Ess, D. H. Wheeler, S. E. Iafe, R. G. Xu, L. Celebi-Olcum, N. Houk, K. N. , Bifurcations on potential energy surfaces of organic reactions, Angew Chem Int Ed Engl, 2008, 47 ( 40), 7592-601.
Houk, K. N. Cheong, P. H. , Computational prediction of small-molecule catalysts, Nature, 2008, 455 ( 7211), 309-13.
Krenske, E. H. Houk, K. N. Arndtsen, B. A. St Cyr, D. J. , Cyclic 1,3-dipoles or acyclic phosphonium ylides? Electronic characterization of "Montrealones", J Am Chem Soc, 2008, 130 ( 31), 10052-3.
Lin Jiang, Eric A. Althoff, Fernando R. Clemente, Lindsey Doyle, Daniela R��thlisberger, Alexandre Zanghellini, Jasmine L. Gallaher, Jamie L. Betker, Fujie Tanaka, Carlos F. Barbas, III, Donald Hilvert, Kendall N. Houk, Barry L. Stoddard, David Baker, De Novo Computational Design of Retro-Aldol Enzymes, Science, 2008, 319 (5868), 1387-1391.
Celebi-Olcum, N. Ess, D. H. Aviyente, V. Houk, K. N. , Effect of Lewis acid catalysts on Diels-Alder and hetero-Diels-Alder cycloadditions sharing a common transition state, J Org Chem, 2008, 73 ( 19), 7472-80.
Gunaydin, H. Barabash, S. V. Houk, K. N. Ozolins, V. , First-principles theory of hydrogen diffusion in aluminum, Phys Rev Lett, 2008, 101 ( 7), 075901.
Iafe, R. G. Houk, K. N. , Intramolecular hetero-Diels-Alder reactions of imine and iminium dienophiles: quantum mechanical exploration of mechanisms and stereoselectivities, J Org Chem, 2008, 73 ( 7), 2679-86.
Gunaydin, H. Houk, K. N. , Molecular dynamics prediction of the mechanism of ester hydrolysis in water, J Am Chem Soc, 2008, 130 ( 46), 15232-3.
Gunaydin, H. Houk, K. N. , Molecular dynamics simulation of the HOONO decomposition and the HO*/NO2* caged radical pair in water, J Am Chem Soc, 2008, 130 ( 31), 10036-7.
Anderson, C. D. Dudding, T. Gordillo, R. Houk, K. N. , Origin of enantioselection in Hetero-Diels-Alder reactions catalyzed by naphthyl-TADDOL, Org Lett, 2008, 10 ( 13), 2749-52.
Um, J. M. Houk, K. N. Phillips, A. J. , Origin of stereoselectivity in the reduction of a planar oxacarbenium, Org Lett, 2008, 10 ( 17), 3769-72.
Pieniazek, S. N. Clemente, F. R. Houk, K. N. , Sources of error in DFT computations of C-C bond formation thermochemistries: pi-->sigma transformations and error cancellation by DFT methods, Angew Chem Int Ed Engl, 2008, 47 ( 40), 7746-9.
Smith, A. J. Muller, R. Toscano, M. D. Kast, P. Hellinga, H. W. Hilvert, D. Houk, K. N. , Structural reorganization and preorganization in enzyme active sites: comparisons of experimental and theoretically ideal active site geometries in the multistep serine esterase reaction cycle, J Am Chem Soc, 2008, 130 ( 46), 15361-73.
Liu, P. Cheong, P. H. Yu, Z. X. Wender, P. A. Houk, K. N. , Substituent effects, reactant preorganization, and ligand exchange control the reactivity in Rh(I)-catalyzed (5+2) cycloadditions between vinylcyclopropanes and alkynes, Angew Chem Int Ed Engl, 2008, 47 ( 21), 3939-41.
Luft, J. A. Winkler, T. Kessabi, F. M. Houk, K. N. , Substituent effects on the rearrangements of cyclohexyl to cyclopentyl radicals involving avermectin-related radicals, J Org Chem, 2008, 73 ( 21), 8175-81.
Wheeler, S. E. Houk, K. N. , Substituent effects in the benzene dimer are due to direct interactions of the substituents with the unsubstituted benzene, J Am Chem Soc, 2008, 130 ( 33), 10854-5.
Jones, G. O. Li, X. Hayden, A. E. Houk, K. N. Danishefsky, S. J. , The coupling of isonitriles and carboxylic acids occurring by sequential concerted rearrangement mechanisms, Org Lett, 2008, 10 ( 18), 4093-6.
Ess, D. H. Houk, K. N. , Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models, J Am Chem Soc, 2008, 130 ( 31), 10187-98.
Wheeler, S. E. Ess, D. H. Houk, K. N. , Thinking out of the black box: accurate barrier heights of 1,3-dipolar cycloadditions of ozone with acetylene and ethylene, J Phys Chem A, 2008, 112 ( 8), 1798-807.
Ess, D. H. Hayden, A. E. Klarner, F. G. Houk, K. N. , Transition states for the dimerization of 1,3-cyclohexadiene: a DFT, CASPT2, and CBS-QB3 quantum mechanical investigation, J Org Chem, 2008, 73 ( 19), 7586-92.
Ess, D. H. Jones, G. O. Houk, K. N. , Transition states of strain-promoted metal-free click chemistry: 1,3-dipolar cycloadditions of phenyl azide and cyclooctynes, Org Lett, 2008, 10 ( 8), 1633-6.
Gunaydin, H. Houk, K. N. Ozolins, V. , Vacancy-mediated dehydrogenation of sodium alanate, Proc Natl Acad Sci U S A, 2008, 105 ( 10), 3673-7.
Hakan Gunaydin*, Kendall N. Houk*,, and Vidvuds Ozolins, Vacancy-mediated dehydrogenation of sodium alanate, PNAS, 2008.
Houk, K. N. Jabbari, A. Hall, H. K., Jr. Aleman, C. , Why delta-valerolactone polymerizes and gamma-butyrolactone does not, J Org Chem, 2008, 73 ( 7), 2674-8.
Wan, S. Gunaydin, H. Houk, K. N. Floreancig, P. E. , An experimental and computational approach to defining structure/reactivity relationships for intramolecular addition reactions to bicyclic epoxonium ions, J Am Chem Soc, 2007, 129 ( 25), 7915-23.
Gunaydin H, Acevedo O, Jorgensen WL, Houk KN , Computation of accurate activation barriers for methyl-transfer reactions of sulfonium and ammonium salts in aqueous solution, Journal of Chemical Theory and Computation, 2007, 3 (3), 1028-1035.
Min SJ, Jones GO, Houk KN, Danishefsky SJ, Creating quaternary centers with high exo stereoselectivity using activated alpha-alkynyl dienophiles , Journal of the American Chemical Society, 2007, 129 (33), 10078-.
Ess DH, Houk KN, Distortion/Interaction energy control of 1,3-dipolar cycloaddition reactivity, Journal of the American Chemical Society, 2007, 129 (35), 10646.
Ess, D. H. Houk, K. N. , Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity, J Am Chem Soc, 2007, 129 ( 35), 10646-7.
Mingji Dai, David Sarlah, Maolin Yu, Samuel J. Danishefsky, Gavin O. Jones, and K. N. Houk, Highly Selective Diels-Alder Reactions of Directly Connected Enyne Dienophiles, J. Am. Chem. Soc., 2007, 129, 645-657.
Dechancie, J. Clemente, F. R. Smith, A. J. Gunaydin, H. Zhao, Y. L. Zhang, X. Houk, K. N. , How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design, Protein Sci, 2007, 16 ( 9), 1851-66.
Ruth Gordillo, Travis Dudding, Christopher D. Anderson, and K. N. Houk, Hydrogen Bonding Catalysis Operates by Charge Stabilization in Highly Polar Diels-Alder Reactions, Org. Lett., 2007, 9, 501-503.
Gordillo, R. Dudding, T. Anderson, C. D. Houk, K. N. , Hydrogen bonding catalysis operates by charge stabilization in highly polar Diels-Alder reactions, Org Lett, 2007, 9 ( 3), 501-3.
