Publications

Publications Juried or Refereed Journal Articles and Book Chapters

Articles with undergraduate authors indicated by * and undergraduate names highlighted in bold.

 

49.        “Periodic Trends and Index of Boron Lewis Acidity.” Plumley, J. A.; Evanseck, J. D. J. Phys. Chem. A. 2009, in print

48.        “Merger of an Undergraduate Research Program with LSAMP and PU Institutions” Evanseck, J. D.; Gawalt, E. S.; Hussio, A.; Madura, J. D.; Nunes, S. S.; Oki, R. R.; Seybert, D. W.; Venkatraman, R. CUR Quarterly  2009, in print.

*    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 ms 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-p 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 a– and b–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.