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Jeffrey D. Evanseck, Ph.D.

Professor; John V. Crable Chair of Undergraduate Research, and Inaugural Fr. Joseph Lauritis Chair of Teaching and Technology
Bayer School of Natural and Environmental Sciences
Chemistry & Biochemistry

Mellon Hall
Phone: 412.396.6337

http://www.scienceresearch.duq.edu/chem/chemfac/jevanseck/index.htm

Education:

B.S., Purdue University
Ph.D., UCLA
Post-Doctoral Fellow, Harvard University
Biography

Jeffrey D. Evanseck received B.S. degrees in computer science and chemistry from Purdue University (1986) and published his first J. Am. Chem. Soc. manuscript as an undergraduate researcher on the SN2 mechanism with Professor W. L. Jorgensen.

He received a Ph.D. (1990) degree working with K. N. Houk at UCLA in the field of computational and theoretical organic chemistry. He applied his knowledge of organic chemistry to biophysical systems, when he became a postdoctoral fellow at Harvard University working with M. Karplus to study the visualization, dynamics, and catalysis of important enzymes.

In 1994, he joined the faculty at University of Miami, and was the Chair of the South Florida Section of the ACS (1996-1999), recipient of the ACS Young Researcher Award in 1995, and earned the University Excellence in Teaching Award in 1999.

He moved to Duquesne University in 2000 as the Director of the Center for Computational Sciences at Duquesne University to promote education, research, and small business growth in Southwest Pennsylvania. He was the Secretary (2001-2004) and Chair (2004-2007) of the Computers in Chemistry (COMP) Division of the ACS. He was promoted to full Professor in 2004, and was honored as the first endowed Professor of the Bayer School of Natural and Environmental Sciences as the Fr. Joseph Lauritis Chair in Teaching and Technology for his scientific distinctions in chemical theory, computation, and education.

He has been a principal driving force in the vision, design and support of the successful summer undergraduate research program at Duquesne, by establishing a dynamic and novel NSF Research Experiences for Undergraduate (REU) site that involves regional faculty and student teams that has served over 300 students and 20 faculty members over the last decade. In 2010, he became the Chair of the NSF Chemistry REU Leadership Group to create meaningful dialog and feedback between the NSF and active principal investigators of REU Sites. In the same year, he became the Chair of the ACS Advisory Board for Society of Education (SOCED) for the 2013 ACS New Orleans national meeting of undergraduate programming.

In 2008, he took on the role of Faculty Mentor of the ACS Student Members Chapter and has elevated the Chapter for an award every year, accentuating their achievements with the Outstanding Award from the ACS from 2012 to 2014. Importantly, he has continued Theodore Weismann's vision with the Pittsburgh's local section of the ACS in creating a regional ACS Meeting held every spring, which has dramatically increased the participation of students and regional faculty. His efforts have cumulated in being selected as a 2012 ACS Fellow, 2013 ACS Ambassador, and 2013 Duquesne University Advisor of the Year Center for Student Involvement.

At Duquesne, he was been recognized for his impact upon the teaching environment with the University recognition of "Teacher of the Year" from the Omicron Delta Kappa National Leadership Honor Society in 2011, and 2013 University Creative Teaching Award Center for Teaching Excellence. To complement his teaching and research efforts, his was awarded the President's Award for Excellence in Service to the Mission in 2011 from Duquesne University and induction into the University's Scholarship Hall of Fame Office of Research in 2013. In recognition of his impact upon undergraduate excellence at Duquesne, he became the John V. Crable Chair in 2013.

Professor Evanseck is an authority on theoretical organic and biophysical chemistry. He is the author of over 50 publications that have engendered more than 6,000 citations. He has graduated nine extremely successful Ph.D. students, and nineteen honors undergraduates that have defended and published their undergraduate honors theses. Specifically, his group is involved in developments of rules and theory to understand chemical reactivity and the computer modeling of complex (bio)organic reactions.