Peter D. Jarowski, K. N. Houk, and Miguel Garcia-Garibay, Importance of Correlated Motions on the Low Barrier Rotational Potentials of Crystalline Molecular Gyroscopes, J. Am. Chem. Soc., 2007, 129, 3110-3117.
Jarowski, P. D. Houk, K. N. Garcia-Garibay, M. A. , Importance of correlated motions on the low barrier rotational potentials of crystalline molecular gyroscopes, J Am Chem Soc, 2007, 129 ( 11), 3110-7.
Celebi-Olcum, N. Ess, D. H. Aviyente, V. Houk, K. N. , Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states, J Am Chem Soc, 2007, 129 ( 15), 4528-9.
Celebi-Olcum N, Ess DH, Aviyente V, Houk KN, Lewis acid catalysis alters the shapes and products of bis-pericyclic Diels-Alder transition states, Journal of the American Chemical Society, 2007, 129 (15), 4528.
Michael Winkler and K. N. Houk, Nitrogen-Rich Oligoacenes: Candidates for n-Channel Orgnic Semiconductors, J. Am. Chem. Soc., 2007, 129, 1805-1815.
Northrop, B. H. Norton, J. E. Houk, K. N. , On the mechanism of peripentacene formation from pentacene: computational studies of a prototype for graphene formation from smaller acenes, J Am Chem Soc, 2007, 129 ( 20), 6536-46.
Legault, C. Y. Garcia, Y. Merlic, C. A. Houk, K. N. , Origin of regioselectivity in palladium-catalyzed cross-coupling reactions of polyhalogenated heterocycles, J Am Chem Soc, 2007, 129 ( 42), 12664-5.
Stanton, C. L. Kuo, I. F. Mundy, C. J. Laino, T. Houk, K. N. , QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis, J Phys Chem B, 2007, 111 ( 43), 12573-81.
Wu HP, Ess DH, Lanza S, Weakley TJR, Houk KN, Baldridge KK, Haley MM, Rearrangement of iridabenzvalenes to iridabenzenes and/or eta(5)-cyclopentadienyliridium(I) complexes: Experimental and computational analysis of the influence of silyl ring substituents and phosphine ligands , Organometallics, 2007, 26 (16), 3957-3968.
Adaligil E (Adaligil, Emel), Davis BD (Davis, Barry D.), Hilmey DG (Hilmey, David G.), Shen Y (Shen, Young), Spruell JM (Spruell, Jason M.), Brodbelt JS (Brodbelt, Jennifer S.), Houk KN (Houk, K. N.), Paquette LA (Paquette, Leo A.) , Synthesis of, and structural assignments to the stereoisomers of bis (2,2 ')- and tris (2,2 ',2 '')-tetrahydrofurans: Conformational features and ionic binding capacities of these gateway polycyclic networks, Journal of Organic Chemistry, 2007, 72 (16), 6215-6223.
Adaligil, E. Davis, B. D. Hilmey, D. G. Shen, Y. Spruell, J. M. Brodbelt, J. S. Houk, K. N. Paquette, L. A. , Synthesis of, and structural assignments to the stereoisomers of bis (2,2')- and tris (2,2',2")-tetrahydrofurans: conformational features and ionic binding capacities of these gateway polycyclic networks, J Org Chem, 2007, 72 ( 16), 6215-23.
Koziol L, Winkler M, Houk KN, Venkataramani S, Sander W, Krylov AI , The 1,2,3-tridehydrobenzene triradical: B-2 or not B-2? the answer is (2)A! , Journal of Physical Chemistry A, 2007, 111 (23), 5071-5080.
Chaitanya S. Wannere, Ankan Paul, Rainer Herges, K. N. Houk, Henry F. Schaeffer III, Paul von Rague Schleyer, The Existence of Secondary Orbital Interactions, J. Comp. Chem., 2007, 28, 344-361.
DeChancie, J. Houk, K. N. , The origins of femtomolar protein-ligand binding: hydrogen-bond cooperativity and desolvation energetics in the biotin-(strept)avidin binding site, J Am Chem Soc, 2007, 129 ( 17), 5419-29.
Natarajan, A. Tsai, C. K. Khan, S. I. McCarren, P. Houk, K. N. Garcia-Garibay, M. A. , The photoarrangement of alpha-santonin is a single-crystal-to-single-crystal reaction: a long kept secret in solid-state organic chemistry revealed, J Am Chem Soc, 2007, 129 ( 32), 9846-7.
Natarajan A, Tsai CK, Khan SI, McCarren P, Houk KN, Garcia-Garibay MA, The photoarrangement of alpha-santonin is a single-crystal-to-single-crystal reaction: A long kept secret in solid-state organic chemistry revealed, Journal of the American Chemical Society, 2007, 129 (32), 9846+.
Moss RA, Tian JZ, Sauers RR, Ess DH, Houk KN, Krogh-Jespersen K , The synthesis of dichlorodiazirine and the generation of dichlorocarbene: Spectroscopy and structure of dichlorocarbene ylides, Journal of the American Chemical Society, 2007, 129 (16), 5167-5174.
Jennifer A. R. Luft, Kieche Meleson, and K. N. Houk, Transition Structures of Diastereoselective 1,3-Dipolar Cycloadditions of Nitrile Oxides to Chiral Homoallylic Alcohols, Org. Lett., 2007, 9, 555-558.
Luft, J. A. Meleson, K. Houk, K. N. , Transition structures of diastereoselective 1,3-dipolar cycloadditions of nitrile oxides to chiral homoallylic alcohols, Org Lett, 2007, 9 ( 4), 555-8.
Branden Brough, Brian H. Northrop, Jacob J. Schmidt, Hsian-Rong Tseng, Kendall N. Houk, J. Fraser Stoddart, and Chih-Ming Ho, "Evaluation of Synthetic Linear Motor-Molecule Actuation Energetics", PNAS, 2006, 103 (23), 8583-8588.
Shih-Ching Chuang, Fernando R. Clemente, Saeed I. Khan, K. N. Houk, and Yves Rubin, Approaches to Open Fullerenes: A 1,2,3,4,5,6-Hexaadduct of C60,, Org. Lett., 2006, 8, 4525-4528.
Chuang, S. C. Clemente, F. R. Khan, S. I. Houk, K. N. Rubin, Y. , Approaches to open fullerenes: a 1,2,3,4,5,6-hexaadduct of C60, Org Lett, 2006, 8 ( 20), 4525-8.
Jarowski, P. D. Diederich, F. Houk, K. N. , Butatrienes as extended alkenes: barriers to internal rotation and substitution effects on the stabilities of the ground states and transition states, J Phys Chem A, 2006, 110 ( 22), 7237-46.
P. D. Jarowski, F. Diederich, and K. N. Houk, Butatrienes as Extended Alkenes: Barriers to Internal Rotation and Substitution Effects on the Stabilities of the Ground States and Transition States, J. Phys. Chem. A, 2006, 110, 7237-7246.
Daniel H. Ess, Gavin O. Jones, and K. N. Houk, Conceptual, Qualitative, and Quantitative Theories of 1,3-Dipolar and Diels-Alder Cycloadditions Used in Synthesis, Adv. Synth. Catal., 2006, 348, 2337-2361.
Jones, G. O. Guner, V. A. Houk, K. N. , Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: the performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects, J Phys Chem A, 2006, 110 ( 4), 1216-24.
Jones, G. O. Guner, V. A. Houk, K. N., Diels-Alder reactions of cyclopentadiene and 9,10-dimethylanthracene with cyanoalkenes: the performance of density functional theory and Hartree-Fock calculations for the prediction of substituent effects, J Phys Chem A Mol Spectrosc Kinet Environ Gen Theory, 2006, 110 (4), 1216-24.
Mitsumori, S. Zhang, H. Ha-Yeon Cheong, P. Houk, K. N. Tanaka, F. Barbas, C. F., 3rd , Direct asymmetric anti-Mannich-type reactions catalyzed by a designed amino acid, J Am Chem Soc, 2006, 128 (4), 1040-1.
