SandyOpening to Rapid Lake.In 2013, weentered the Winds at the Spring Creek Park Trailhead, which is rarelyusedTo see pictures from hikes in later years, click here.Jack and his wife, Peg, especially enjoy spending time at theirhome in Brian Head, Ut.from where the photos show below are taken.Looking from our home toward the Brian Head ski area.Our home in December, 2002.A red fox standing outside the sunroom of our home.View from our home, fall 2003Photo of Peg (third from right) and Jack (left) with friendscross-country skiing at Cedar Breaks in 2005On some occasions, Jack'sthree brothers, come to visit him. Below is a picture of Tom,Bob, Jim, and Jack when they went on a backpacking trip to Wyoming afew years ago.Thus far in my career, I have been fortunate to have had more thansixty Ph.D. students, postdoctoral associates, and visitingscientists associated with myresearch group. Below, I show you photos of the people who arecurrently working with me in Utah as well as some of the morefrequent visitors shown below include scientists from other nationsand researchers with very wide ranging research interests.Several of my ex graduate students and postdocs and collaboratorsrecently gathered for a reunion. A photo is shown above.Old group photo with Ron Shepard, Judy Ozment, Debashis Mukherjee,Jim Jensen, Jack Zlatko Bacie, Ajit Banerjee, David Chuljian, and KayWilldenOld group photo with Jerry Boatz, Keld Bak, Ramon Hernandez,Martin Feyereisen, Jack, Maciej Gutowski, Hugh Taylor, MichelePasker, Xiao Wang, Jon Rusho, Ed Earl, and Jim AnchellOld group photo with (front) Jon Rusho, Alex Boldyrev, PoulJ rgensen, Mark Roberson, Jan Linderberg, Michele Pasker,(back) Steve Fetherston, Berta Fernandez, Jeff Nichols, NickGonzales, Maciej Gutowski, Jack, Vince OrtizJessica Swanson (Postdoc joint with the Voth group), DianeNeff (Ph. D. student), and Sylwia Smuczynska (Visiting Ph. D.student)are current (2008) group membersDr. Anthony Ketvirtis, currently on leave in Canada, is apostdoctoral associate.Piotr Skurskiis an Adjunct Professor from Poland where he heads up the QuantumChemistry Group at the University of Gda sk.Dr. Monika Sobczyk (presently working in Utah as a postdoc)The late Professor Josef Kalcher, University of Gratz, Austriavisited us during the summer of 2006.Professor,Poul.J rgensen,of Aarhus University was one of my first collaborators when I beganmy career at Utah and remainsone of my longest-term friends and collaborators.Dr.Ron Shepard, Argonne National Laboratory, was a Ph. D. student inthe groupProfessor JanLinderberg,Professor of Theoretical Chemistry, AarhusUniversity, Danmark (alsoAdjunct Professor of Chemistry at Utah)John Kenney, III was one of the first Ph.D. students in thegroupProf. JeanneMcHale, Washington State University, was a Ph. D. student in thegroupProf.Zlatko Bacic, New York University, was a Ph. D. student in thegroup.Prof. MikeSalazar was a Ph. D. student in the group.Dr. Jerry Boatz, was a postdoc in the group.Professor JensOddershedeof the Southern Danish University is currently the Rektor of thisUniversity as the photo shown below will suggest.Distinguished Professor KenJordan, University of PittsburghProfessor AlexBoldyrev, Utah State UniversityProfessorMark Hoffmann, Univesity of North Dakota, was a postdoc in thegroup.ProfessorJeppe Olsen, Aarhus University, was a postdoc in the group.Dr.Gina Frey, Director, Teaching Center, Washington University, wasa Ph D. student in the group.ProfessorJudy Ozment-Payne, Penn State University-Abington, did her Ph. D.degree in the group.Professor SambhuNath (Sam) Datta, IIT Bombay, was a postdoc in the group.Professor BernySchlegel, Wayne State UniversityProfessor Yngve hrn, University of Florida, above skiing at Snowbird in1996 and with his family at Steamboat in January, 2003.Dr. Jeff Nichols,Director, Computer Science and Mathematics, Oak Ridge Natl.LabDan Goldfield didundergraduate research in the group, but now he is a big guy in thewine industry.Prof.MaciejGutowski, Professor of Theoretical Chemistry, Heriot-WattUniversity, Edinburgh, Scotland.Dr.Rick Kendall,Director of the Scientific Computing Group at Oak Ridge NationalLaboratory, was a Ph. D. student in the group.Professor Ramon Hernandez,Centro de Investigaciones Quimicas, was a Ph. D. student in thegroup.ProfessorGrzegorz Chalasinski, University of Warsaw, was a postdoc in thegroup.Egon Nielsen was a postdoc in the group; he now teaches science inDenmarkDr. Esper Dalgaard was a postdoc in the group; he is now aminister in DenmarkDr. Keld Bak was a potdoc in the group; he now teaches science inDenmarkPreben Albertsen was a postdoc in the group; he now teacheshighschool science in DenmarkDr. Xiao Wang was a postdoc in the group; she now is CEO of ascientific software company.

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