Research & Teaching

Research

Our research program is driven by significant problems in organic, biochemistry, and physical chemistry. Our research in chemical theory and computation is fully integrated in strong collaboration with successful experimental chemists. We have a full range on interests, starting with the development of fundamental ideas on the theory of chemical bonding, and how this information can be used to understand the fundamentals of Lewis acidity and basicity, organic reaction catalysis, organometallic structures, and the bonding and reactions at surfaces. In the field of biochemistry, we investigate the energetics and mechanisms of phosphoryl transfer reactions, and design new antimicrobial agents to light the increasing risk of drug resistant bacterial fungal infections.

For a more complete description of Evanseck's Research Group (ERG), see:
http://www.scienceresearch.duq.edu/chem/chemfac/jevanseck/index.htm

Teaching

I strive to influence how students learn, enable them to reach their greatest potential, instill scientific curiosity and pride, and endow them with a rigorous theoretical foundation that prepares them for careers in chemistry. However, the age-old problem of being an effective teacher is easier said than done!

As a professor at a research university, I impact students in the classroom differently than those from my research laboratory. I specifically prepare my research students for Ph.D. studies and post-doctoral experiences, where impact may be measured by the 9 Ph.D. dissertations and 16 honors theses defended under my direction. Ultimately, these students have become university professors, industrial chemists, university staff, high school teachers and consultants. All have won prestigious awards, two have won the distinction of graduation commencement speakers, and three have won nationally competitive Goldwater scholarships.

I found that effective teaching begins with evidence-based investigations into the mechanisms and conditions on how students learn. Learning is not something done to students, but rather something students do. Consequently, I have created a commonsense, flexible and practical approach for teaching that empowers students to learn. I build upon the realization that students begin with a diverse range of skills, knowledge, abilities, and emotional experiences. Four interrelated efforts result in a unique learning experience.

  1. Instill the necessary study skills and habits for meaningful learning, behavior, and academic success by implementing a novel every-day, performance-feedback assessment model.
  2. Enrich student learning, motivation and confidence by using "story telling" to make long-term associations between complex concepts and the stories behind scientific discoveries.
  3. Create a novel cooperative learning strategy between high and low achievers to improve the academic performance for all constituents involved.
  4. Develop the student's ability to think critically by using reflection journals, so that they arrive at properly grounded conclusions through inquiry and reasoning.
Honors
  • University Creative Teaching Award Center for Teaching Excellence, Duquesne University, Pittsburgh, PA (2013)
  • University Scholarship Hall of Fame, Office of Research, Duquesne University, Pittsburgh, PA (2013)
  • University Advisor of the Year, Center for Student Involvement, Duquesne University, Pittsburgh, PA (2013)
  • American Chemical Society (ACS) Ambassador, American Chemical Society, Washington, DC (2013)
  • American Chemical Society (ACS) Fellow, American Chemical Society, Washington, DC (2012)
  • University Excellence Award in Service, Duquesne University, Pittsburgh, PA (2011)
  • Bayer School, Duquesne University Excellence in Service, Duquesne University, Pittsburgh, PA (2011)
  • University Teacher of the Year, Omicron Delta Kappa National Leadership Honor Society Duquesne University, Pittsburgh, PA (2011)
  • Super Computer 2010 and NSF Top Five Innovation in Education Award (Undergraduate mentor) New Orleans LA (2010)
  • Bayer School, Duquesne University Excellence in Scholarship Duquesne University, Pittsburgh, PA (2003)
  • University of Miami Teaching Excellence Award University of Miami, Coral Gables, FL (2000)
  • Graduate Association Appreciation Awards University of Miami, Coral Gables FL (1998, 1999 and 2000)
  • Young Researcher Award ACS (Joint 51st Southwestern/47th SE Regional Meeting) (1995)
  • Outstanding Teaching Award, University of California, at Los Angeles (1987)
Professional