Doubleday, C. Suhrada, C. P. Houk, K. N., Dynamics of the degenerate rearrangement of bicyclo[3.1.0]hex-2-ene, J Am Chem Soc, 2006, 128 (1), 90-4.
Yoshimitsu Itoh, K. N. Houk, and Koichi Mikami, Experimental and Theoretical Studies on Radical Trifluoromethylation of Titanium Ate and Lithium Enolates, J. Org. Chem., 2006, 71, 8918-8925.
Pryor, W. A. Houk, K. N. Foote, C. S. Fukuto, J. M. Ignarro, L. J. Squadrito, G. L. Davies, K. J. , Free Radical Biology and Medicine: It's a Gas, Man!, Am J Physiol Regul Integr Comp Physiol, 2006.
Joseph E. Norton and K. N. Houk, H/Vinyl Conical Intersections of Hexatrienes Related to the Hula-Twist Photoisomerization, Mol. Phys., 2006, 104, 993-1008.
Albert Padwa, Kenneth R. Crawford, Christopher S. Straub, Susan N. Pieniazek, and K. N. Houk, Halo Substituent Effects on Intramolecular Cycloadditions Involving Furanyl Amides, J. Org. Chem, 2006, 71, 5432-5439.
Arash Jabbari and K. N. Houk, Hetero-Cope Rearrangements of Nitrosobutenes. DFT Studies of Thermal and Acid-Catalyzed Reactions, Org. Lett., 2006, 8, 5975-5978.
Jabbari, A. Houk, K. N. , Hetero-cope rearrangements of nitrosobutenes. DFT studies of thermal and acid-catalyzed reactions, Org Lett, 2006, 8 ( 26), 5975-8.
Joseph E. Norton, Alejandro L. Briseno, Fred Wudl, and K. N. Houk, Lone-Pair Orbital Interactions in Polythiaadamantanes, J. Phys. Chem. A, 2006, 110, 9887-9899.
Norton, J. E. Briseno, A. L. Wudl, F. Houk, K. N. , Lone-pair orbital interactions in polythiaadamantanes, J Phys Chem A, 2006, 110 ( 32), 9887-99.
Northrop, B. H. O'Malley, D. P. Zografos, A. L. Baran, P. S. Houk, K. N. , Mechanism of the vinylcyclobutane rearrangement of sceptrin to ageliferin and nagelamide E, Angew Chem Int Ed Engl, 2006, 45 ( 25), 4126-30.
Dutton, A. S. Suhrada, C. P. Miranda, K. M. Wink, D. A. Fukuto, J. M. Houk, K. N. , Mechanism of pH-dependent decomposition of monoalkylamine diazeniumdiolates to form HNO and NO, deduced from the model compound methylamine diazeniumdiolate, density functional theory, and CBS-QB3 calculations, Inorg Chem, 2006, 45 ( 6), 2448-56.
Dutton, A. S. Suhrada, C. P. Miranda, K. M. Wink, D. A. Fukuto, J. M. Houk, K. N. , Mechanism of pH-dependent decomposition of monoalkylamine diazeniumdiolates to form HNO and NO, deduced from the model compound methylamine diazeniumdiolate, density functional theory, and CBS-QB3 calculations, Inorg Chem, 2006, 45 (6), 2448-56.
Brian H. Northrop, Daniel P. O'Malley, Alexandros L. Zografos, Phil S. Baran, and K. N. Houk, Mechanism of the Vinylcyclobutane Rearrangement of Sceptrin to Ageliferin and Nagelamide E, Angew. Chem. Int. Ed., 2006, 45, 4126-4130.
Jennifer A. R. Luft, Zhi-Xiang Yu, David L. Hughes, Guy C. Lloyd-Jones, Shane W. Krska, and Kendall N. Houk, On the Stability of the pi-Allyl Intermediate in Molybdenum-Catalyzed Asymmetric Alkylations, Tetrahedron: Asymmetry, 2006, 17, 716-724.
Amy E. Hayden, Hao Xu, K. C. Nicolaou, and K. N. Houk, Origins of Selectivity in Pericyclic Reaction Cascades for the Synthesis of Gambogin and Lateriflorone, Org. Lett., 2006, 8, 2989-2992.
Hayden, A. E. Xu, H. Nicolaou, K. C. Houk, K. N. , Origins of selectivity in pericyclic reaction cascades for the synthesis of gambogin and lateriflorone, Org Lett, 2006, 8 ( 14), 2989-92.
Gordillo, R. Houk, K. N. , Origins of stereoselectivity in Diels-Alder cycloadditions catalyzed by chiral imidazolidinones, J Am Chem Soc, 2006, 128 ( 11), 3543-53.
Gordillo, R. Houk, K. N. , Origins of stereoselectivity in Diels-Alder cycloadditions catalyzed by chiral imidazolidinones, J Am Chem Soc, 2006, 128 (11), 3543-53.
Suzanne E. Paulson, De-Ling Liu, Grazyna E. Orzechowska, Luis M. Campos, and K. N. Houk, Photolysis of Heptanal, J. Org. Chem., 2006, 71, 6403-6408.
Cheong, P. H. Zhang, H. Thayumanavan, R. Tanaka, F. Houk, K. N. Barbas, C. F., 3rd , Pipecolic acid-catalyzed direct asymmetric mannich reactions, Org Lett, 2006, 8 ( 5), 811-4.
Cheong, P. H. Zhang, H. Thayumanavan, R. Tanaka, F. Houk, K. N. Barbas, C. F., 3rd , Pipecolic acid-catalyzed direct asymmetric mannich reactions, Org Lett, 2006, 8 (5), 811-4.
Naveen Gandra, Aaron T. Frank, Onica Le Gendre, Nahed Sawwan, David Aebisher, Joel F. Liebman, K. N. Houk, Alexander Greer, and Ruomei Gao, Possible Singlet Oxygen Generation from the Photolysis of Indigo Dyes in Methanol, DMSO, Water, and Ionic Liquid, 1-butyl-3-methylimidazolium Tetrafluoroborate, Tetrahedron, 2006, 62, 10771-10776.
Nicola Edwards, Roger Helgeson, Yi-Lei Zhao, and K. N. Houk, Pyridine-Based Cavitands for Acid and Carboxylate Recognition, Mol. Cryst. Liq. Cryst, 2006, 456, 175-192.
Michelle Lee, Peter Lloyd, Xiyun Zhang, Julie M. Schallhorn, Keiki Sugimoto, Andrew G. Leach, Guillermo Sapiro, and K. N. Houk, Shapes of Antibody Binding Sites: Qualitative and Quantitative Analyses Based on a Geomorphic Classification Scheme, J. Org. Chem., 2006, 71, 5082-5092.
Lee, M. Lloyd, P. Zhang, X. Schallhorn, J. M. Sugimoto, K. Leach, A. G. Sapiro, G. Houk, K. N. , Shapes of antibody binding sites: qualitative and quantitative analyses based on a geomorphic classification scheme, J Org Chem, 2006, 71 ( 14), 5082-92.
Iafe, R. G. Houk, K. N. , Stereoselectivity control by torsional steering in an intramolecular Diels-Alder reaction of vinyl oxocarbenium ions, Org Lett, 2006, 8 ( 16), 3469-72.
Robert G. Iafe and K. N. Houk, Stereoselectivity Control by Torsional Steering in an Intramolecular Diels-Alder Reaction of Vinyl Oxocarbenium Ions, Org. Lett., 2006, 8, 3469-3472.
Pieniazek, S. N. Houk, K. N. , The origin of the halogen effect on reactivity and reversibility of Diels-Alder cycloadditions involving furan, Angew Chem Int Ed Engl, 2006, 45 (9), 1442-5.
Pieniazek, S. N. Houk, K. N. , The origin of the halogen effect on reactivity and reversibility of Diels-Alder cycloadditions involving furan, Angew Chem Int Ed Engl, 2006, 45 ( 9), 1442-5.
Yi-Lei Zhao, Christopher P. Suhrada, Michael E. Jung, and K. N. Houk, Theoretical Investigation of the Stereoselective Stepwise Cope Rearrangement of a 3-Vinylmethylenecyclobutane, J. Am. Chem. Soc., 2006, 128, 11106-11113.
Joseph E. Norton, Leif P. Olson, and K. N. Houk, Theoretical Studies of Quantum Amplified Isomerizations for Imaging Systems Involving Hexamethyl Dewar Benzene and Related Systems, J. Am. Chem. Soc., 2006, 128, 7835-7845.
Zhao, Y. L. Suhrada, C. P. Jung, M. E. Houk, K. N. , Theoretical investigation of the stereoselective stepwise cope rearrangement of a 3-vinylmethylenecyclobutane, J Am Chem Soc, 2006, 128 ( 34), 11106-13.
Norton, J. E. Olson, L. P. Houk, K. N. , Theoretical studies of quantum amplified isomerizations for imaging systems involving hexamethyl Dewar benzene and related systems, J Am Chem Soc, 2006, 128 ( 24), 7835-45.
Zhao, Y. L. Houk, K. N. , Thionitroxides, RSNHO*: the structure of the SNO moiety in "S-Nitrosohemoglobin", a possible NO reservoir and transporter, J Am Chem Soc, 2006, 128 ( 5), 1422-3.
Zhao, Y. L. Houk, K. N., Thionitroxides, RSNHO*: the structure of the SNO moiety in "S-Nitrosohemoglobin", a possible NO reservoir and transporter, J Am Chem Soc, 2006, 128 (5), 1422-3.
Cheong, P. H. Yun, H. Danishefsky, S. J. Houk, K. N. , Torsional Steering Controls the Stereoselectivity of Epoxidation in the Guanacastepene A Synthesis, Org Lett, 2006, 8 (8), 1513-1516.
Cheong, P. H. Yun, H. Danishefsky, S. J. Houk, K. N. , Torsional steering controls the stereoselectivity of epoxidation in the guanacastepene a synthesis, Org Lett, 2006, 8 ( 8), 1513-6.
Arash Jabbari, Erik J. Sorensen, and K. N. Houk, Transition States of the Retro-Ene Reactions of Allylic Diazenes, Org. Lett., 2006, 8, 3105-3107.
Jabbari, A. Sorensen, E. J. Houk, K. N. , Transition states of the retro-ene reactions of allylic diazenes, Org Lett, 2006, 8 ( 14), 3105-7.
Northrop, B. H. Houk, K. N. , Vinylcyclobutane-cyclohexene rearrangement: theoretical exploration of mechanism and relationship to the Diels-Alder potential surface, J Org Chem, 2006, 71 ( 1), 3-13.
Northrop, B. H. Houk, K. N. , Vinylcyclobutane-cyclohexene rearrangement: theoretical exploration of mechanism and relationship to the Diels-Alder potential surface, J Org Chem, 2006, 71 (1), 3-13.
Joseph E. Norton, Brian H. Northrop, Colin Nuckolls, and K. N. Houk, Why 6-Methylpentacene Deconjugates but Avoids the Thermally Allowed Unimolecular Mechanism, Org. Lett., 2006, 8, 4915-4918.
Norton, J. E. Northrop, B. H. Nuckolls, C. Houk, K. N. , Why 6-methylpentacene deconjugates but avoids the thermally allowed unimolecular mechanism, Org Lett, 2006, 8 ( 21), 4915-8.
Zhang, X. Houk, K. N. , Acid/base catalysis by pure water: the aldol reaction, J Org Chem, 2005, 70 ( 24), 9712-6.
Gavin O. Jones, Daniel H. Ess, and Kendall N. Houk, Activation Energies and Reaction Energetics for 1,3-Dipolar Cycloadditions of Hydrazoic Acid with C-C and C-N Multiple Bonds from High-Accuracy and Density Functional Quantum Mechanical Calculations, Helvetica Chimica Acta, 2005, 7, 1702-1710.
Daniel H. Ess and K. N. Houk, Activation Energies of Pericyclic Reactions: Performance of DFT, MP2, and CBS-QB3 Methods for the Prediction of Activation Barriers and Reaction Energetics of 1,3-Dipolar Cycloadditions, and Revised Activation Enthalpies for a Standard Set of Hydrocarbon Pericyclic Reactions, J. Phys. Chem. A., 2005, 109, 9542-9553.
Ess, D. H. Houk, K. N. , Activation energies of pericyclic reactions: performance of DFT, MP2, and CBS-QB3 methods for the prediction of activation barriers and reaction energetics of 1,3-dipolar cycloadditions, and revised activation enthalpies for a standard set of hydrocarbon pericyclic reactions, J Phys Chem A, 2005, 109 ( 42), 9542-53.
Yu Takano and K. N. Houk, Benchmarking the Conductor-like Polarizable Continuum Model (CPCM) for Aqueous Solvation Free Energies of Neutral and Ionic Organic Molecules, J. Chem. Theory & Comp., 2005, 1, 70-77.
Miranda, K. M. Katori, T. Torres de Holding, C. L. Thomas, L. Ridnour, L. A. McLendon, W. J. Cologna, S. M. Dutton, A. S. Champion, H. C. Mancardi, D. Tocchetti, C. G. Saavedra, J. E. Keefer, L. K. Houk, K. N. Fukuto, J. M. Kass, D. A. Paolocci, N. Wink, D. A. , Comparison of the NO and HNO donating properties of diazeniumdiolates: primary amine adducts release HNO in Vivo, J Med Chem, 2005, 48 (26), 8220-8.
Liu, Y. Vignon, S. A. Zhang, X. Houk, K. N. Stoddart, J. F. , Conformational diastereoisomerism in a chiral pretzelane, Chem Commun (Camb), 2005 (31), 3927-9.
Palmer, L. C. Zhao, Y. L. Houk, K. N. Rebek, J., Jr. , Diastereoselection of chiral acids in a cylindrical capsule, Chem Commun (Camb), 2005 (29), 3667-9.
Khuong, K. S. Beaudry, C. M. Trauner, D. Houk, K. N. , Dienophile twisting and substituent effects influence reaction rates of intramolecular Diels-Alder cycloadditions: a DFT study, J Am Chem Soc, 2005, 127 ( 11), 3688-9.
Liu, Y. Vignon, S. A. Zhang, X. Bonvallet, P. A. Khan, S. I. Houk, K. N. Stoddart, J. F. , Dynamic chirality in donor-acceptor pretzelanes, J Org Chem, 2005, 70 (23), 9334-44.
Suhrada, C. P. Selcuki, C. Nendel, M. Cannizzaro, C. Houk, K. N. Rissing, P. J. Baumann, D. Hasselmann, D. , Dynamic effects on [3,3] and [1,3] shifts of 6-methylenebicyclo[3.2.0]hept-2-ene, Angew Chem Int Ed Engl, 2005, 44 ( 23), 3548-52.
Norton, J. E. Houk, K. N. , Electronic structures and properties of twisted polyacenes, J Am Chem Soc, 2005, 127 ( 12), 4162-3.
Miranda, K. M. Dutton, A. S. Ridnour, L. A. Foreman, C. A. Ford, E. Paolocci, N. Katori, T. Tocchetti, C. G. Mancardi, D. Thomas, D. D. Espey, M. G. Houk, K. N. Fukuto, J. M. Wink, D. A. , Mechanism of aerobic decomposition of Angeli's salt (sodium trioxodinitrate) at physiological pH, J Am Chem Soc, 2005, 127 (2), 722-31.
Yi-Lei Zhao, Walter H. Jones, Frederic Monnat, Fred Wudl, and K. N. Houk, Mechanisms of Thermal Decomposition of Polysulfones: A DFT and CBS-QB3 Study, Macromolecules, 2005, 38, 10279-10285.
Ozturk, C. Aviyente, V. Houk, K. N. , Modeling the stereoselectivity of the Johnson-Claisen rearrangements in the Danishefsky synthesis of gelsemine, J Org Chem, 2005, 70 (18), 7028-34.