Duquesne University

  • Professor: Duquesne University, Chemistry and Biochemistry Department, 600 Forbes Avenue, Pittsburgh, PA 15282 (8/05 to present)
  • Associate Professor: Duquesne University, Chemistry and Biochemistry Department, 600 Forbes Avenue, Pittsburgh, PA 15282 (7/00 to 7/05)
  • John V. Crable Chair in Undergraduate Research in Chemistry and Biochemistry, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (8/013 to present)
  • Fr. Joseph Lauritis, C. S. Sp. Chair in Teaching and Technology, Duquesne University, 600 Forbes Avenue, Pittsburgh, PA 15282 (8/05 to 8/10)
  • Visiting Associate, California Institute of Technology, Laboratory for Molecular Sciences and Center for Ultrafast Science and Technology, M/C 127-72, Pasadena, CA 91125 (8/07-8/08)
  • Director of Undergraduate Affairs, Department of Chemistry and Biochemistry, Duquesne, University, Pittsburgh, PA, 15282 (8/13 to present)
  • Director of Departmental Affairs, Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA, 15282 (8/03 to 8/06)
  • Chair of Graduate Admissions and Recruitment, Department of Chemistry and Biochemistry, Duquesne University, Pittsburgh, PA, 15282 (8/00 to 8/02 and 8/11 to 8/13)
  • Director of the Center for Computational Sciences (CCS), Duquesne University, Pittsburgh, PA, 15282 (8/00 to Present)
  • Fr. Joseph Lauritis Chair in Teaching and Technology, Duquesne University, Pittsburgh, PA, 15282 (2005 to 2010)
  • Chair of the University Electronic Thesis and Dissertation Committee (ETD), Duquesne University, Pittsburgh, PA, 15282 (8/06 to 8/08)
  • Co-Chair of the University Educational Technology Committee (ETC), Duquesne University, Pittsburgh, PA, 15282 (8/04 to 8/08)
  • Super Computing Science Consortium (SC)2 Representative, Duquesne University, Pittsburgh, PA, 15282 (8/02 to 8/08)
  • Pittsburgh Carnegie Science Center, SciTech Board of Directors, Duquesne University, Pittsburgh, PA (2002-2003)

American Chemical Society (ACS)

  • ACS Task Force (Advisory Board) Member of Society on Education for Undergraduate Programming, Washington D.C. (1/11 to Present)
  • ACS Chair of Undergraduate Programming of the 245th ACS National Meeting and Exposition April 7-11, 2013 New Orleans, Louisiana (4/13)
  • ACS Student Member (Affiliates) Chapter Faculty Mentor, Duquesne University, Pittsburgh, PA, 15282 (1/08 to Present)
  • ACS Presidential Commission on Advancing Graduate Education in the Chemical Sciences, Working Group Member, Washington D.C. (2/12 to 1/13)
  • ACS Chair-Elect, Computers in Chemistry Division: Three-year position, Duquesne University, Pittsburgh, PA, 15282 (1/05 to 1/08)
  • ACS Secretary-Elect, Computers in Chemistry Division: Three-year position, Duquesne University, Pittsburgh, PA, 15282 (1/02 to 1/05)
  • ACS Chair-Elect, South Florida Local Section: Three year position, University of Miami, Coral Gables, FL 33146 (8/97 to 8/00)
  • ACS Symposium Organizer: 2003 New York ACS Division of Computers in Chemistry, Symposium on "Frontiers of DNA Research: An interdisciplinary Study." (8/03)
  • ACS Chair-Elect, South Florida Section: Three year position, University of Miami, Coral Gables, FL 33146 (8/97 to 8/00)
  • ACS Symposium Organizer: 2003 New York ACS Division of Computers in Chemistry, Symposium on "Frontiers of DNA Research: An interdisciplinary Study." (8/03)
  • ACS Symposium Organizer: 1999 South Florida Local ACS, Symposium on "The Future of Chemical Education." (1/99)
  • ACS Symposium Organizer: 1996 Orlando ACS Division of Physical Chemistry, Symposium on "Elucidation of Organic Reaction Mechanism by Theoretical Methods." (8/96)

National Science Foundation (NSF)

  • NSF Chair-Elect, Leadership Group (LG): Three-year position, Washington D.C. (1/09 to Present)
  • NSF LG Planning and Assessment Committee for the 2009, 2012, and 2015 "Research Experience for Undergraduates (REU) Principal Investigator Workshops," San Antonio, TX (7/09, 7/12, and 7/15)
Publications

55. Ping Lu, Venkata S. Pakkala, Jeffrey D. Evanseck, Fraser F. "Metalated Nitriles: SNi' Cyclizations with a Propargylic Electrophile" Tetrahedron Letters 2015, in press.