Zhao, Y. L. McCarren, P. R. Houk, K. N. Choi, B. Y. Toone, E. J. , Nitrosonium-catalyzed decomposition of s-nitrosothiols in solution: a theoretical and experimental study, J Am Chem Soc, 2005, 127 ( 31), 10917-24.
Saphier, S. Hu, Y. Sinha, S. C. Houk, K. N. Keinan, E. , Origin of selectivity in the antibody 20F10-catalyzed Yang cyclization, J Am Chem Soc, 2005, 127 (1), 132-45.
Paul Ha-Yeon Cheong and K. N. Houk, Origins and Predictions of Stereoselectivity in Intramolecular Aldol Reactions Catalyzed by Proline Derivatives, Synthesis, 2005, 9, 1533-1537.
Zhang, X. Houk, K. N. Leighton, J. L. , Origins of stereoselectivity in strain-release allylations, Angew Chem Int Ed Engl, 2005, 44 ( 6), 938-41.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , Quantum mechanical determinations of reaction mechanisms, acid base, and redox properties of nitrogen oxides and their donors, Methods Enzymol, 2005, 396 (number), 26-44.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , Quantum mechanical determinations of reaction mechanisms, acid base, and redox properties of nitrogen oxides and their donors, Methods Enzymol, 2005, 396, 26-44.
Campos, L. M. Warrier, M. V. Peterfy, K. Houk, K. N. Garcia-Garibay, M. A. , Secondary alpha isotope effects on deuterium tunneling in triplet o-methylanthrones: extraordinary sensitivity to barrier width, J Am Chem Soc, 2005, 127 ( 29), 10178-9.
Jarowski, P. D. Diederich, F. Houk, K. N. , Structures and stabilities of diacetylene-expanded polyhedranes by quantum mechanics and molecular mechanics, J Org Chem, 2005, 70 ( 5), 1671-8.
Andrew G. Leach, K. N. Houk, Ian W. Davies, The Origins of Periselectivity and Substituent Effects in Electrocyclizations of o-Nitrostyrenes: A Computational Study, Synthesis, 2005, 19, 3463-3467.
Fukuto, J. M. Dutton, A. S. Houk, K. N. , The chemistry and biology of nitroxyl (HNO): a chemically unique species with novel and important biological activity, Chembiochem, 2005, 6 (4), 612-9.
Khuong, K. S. Jones, W. H. Pryor, W. A. Houk, K. N. , The mechanism of the self-initiated thermal polymerization of styrene. Theoretical solution of a classic problem, J Am Chem Soc, 2005, 127 ( 4), 1265-77.
Fukuto, J. M. Bartberger, M. D. Dutton, A. S. Paolocci, N. Wink, D. A. Houk, K. N. , The physiological chemistry and biological activity of nitroxyl (HNO): the neglected, misunderstood, and enigmatic nitrogen oxide, Chem Res Toxicol, 2005, 18 (5), 790-801.
Caramella, P. Quadrelli, P. Toma, L. Romano, S. Khuong, K. S. Northrop, B. Houk, K. N. , The three corrugated surfaces of 1,4-divinyltetramethylene diradical intermediates and their connections to 1,2-divinylcyclobutane, 4-vinylcyclohexene, 1,5-cyclooctadiene, and two butadienes, J Org Chem, 2005, 70 (8), 2994-3008.
Ruth Gordillo, Jennifer Carter, and K. N. Houk, Theoretical Explorations of Enantioselectivity Alkylation Reaction of Pyrroles and Indoles Organocatalyzed by Chiral Imidazolidinones, Adv. Synth. & Cat., 2005, 346, 1175-1185.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , Theoretical Reduction Potentials for Nitrogen Oxides from CBS-QB3 Energetics and (C)PCM Solvation Calculations, Inorg Chem, 2005, 44 (21), 7687-8.
Zhao, Y. L. Bartberger, M. D. Goto, K. Shimada, K. Kawashima, T. Houk, K. N. , Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in nitric oxide chemistry, J Am Chem Soc, 2005, 127 ( 22), 7964-5.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , Theoretical reduction potentials for nitrogen oxides from CBS-QB3 energetics and (C)PCM solvation calculations, Inorg Chem, 2005, 44 ( 11), 4024-8.
Clemente, F. R. Houk, K. N. , Theoretical studies of stereoselectivities of intramolecular aldol cyclizations catalyzed by amino acids, J Am Chem Soc, 2005, 127 ( 32), 11294-302.
Zhang, X. Houk, K. N. , Why enzymes are proficient catalysts: beyond the Pauling paradigm, Acc Chem Res, 2005, 38 ( 5), 379-85.
Zhang, X. Houk, K. N., Why enzymes are proficient catalysts: beyond the Pauling paradigm, Acc Chem Res, 2005, 38 (5), 379-85.
Black, K. A. Leach, A. G. Kalani, M. Y. Houk, K. N. , Antibody-catalyzed oxy-cope rearrangement: mechanism and origins of catalysis and stereoselectivity from DFT quantum mechanics and flexible docking, J Am Chem Soc, 2004, 126 ( 31), 9695-708.
Paul Ha-Yeon Cheong, K. N. Houk, Jayakumar S. Warrier, Stephen Hanessian, Catalysis of the Hajos - Parrish - Eder - Sauer - Wiechert Reaction by cis- and trans-4,5-Methanoprolines: Sensitivity of Proline Catalysis to Pyrrolidine Ring Conformation, Adv. Synth. & Cat., 2004, 346, 1111-1115.
Bruce N. Hietbrink, Dean J. Tantillo, Kendall N. Houk, and Craig A. Merlic, Chromium Tricarbonyl-Coordinated Carbocations, Carbocation Chemistry, 2004, George A. Olah and G. K. Surya Prakash, eds, 279-289.
Guner, V. A. Houk, K. N. Davies, I. W. , Computational studies on the electrocyclizations of 1-amino-1,3,5-hexatrienes, J Org Chem, 2004, 69 ( 23), 8024-8.
Clemente, F. R. Houk, K. N. , Computational evidence for the enamine mechanism of intramolecular aldol reactions catalyzed by proline, Angew Chem Int Ed Engl, 2004, 43 ( 43), 5765-8.
Dudding, T. Houk, K. N. , Computational predictions of stereochemistry in asymmetric thiazolium- and triazolium-catalyzed benzoin condensations, Proc Natl Acad Sci U S A, 2004, 101 ( 16), 5770-5.
Yu Takano and K. N. Houk, Conformational Preferences in the Transition States and Tetrahedral Intermediates of Transacylations. Relationships to Enzyme-Bound Conformations of Phosphonate Inhibitors of Lipases and Esterases,, J. Phys. Chem. A, 2004, 108, 11740-11751.
Khuong, T. A. Zepeda, G. Sanrame, C. N. Dang, H. Bartberger, M. D. Houk, K. N. Garcia-Garibay, M. A. , Crankshaft motion in a highly congested bis(triarylmethyl)peroxide, J Am Chem Soc, 2004, 126 ( 45), 14778-86.
Akerling, Z. R. Norton, J. E. Houk, K. N. , DFT study of pericyclic reaction cascades in the synthesis of antibiotic TAN-1085, Org Lett, 2004, 6 ( 23), 4273-5.
Davies, I. W. Marcoux, J. F. Kuethe, J. T. Lankshear, M. D. Taylor, J. D. Tsou, N. Dormer, P. G. Hughes, D. L. Houk, K. N. Guner, V. , Demonstrating the synergy of synthetic, mechanistic, and computational studies in a regioselective aniline synthesis, J Org Chem, 2004, 69 (4), 1298-308.
Raffaella D'Auria, Richard P. Turco, and K. N. Houk, Effects of Hydration on the Properties of Protonated-Water-Nitric Acid Clusters, J. Phys. Chem., 2004, 108, 3756-3765.
Zhao, Y. L. Houk, K. N. Rechavi, D. Scarso, A. Rebek, J., Jr. , Equilibrium isotope effects as a probe of nonbonding attractions, J Am Chem Soc, 2004, 126 ( 37), 11428-9.
Tantillo, D. J. Hoffmann, R. Houk, K. N. Warner, P. M. Brown, E. C. Henze, D. K. , Extended barbaralanes: sigmatropic shiftamers or sigma-polyacenes?, J Am Chem Soc, 2004, 126 (13), 4256-63.
Jarowski, P. D. Wodrich, M. D. Wannere, C. S. Schleyer, P. V. Houk, K. N. , How large is the conjugative stabilization of diynes?, J Am Chem Soc, 2004, 126 ( 46), 15036-7.
Yilei Zhao, K. N. Houk, and Leif P. Olson, Mechanisms of Peroxynitrous Acid and Methyl Peroxynitrite, ROONO (R = H, Me), Rearrangements: A Conformation-Dependent Homolytic Dissociation, J. Phys. Chem., 2004, 108, 5864-5871.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , Mechanisms of HNO and NO production from Angeli's salt: density functional and CBS-QB3 theory predictions, J Am Chem Soc, 2004, 126 ( 12), 3795-800.
Hu, Y. Houk, K. N. Kikuchi, K. Hotta, K. Hilvert, D. , Nonspecific medium effects versus specific group positioning in the antibody and albumin catalysis of the base-promoted ring-opening reactions of benzisoxazoles, J Am Chem Soc, 2004, 126 ( 26), 8197-205.
Bendikov, M. Duong, H. M. Starkey, K. Houk, K. N. Carter, E. A. Wudl, F. , Oligoacenes: theoretical prediction of open-shell singlet diradical ground states, J Am Chem Soc, 2004, 126 ( 24), 7416-7.
Yu, Z. X. Wender, P. A. Houk, K. N. , On the mechanism of [Rh(CO)2Cl]2-catalyzed intermolecular (5 + 2) reactions between vinylcyclopropanes and alkynes, J Am Chem Soc, 2004, 126 ( 30), 9154-5.
Vayner, G. Houk, K. N. Sun, Y. K. , Origins of enantioselectivity in reductions of ketones on cinchona alkaloid modified platinum, J Am Chem Soc, 2004, 126 ( 1), 199-203.
Cheong, P. H. Houk, K. N. , Origins of selectivities in proline-catalyzed alpha-aminoxylations, J Am Chem Soc, 2004, 126 ( 43), 13912-3.
Auffrant, A. Jaun, B. Jarowski, P. D. Houk, K. N. Diederich, F. , Peralkynylated buta-1,2,3-trienes: exceptionally low rotational barriers of cumulenic C=C bonds in the range of those of peptide C--N bonds, Chemistry, 2004, 10 ( 12), 2906-11.
Vayner, G. Houk, K. N. Jorgensen, W. L. Brauman, J. I. , Steric retardation of SN2 reactions in the gas phase and solution, J Am Chem Soc, 2004, 126 ( 29), 9054-8.
Jung, M. E. Min, S. J. Houk, K. N. Ess, D. , Synthesis and relative stability of 3,5-diacyl-4,5-dihydro-1H-pyrazoles prepared by dipolar cycloaddition of enones and alpha-diazoketones, J Org Chem, 2004, 69 ( 26), 9085-9.
Andrew S. Dutton, Jon M. Fukuto, and K. N. Houk, The Mechanism of NO Formation from the Decomposition of Dialkylamino Diazeniumdiolates: Density Functional Theory and CBS-QBS Predictions, Inorg. Chem., 2004, 43, 1039-1045.
Vildan A. Guner, Kelli S. Khuong, K. N. Houk, Anthony Chuma, and Peter Pulay, The Performance of the Handy/Cohen Functionals, OLYP and O3LYP, for the Computation of Hydrocarbon Pericyclic Reaction Activation Barriers, J. Phys. Chem. A., 2004, 108, 2959-2965.
Michael Prakesch, Erwan Kerouredan, Danielle Gr��e, Ren�� Gr��e, Jason DeChancie, and K. N. Houk, The Propargylic Route as Efficient Entry to Monofluoro and Gem-Difluoro Compounds: Mechanistic Considerations, J. Fluorine Chem, 2004, 15, 537-541.
Williams, A. R. Northrop, B. H. Houk, K. N. Stoddart, J. F. Williams, D. J. , The influence of constitutional isomerism and change on molecular recognition processes, Chemistry, 2004, 10 ( 21), 5406-21.
Dutton, A. S. Fukuto, J. M. Houk, K. N. , The mechanism of NO formation from the decomposition of dialkylamino diazeniumdiolates: density functional theory and CBS-QB3 predictions, Inorg Chem, 2004, 43 ( 3), 1039-45.
Davies, I. W. Guner, V. A. Houk, K. N. , Theoretical evidence for oxygenated intermediates in the reductive cyclization of nitrobenzenes, Org Lett, 2004, 6 (5), 743-6.
Leach, A. G. Houk, K. N. Reymond, J. L. , Theoretical investigation of the origins of catalysis of a retro-Diels-Alder reaction by antibody 10F11, J Org Chem, 2004, 69 (11), 3683-92.
Cannizzaro, C. E. Houk, K. N. , Theoretical study of the stereoselective additions of chiral alcohols to ketenes, J Am Chem Soc, 2004, 126 ( 35), 10992-1008.
Allemann, C. Gordillo, R. Clemente, F. R. Cheong, P. H. Houk, K. N. , Theory of asymmetric organocatalysis of Aldol and related reactions: rationalizations and predictions, Acc Chem Res, 2004, 37 ( 8), 558-69.
Allemann, C. Gordillo, R. Clemente, F. R. Cheong, P. H. Houk, K. N. , Theory of asymmetric organocatalysis of Aldol and related reactions: rationalizations and predictions, Acc Chem Res, 2004, 37 (8), 558-69.
V. Maggiotti, S. Bahmanyar, M. Reiter, M. Resmini, K. N. Houk, and V. Gouverneur, Unusual Reversal of Regioselectivity in Antibody-Mediated Aldol Additions with Unsymmetrical Methyl Ketones, Tetrahedron, 2004, 60, 619-632.
K. N. Houk, Dean J. Tantillo, Courtney Stanton, and Yunfeng Hu, What Have Theory and Crystallography Revealed About the Mechanism of Catalysis by Orotidine Monophosphate Decarboxylase?, Top. Curr. Chem., 2004, 238, 1-22.
Vildan Guner, Kelli S. Khuong, Andrew G. Leach, Patrick S. Lee, Michael D. Bartberger, and K. N. Houk, A Standard Set of Pericyclic Reactions of Hydrocarbons for the Benchmarking of Computational Methods: The Performance of ab Initio, Density Functional, CASSCF, CASPT2, and CBS-QB3 Methods for the Prediction of Activation Barriers, Reaction Energetics, and Transition State Geometries, J. Phys. Chem A., 2003, 107, 11445-11459.
Leach, A. G. Goldstein, E. Houk, K. N. , A cornucopia of cycloadducts: theoretical predictions of the mechanisms and products of the reactions of cyclopentadiene with cycloheptatriene, J Am Chem Soc, 2003, 125 ( 27), 8330-9.
Tuzun, N. S. Aviyente, V. Houk, K. N. , A theoretical study on the mechanism of the cyclopolymerization of diallyl monomers, J Org Chem, 2003, 68 (16), 6369-74.
Lee, P. S. Sakai, S. Horstermann, P. Roth, W. R. Kallel, E. A. Houk, K. N. , Altering the allowed/forbidden gap in cyclobutene electrocyclic reactions: experimental and theoretical evaluations of the effect of planarity constraints, J Am Chem Soc, 2003, 125 ( 19), 5839-48.
Houk, K. N. Leach, A. G. Kim, S. P. Zhang, X. , Binding affinities of host-guest, protein-ligand, and protein-transition-state complexes, Angew Chem Int Ed Engl, 2003, 42 ( 40), 4872-97.