54. Kochanek, S. E.; Clymer, T. M.; Pakkala, V. S.; Hebert, S.; Reeping, K.; Firestine, S. M.; Evanseck J. D. "Intramolecular Charge-assisted Hydrogen Bond Strength in Pseudo-chair Carboxyphosphate" J. Phys. Chem. B 2015, in press.

53. Summerton, J. C.; Martin, G. M.; Evanseck, J. D.; Chapman, M. S. "Common Hydrogen Bond Interactions in Diverse Phosphoryl Transfer Active Sites" PLOS One 2014, 9 (9), e108310.

52. Summerton J. C.; Evanseck, J. D.; Chapman, M. S. "Hyperconjugation-Mediated Solvent Effects in Phosphoanhydride Bonds" J. Phys. Chem. A. 2012, 116, 10209-10217.

51. "Lewis Basicity and Affinity Scales: Data and Measurement." Evanseck, J. D. J. Am. Chem. Soc. 2011, 133, 642.

50. "The Ethics Forum: A Multi-institution, Student-centered Program for Undergraduate Researchers." Heely, M. E.; J. J. Grabowski; Evanseck, J. D.; H. M. Kingston Council on Undergraduate Research (Washington DC) 2010, 30, 3, 20-26.

49. "Periodic Trends and Index of Boron Lewis Acidity." Plumley, J. A.; Evanseck, J. D. J. Phys. Chem. A. 2009, 113 (20), 5985-5992.

48. "Broadening Participation in Undergraduate Research: Fostering Excellence and Enhancing the Impact" Evanseck, J. D.; Gawalt, E. S.; Hussio, A.; Madura, J. D.; Nunes, S. S.; Oki, R. R.; Seybert, D. W.; Venkatraman, R.; Eds. K. Boyd and Jodi L. Wesemann Council on Undergraduate Research (Washington DC) 2009, 65-76.

47. "Strong Coordination of Tetraphenylborate Anion to Copper(I) Bipyridine and Phenanthroline-Based Complexes and Its Effect on Catalytic Activity in the Cyclopropanation of Styrene" Ricardo, C.; Matosziuk, L. M.; Evanseck, J. D.; Pintauer, T. Inorg. Chem. 2009, 48 (1), 16-18.

46. "Hybrid Meta-Generalized Gradient Functional Modeling of Boron-Nitrogen Dative Bonds." Plumley, J. A.; Evanseck, J. D. J. Chem. Theory Comp. 2008, 4, 1249-1253.

45. "Anomeric Effect in "High Energy" Phosphate Bonds. Selective Destabilization of the Scissile Bond and Modulation of the Exothermicity of Hydrolysis." Ruben, E. A.; Plumley, J. A.; Chapman, M. S.; Evanseck, J. D. J. Am. Chem. Soc. 2008, 130 (111), 3349-3358.

44. "Hydrogen bonding Mediated by Key Orbital Interactions Determines Hydration Enthalpy Differences of Phosphate Water Clusters" Ruben, E. A.; Chapman, M. S.; Evanseck, J. D. J. Phys. Chem. A. 2007, 111 (42), 10804-10814.

43. "Covalent and Ionic Nature of the Dative Bond and Account of Accurate Ammonia Borane Binding Enthalpies" Plumley, J. A.; Evanseck, J. D. J. Phys. Chem. A. 2007, 111 (51), 13472-13483.

42. "Elucidation of Rate Variations for a Diels-Alder Reaction in Ionic Liquids from QM/MM Simulations." Acevedo, O.; Jorgensen, W. L.; Evanseck, J. D. J. Chem. Theory Comp. 2007, 3, 132-138.

41. "Secondary Anchor Substitutions in an HLA-A*0201-Restricted T-Cell Epitope Derived from Her-2/neu" Joseph, M. A.; Mitchell, M. M.; Evanseck, J. D.; Kovacs, J. R.; Jia, L.; Shen, H.; and Meng, W. S. Molec. Immun. 2007, 44(4), 322-331.

40. "Integrated Biological and Chemical Laboratory Experiences for Enhanced Education, Research Opportunities, and Career Development." Seybert, D. S.; Evanseck, J. D.; Doctor, J. S. CUR Quarterly 2006, 26, 104-108.