Ujaque, G. Tantillo, D. J. Hu, Y. Houk, K. N. Hotta, K. Hilvert, D. , Catalysis on the coastline: theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole, J Comput Chem, 2003, 24 (1), 98-110.
Haeffner, F. Houk, K. N. Schulze, S. M. Lee, J. K. , Concerted rearrangement versus heterolytic cleavage in anionic [2,3]- and [3,3]-sigmatropic shifts. A DFT study of relationships among anion stabilities, mechanisms, and rates, J Org Chem, 2003, 68 (6), 2310-6.
Yu, Z. X. Caramella, P. Houk, K. N. , Dimerizations of nitrile oxides to furoxans are stepwise via dinitrosoalkene diradicals: a density functional theory study, J Am Chem Soc, 2003, 125 ( 50), 15420-5.
Black, K. A. Wilsey, S. Houk, K. N. , Dissociative and associative mechanisms of cope rearrangements of fluorinated 1,5-hexadienes and 2,2'-bis-methylenecyclopentanes, J Am Chem Soc, 2003, 125 (22), 6715-24.
Cannizzaro, C. E. Ashley, J. A. Janda, K. D. Houk, K. N. , Experimental determination of the absolute enantioselectivity of an antibody-catalyzed Diels-Alder reaction and theoretical explorations of the origins of stereoselectivity, J Am Chem Soc, 2003, 125 (9), 2489-506.
Yu, Z. X. Houk, K. N. , Intramolecular 1,3-dipolar ene reactions of nitrile oxides occur by stepwise 1,1-cycloaddition/retro-ene mechanisms, J Am Chem Soc, 2003, 125 ( 45), 13825-30.
Limanto, J. Khuong, K. S. Houk, K. N. Snapper, M. L. , Intramolecular cycloadditions of cyclobutadiene with dienes: experimental and computational studies of the competing (2 + 2) and (4 + 2) modes of reaction, J Am Chem Soc, 2003, 125 (52), 16310-21.
Hoang, L. Bahmanyar, S. Houk, K. N. List, B. , Kinetic and stereochemical evidence for the involvement of only one proline molecule in the transition states of proline-catalyzed intra- and intermolecular aldol reactions, J Am Chem Soc, 2003, 125 (1), 16-7.
Zhang, X. Houk, K. N. Lin, S. Danishefsky, S. J. , Mechanism of cis-enamide formation from N-(alpha-silyl)allyl amides: synthetic potential of stepwise dyotropic rearrangements, J Am Chem Soc, 2003, 125 (17), 5111-4.
Singleton, D. A. Hang, C. Szymanski, M. J. Meyer, M. P. Leach, A. G. Kuwata, K. T. Chen, J. S. Greer, A. Foote, C. S. Houk, K. N. , Mechanism of ene reactions of singlet oxygen. A two-step no-intermediate mechanism, J Am Chem Soc, 2003, 125 (5), 1319-28.
Hamilton, D. S. Zhang, X. Ding, Z. Hubatsch, I. Mannervik, B. Houk, K. N. Ganem, B. Creighton, D. J. , Mechanism of the glutathione transferase-catalyzed conversion of antitumor 2-crotonyloxymethyl-2-cycloalkenones to GSH adducts, J Am Chem Soc, 2003, 125 (49), 15049-58.
Houk, K. N. Hietbrink, B. N. Bartberger, M. D. McCarren, P. R. Choi, B. Y. Voyksner, R. D. Stamler, J. S. Toone, E. J. , Nitroxyl disulfides, novel intermediates in transnitrosation reactions, J Am Chem Soc, 2003, 125 ( 23), 6972-6.
Khuong, K. S. Houk, K. N. , One-bond, two-bond, and three-bond mechanisms in thermal deazetizations of 2,3-diazabicyclo[2.2.2]oct-2-enes, trans-azomethane, and 2,3-diazabicyclo[2.2.1]hept-2-ene, J Am Chem Soc, 2003, 125 ( 48), 14867-83.
Khaledy, M. M. Kalani, M. Y. Khuong, K. S. Houk, K. N. Aviyente, V. Neier, R. Soldermann, N. Velker, J. , Origins of boat or chair preferences in the Ireland-Claisen rearrangements of cyclohexenyl esters: a theoretical study, J Org Chem, 2003, 68 (2), 572-7.
Lee, P. S. Zhang, X. Houk, K. N. , Origins of inward torquoselectivity by silyl groups and other sigma-acceptors in electrocyclic reactions of cyclobutenes, J Am Chem Soc, 2003, 125 ( 17), 5072-9.
Bahmanyar, S. Houk, K. N. , Origins of opposite absolute stereoselectivities in proline-catalyzed direct Mannich and aldol reactions, Org Lett, 2003, 5 ( 8), 1249-51.
Cho, J. Y. Dutton, A. Miller, T. Houk, K. N. Fukuto, J. M. , Oxidation of N-hydroxyguanidines by copper(II): model systems for elucidating the physiological chemistry of the nitric oxide biosynthetic intermediate N-hydroxyl-L-arginine, Arch Biochem Biophys, 2003, 417 ( 1), 65-76.
Olson, L. P. Bartberger, M. D. Houk, K. N. , Peroxynitrate and peroxynitrite: a complete basis set investigation of similarities and differences between these NOx species, J Am Chem Soc, 2003, 125 (13), 3999-4006.
Bahmanyar, S. Houk, K. N. Martin, H. J. List, B. , Quantum mechanical predictions of the stereoselectivities of proline-catalyzed asymmetric intermolecular aldol reactions, J Am Chem Soc, 2003, 125 (9), 2475-9.
Vogel, E. Michels, M. Zander, L. Lex, J. Tuzun, N. S. Houk, K. N. , Spirodiporphyrins--as binuclear metal complexes, Angew Chem Int Ed Engl, 2003, 42 (25), 2857-62.
Prakesch, M. Gree, D. Gree, R. Carter, J. Washington, I. Houk, K. N. , Stereoselectivity of nitrile oxide cycloadditions to chiral allylic fluorides: experiment and theory, Chemistry, 2003, 9 (22), 5664-72.
Washington, I. Houk, K. N. Armstrong, A. , Strategies for the design of organic aziridination reagents and catalysts: transition structures for alkene aziridinations by NH transfer, J Org Chem, 2003, 68 ( 17), 6497-501.
Ilyas Washington, K. N. Houk, and Alan Armstrong, Strategies for the Design of Organic Aziridination Reagents and Catalysts: Transition Structures for Alkene Aziridinations by NH Transfer, J. Org. Chem., 2003, 68, 6497-6501.
Zhu, X. Heine, A. Monnat, F. Houk, K. N. Janda, K. D. Wilson, I. A. , Structural basis for antibody catalysis of a cationic cyclization reaction, J Mol Biol, 2003, 329 (1), 69-83.
Hiroshi Isobe, Yu Takano, Yasutaka Kitagawa, Takashi Kawakami, Syusuke Yamanaka, Kizashi Yamaguchi, and K. N. Houk, Systematic Comparisons between Broken-Symmetry and Symmetry-Adapted Approaches to Transition States by Chemical Indices: A Case Study of the Diels-Alder Reactions, J. Phys. Chem. A., 2003, 107, 682-694.
Leach, A. G. Houk, K. N. , The mechanism and regioselectivity of the ene reactions of nitroso compounds: a theoretical study of reactivity, regioselectivity, and kinetic isotope effects establishes a stepwise path involving polarized diradical intermediates, Org Biomol Chem, 2003, 1 ( 8), 1389-403.
Leach, A. G. Wang, R. Wohlhieter, G. E. Khan, S. I. Jung, M. E. Houk, K. N. , Theoretical elucidation of kinetic and thermodynamic control of radical addition regioselectivity, J Am Chem Soc, 2003, 125 ( 14), 4271-8.
Jung, M. E. van den Heuvel, A. Leach, A. G. Houk, K. N. , Unexpected syn hydride migration in the non-aldol aldol reaction, Org Lett, 2003, 5 ( 19), 3375-8.