39. "Principal Components Analysis: A Review of its Application on Molecular Dynamics Data."; Mueller Stein, S. A.; Loccisano, A. E.; Firestine, S. M.; Evanseck, J. D. Ann. Rep. Comp. Chem. 2006, 2, 233-261.

38. "Generalized Anomeric Interpretation of the High Energy N-P bond in N-methyl-N'-phosphorylguanidine: Breakdown of Opposing Resonance Theory." Ruben, E. A.; Chapman, M. S.; Evanseck, J. D. J. Am. Chem. Soc. 2005, 127, 17789-17798.

37. "Effect of a Bound Non-Nucleoside RT Inhibitor on the Dynamics of Wild-Type and Mutant HIV-1 Reverse Transcriptase." Zhou, Z.; Madrid, M.; Evanseck, J. D.; Madura, J. D. J. Am. Chem. Soc. 2005, 127, 17253-17260.

36. "Computational and Conformational Evaluation of FTase Alternative Substrates: Insight into a Novel Enzyme Binding Pocket." Henriksen, B. S.; Zahn, T. J.; Evanseck, J. D.; Firestine, S. M.; Gibbs, R. A. J. Chem. Inf. Model. 2005, 45(4), 1047-1052.

35. "Status of Research-Based Experiences for First- and Second-Year Undergraduate Students." Evanseck, J. D.; Firestine, S. M. Ann. Rep. Comp. Chem. 2005, 1, 205-214.

34. "Computational Analysis of Cadmium Sulfide (CdS) Nanocrystals." Nunes, S.; Zhou, Z.; Evanseck, J. D.; Madura, J. D. Encyclopedia of Nanoscience and Nanotechnology; Marcel Dekker Inc. 2004, 787-796.

33. "Enhanced Sampling by Multiple Molecular Dynamics Trajectories: Carbonmonoxy Myoglobin 10 µs A0→A1-3 Transition from Ten 400 Picosecond Simulations." Loccisano, A. E.; Acevedo, O.; DeChancie, J.; Schulze, B. G.; Evanseck, J. D. Journal of Molecular Graphics & Modelling 2004, 22(5), 369-376.

32. "Density Functional Theory Determination of an Axial Gateway to Explain the Rate and Endo Selectivity Enhancement of Diels-Alder Reactions by Bis(oxazoline)-Cu(II)." DeChancie, J.; Acevedo, O.; Evanseck, J. D. J. Am. Chem. Soc. 2004, 126, 6043-6047.

31. "Transition States and Transition Structures." Acevedo, O.; Evanseck, J. D. in Computational Medicinal Chemistry for Drug Discovery, Eds. Bultinck, P.; De Winter, H.; Langenaeker, W.; Tollenaere, J. P.; Marcel Dekker, Inc. 2004, 323-344.

30. "The Effect of Solvent on a Lewis Acid Catalyzed Diels-Alder Reaction, Using Computed and Experimental Kinetic Isotope Effects." Acevedo, O.; Evanseck, J. D. Org. Lett. 2003, 5, 649-652.

29. "Impact of Multiple Cation- Interactions upon Calix[4]arene Substrate Binding and Specificity." Macias, A. T.; Norton, J. E.; Evanseck, J. D. J. Am. Chem. Soc. 2003, 125, 2351-2360.

28. "Transition Structure Models of Organic Reactions in Chloroaluminate Ionic Liquids. Cyclopentadiene and Methyl Acrylate Diels-Alder Reaction in Acidic and Basic Melts of 1-Ethyl-3-methylimidazolium Chloride with Aluminum(III) Chloride." Acevedo, O.; Evanseck, J. D. ACS Symposium Series (2003), 856 (Ionic Liquids as Green Solvents), 174-190.

27. "Molecular Basis for Carbon Dioxide Sequestration in Coal." Dick, Thomas J.; Acevedo, Orlando; Dalal, Pranav; Madura, Jeffry D.; Evanseck, Jeffrey D.; Mathews, Jonathan P. Preprints of Symposia - American Chemical Society, Division of Fuel Chemistry 2002, 47(1), 14-16.

26. "Influence of the Heme Pocket Conformation on the Structure and Vibrations of the Fe-CO Bond in Myoglobin. A QM/MM Density Functional Study." Rovira, C.; Schulze, B. G.; Eichinger, M.; Evanseck, J. D.; Parrinello, M. Biophys. J. 2001, 81, 435-445.

25. "Density Functional Theory Study of the Aqueous-Phase Rate Acceleration and Endo/Exo Selectivity of the Butadiene and Acrolein Diels-Alder Reaction." Kong, S.; Evanseck, J. D. J. Am. Chem. Soc. 2000, 122, 10418-10427.

24. "Functional Significance of Hierarchical Tiers in Carbonmonoxy Myoglobin: Conformational Substates and Transitions Studied by Conformational Flooding Simulations." Schulze, B. G.; Grubmüller, H.; Evanseck, J. D. J. Am. Chem. Soc. 2000, 122, 8700-8711.

23. "Computational Studies of Inclusion Phenomena and Synthesis of a Novel and Selective Molecular Receptor for 1,4-Disubstituted Benzenes and 4,4'-Disubstituted Biphenyls." Macias, A. T.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D. J. Org. Chem. 2000, 65, 2083-2089.

22. "The Gates, Swings and Levers of Biomolecular Mechanics." Acevedo, O.; Schulze, B. G.; Evanseck, J. D. In Physical Chemistry 2000, Proceedings of the 5th International Conference on Fundamental and Applied Aspects of Physical Chemistry, Belgrade, Yugoslavia, Sept. 27-29, 2000; Ribnikar, S.; Aniæ, S.; The Society of Physical Chemists of Serbia: Belgrade, Yugoslavia, 2000; p. 264-277.

21. "Cooperative Role of Arg45 and His64 in the Spectroscopic A3 State of Carbonmonoxy Myoglobin: Molecular Dynamics Simulation, Multivariate Analysis and Quantum Mechanical Computations." Schulze, B. G.; Evanseck, J. D. J. Am. Chem. Soc. 1999, 121, 6444-6454.

20. "Single Molecule Detection in Liquids" Rajamani, R.; Evanseck, J. D. in Applications of Optical Engineering to the Study of Cellular Pathology 1999, 2, 41-46, Research Signpost: India.

19. "All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins." MacKerell, A. D Jr.; Bashford, D.; Bellott, M.; Dunbrack, R. L.; Evanseck, J. D.; Field, M. J.; Gao, J.; Guo, H.; Ha, S.; Joseph, D.; Kuchnir, L.; Kuczera, K.; Lau, F. T. K.; Mattos, C.; Michnick, S.; Ngo, T.; Nguyen, D. T.; Prodhom, B.; Reiher, W. E.; Roux, B.; Schlenkrich, M.; Smith, J.; Stote, R.; Straub, J.; Watanabe, M.; Wiorkiewicz-Kuczera, J.; Yin, D.; Karplus, M. J. Phys. Chem. B 1998, 102, 3586-3616.

18. "Locally Accessible Conformations of Proteins: Multiple Molecular Dynamics Simulations of Crambin." Caves, L. S. D.; Evanseck, J. D.; Karplus, M. Protein Science 1998, 7, 649-666.

17. "Inclusion Complexation of Cyclobis(paraquat-p-phenylene) and Related Cyclophane Derivatives with Subsitituted Aromatics: Cooperative Non-Covalent Cavity and External Interactions." Castro, R.; Davidov, P. D.; Kumar, K. A.; Marchand, A. P.; Evanseck, J. D.; Kaifer, A. E. J. Phys. Org. Chem. 1997, 10, 369-382.

16. "Effects of Side Arm Length and Structure of Para-Substituted Phenyl Derivatives on Their Binding to the Host Cyclobis(paraquat-p-phenylene)" Castro, R.; Nixon, K. R.; Evanseck, J. D.; Kaifer, A. E. J. Org. Chem. 1996, 61, 7298-7303.

15. "Unexpected Roles of Guest Polarizability and Maximum Hardness, and Host Solvation in Supramolecular Inclusion Complexes: A Dual Theoretical and Experimental Study." Castro, R.; Berardi, M. J.; Córdova, E.; Ochoa de Olza, M.; Kaifer, A. E.; Evanseck, J. D. J. Am. Chem. Soc. 1996, 118, 10257-10268.

14. "Molecular Dynamics Simulation of a Lipid Bilayer in the Liquid-Crystalline Phase." Repasky, M. P.; Rajamani, R.; Evanseck, J. D. in Supramolecular Physical Chemistry 1996, NATO Series: Netherlands, pp. 103-113.

13. "Observation and Interpretation of Anomalous Inorganic Anion Binding with - and -Cyclodextrins in Aqueous Media." Godínez, L. A.; Schulze-Fiehn, B. G.; Patel, S.; Criss, C. M.; Evanseck, J. D.; Kaifer, A. E. Supramol. Chem. 1996, 8, 17-22.

12. "Transition Structures of Thermally Allowed Disrotatory Electrocyclizations. The Prediction of Stereoselective Substituent Effects in Six-Electron Pericyclic Reactions." Evanseck, J. D.; Thomas, B. E. IV; Spellmeyer, D. C.; Houk, K. N. J. Org. Chem. 1995, 60, 7134-7141.

11. "Quantification of Solvent Effects on the Acidities of Z and E Esters from Fluid Simulations." Evanseck, J. D.; Houk, K. N.; Briggs, J. M.; Jorgensen, W. L. J. Am. Chem. Soc. 1994, 116, 10630-10638.

10. "Transition Structures of the Electrocyclic Reactions of cis,cis,cis-Cyclooctatriene." Thomas, B. E.; Evanseck, J. D.; Houk, K. N. Isr. J. Chem. 1993, 33, 287-293.

9. "Structures and Energies of Intermediates in the Reactions of Singlet Oxygen with Organic Phosphines and Sulfides." Nahm, K.; Li, Y.; Evanseck, J. D.; Houk, K. N.; Foote, C. S. J. Am. Chem. Soc. 1993, 115, 4879-4884.

8. "Electrocyclic Reactions of 1-Substituted 1,3,5,7-Octatetraenes. An Ab Initio Molecular Orbital Study of Torquoselectivity in Eight-Electron Electrocyclizations." Thomas, B. E.; Evanseck, J. D.; Houk, K. N. J. Am. Chem. Soc. 1993, 115, 4165-4169.

7. "Simulation Analysis of Triosephosphate Isomerase: Conformation Transition and Catalysis." Karplus, M.; Evanseck, J. D.; Joseph, D.; Bash, P. A.; Field, M. J. Faraday Discuss. 1992, 93, 239-248.

6. "Transition Structures of Hydrocarbon Pericyclic Reactions." Houk, K. N.; Li, Y.; Evanseck, J. D. Angew. Chem. Int. Ed. Engl. 1992, 31, 682-708.

5. "Theoretical Predictions of Activation Energies for 1,2-Hydrogen Shifts in Singlet Carbenes." Evanseck, J. D.; Houk, K. N. J. Phys. Chem. 1990, 94, 5518-5523.

4. "Theoretical Investigation of Intramolecular Singlet Carbene 1,4- and 1,2-Cycloadditions." Evanseck J. D.; Mareda, J.; Houk, K. N. J. Am. Chem. Soc. 1990, 112, 73-80.

3. "Solvent Effects in Molecular Recognition." Smithrud, D. B.; Sanford, E. M.; Chao, I.; Ferguson, S. B.; Carcanague, D. R.; Evanseck, J. D.; Houk, K. N.; Diederich, F. N. Pure Appl. Chem. 1990, 62, 2227-2236.

2. "Stereochemistry of Hydrogen 1,2-Shifts in Singlet Alkylcarbenes: A Quantitative Theoretical Assessment of Ground-State Orbital Alignment and Torsional and Steric Effects." Evanseck, J. D.; Houk, K. N. J. Am. Chem. Soc. 1990, 112, 9148-9156.

1. "Ab Initio Study of the SN2 Reactions of OH- and OOH- with CH3Cl." Evanseck, J. D.; Blake, J. F.; Jorgensen, W. L. J. Am. Chem. Soc. 1987, 109, 2349-2353.