Yu, Z. X. Houk, K. N. , Why trimerization? Computational elucidation of the origin of selective trimerization of ethene catalyzed by [TaCl3(CH3)2] and an agostic-assisted hydride transfer mechanism, Angew Chem Int Ed Engl, 2003, 42 ( 7), 808-11.
Wilsey, S. Houk, K. N. , "H/Vinyl" and "Alkyl/Vinyl" conical intersections leading to carbene formation from the excited states of cyclohexene and norbornene, J Am Chem Soc, 2002, 124 (37), 11182-90.
Olson, L. P. Kuwata, K. T. Bartberger, M. D. Houk, K. N. , Conformation-dependent state selectivity in O-O cleavage of ONOONO: an "inorganic cope rearrangement" helps explain the observed negative activation energy in the oxidation of nitric oxide by dioxygen, J Am Chem Soc, 2002, 124 (32), 9469-75.
Leach, A. G. Houk, K. N. , Diels-Alder and ene reactions of singlet oxygen, nitroso compounds and triazolinediones: transition states and mechanisms from contemporary theory, Chem Commun (Camb), 2002, volume ( 12), 1243-55.
Ujaque, G. Norton, J. E. Houk, K. N. , Electrostatic interactions between substituents as regioselectivity control elements in Diels-Alder cycloadditions. A DFT study of cycloadditions of 1-methoxy-4-trimethylsiloxy dienes with acrylonitrile, J Org Chem, 2002, 67 ( 21), 7179-84.
Washington, I. Houk, K. N. , Epoxidations by peracid anions in water: ambiphilic oxenoid reactivity and stereoselectivity, Org Lett, 2002, 4 ( 16), 2661-4.
H. Isobe, Y. Takano, Y. Kitagawa, T. Kawakami, S. Yamanaka, K. Yamaguchi, and K. N. Houk, Extended Hartree-Fock (EHF) Theory of Chemical Reactions VI: Hybrid DFT and Post-Hartree-Fock Approaches for Concerted and Non-Concerted Transition Structures of the Diels-Alder Reaction, Mol. Phys, 2002, 100, 717-727.
Wilsey, S. Houk, K. N. , H-vinyl conical intersections for dienes: a mechanism for the photochemical hula twists, Photochem Photobiol, 2002, 76 (6), 616-21.
Limanto, J. Tallarico, J. A. Porter, J. R. Khuong, K. S. Houk, K. N. Snapper, M. L. , Intramolecular cycloadditions of cyclobutadiene with olefins, J Am Chem Soc, 2002, 124 (49), 14748-58.
Cannizzaro, C. E. Houk, K. N. , Magnitudes and chemical consequences of R(3)N(+)-C-H...O[double bond]C hydrogen bonding, J Am Chem Soc, 2002, 124 ( 24), 7163-9.
Leach, A. G. Catak, S. Houk, K. N. , Mechanism of the forbidden [3s,5s]-sigmatropic shift: orbital symmetry influences stepwise mechanisms involving diradical intermediates, Chemistry, 2002, 8 ( 6), 1290-9.
Zhang, X. Deng, Q. Yoo, S. H. Houk, K. N. , Origins and predictions of stereoselective antibody catalysis: theoretical analysis of Diels-Alder catalysis by 39A11 and its germ-line antibody, J Org Chem, 2002, 67 ( 25), 9043-53.
Suhrada, C. P. Houk, K. N. , Potential surface for the quadruply degenerate rearrangement of bicyclo[3.1.0]hex-2-ene, J Am Chem Soc, 2002, 124 ( 30), 8796-7.
Schindele, C. Houk, K. N. Mayr, H. , Relationships between carbocation stabilities and electrophilic reactivity parameters, E: quantum mechanical studies of benzhydryl cation structures and stabilities, J Am Chem Soc, 2002, 124 (37), 11208-14.
Leach, A. G. Houk, K. N. , The ene reactions of nitroso compounds involve polarized diradical intermediates, J Am Chem Soc, 2002, 124 ( 50), 14820-1.
Ujaque, G. Lee, P. S. Houk, K. N. Hentemann, M. F. Danishefsky, S. J. , The origin of endo stereoselectivity in the hetero-Diels-Alder reactions of aldehydes with ortho-xylylenes: CH-pi, pi-pi, and steric effects on stereoselectivity, Chemistry, 2002, 8 ( 15), 3423-30.
Kim, S. P. Leach, A. G. Houk, K. N. , The origins of noncovalent catalysis of intermolecular Diels-Alder reactions by cyclodextrins, self-assembling capsules, antibodies, and RNAses, J Org Chem, 2002, 67 ( 12), 4250-60.
Bartberger, M. D. Liu, W. Ford, E. Miranda, K. M. Switzer, C. Fukuto, J. M. Farmer, P. J. Wink, D. A. Houk, K. N. , The reduction potential of nitric oxide (NO) and its importance to NO biochemistry, Proc Natl Acad Sci U S A, 2002, 99 ( 17), 10958-63.
Tuzun, N. S. Aviyente, V. Houk, K. N. , Theoretical study of factors controlling rates of cyclization of radical intermediates from diallylamine and diallylammonium monomers in radical polymerizations, J Org Chem, 2002, 67 (15), 5068-75.
Tantillo, D. J. Houk, K. N. , Transition state docking: a probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis, J Comput Chem, 2002, 23 ( 1), 84-95.
Washington, I. Houk, K. N. , CH.O Hydrogen Bonding Influences pi-Facial Stereoselective Epoxidations We are grateful to the National Institute of General Medical Sciences, National Institutes of Health (GM-36700) for financial support of this research and the National Computational Science Alliance (Illinois) for computer time and support, Angew Chem Int Ed Engl, 2001, 40 ( 23), 4485-4488.
Tantillo, D. J. Houk, K. N. , Canonical binding arrays as molecular recognition elements in the immune system: tetrahedral anions and the ester hydrolysis transition state, Chem Biol, 2001, 8 ( 6), 535-45.
Gree, D. Vallerie, L. Gree, R. Toupet, L. Washington, I. Pelicier, J. P. Villacampa, M. Perez, J. M. Houk, K. N. , Conformations of allylic fluorides and stereoselectivities of their diels-alder cycloadditions, J Org Chem, 2001, 66 ( 7), 2374-81.
Rubin, Y. Jarrosson, T. Wang, G. W. Bartberger, M. D. Houk, K. N. Schick, G. Saunders, M. Cross, R. J. , Cover Picture, Angew Chem Int Ed Engl, 2001, 40 ( 8), 1321.
Houk, K. N. Lee, J. K. Tantillo, D. J. Bahmanyar, S. Hietbrink, B. N. , Crystal structures of orotidine monophosphate decarboxylase: does the structure reveal the mechanism of nature's most proficient enzyme?, Chembiochem, 2001, 2 ( 2), 113-8.
Merlic, C. A. Hietbrink, B. N. Houk, K. N. , Donor and acceptor properties of the chromium tricarbonyl substituent in benzylic and homobenzylic anions, cations, and radicals, J Org Chem, 2001, 66 ( 20), 6738-44.
Rubin, Y. Jarrosson, T. Wang, G. W. Bartberger, M. D. Houk, K. N. Schick, G. Saunders, M. Cross, R. J. , Insertion of Helium and Molecular Hydrogen Through the Orifice of an Open Fullerene This work was supported by grants from the National Science Foundation, Angew Chem Int Ed Engl, 2001, 40 ( 8), 1543-1546.
Radkiewicz, J. L. Zipse, H. Clarke, S. Houk, K. N. , Neighboring side chain effects on asparaginyl and aspartyl degradation: an ab initio study of the relationship between peptide conformation and backbone NH acidity, J Am Chem Soc, 2001, 123 ( 15), 3499-506.
Bartberger, M. D. Fukuto, J. M. Houk, K. N. , On the acidity and reactivity of HNO in aqueous solution and biological systems, Proc Natl Acad Sci U S A, 2001, 98 ( 5), 2194-8.
Tantillo, D. J. Houk, K. N. Jung, M. E. , Origins of stereoselectivity in intramolecular Diels-Alder cycloadditions of dienes and dienophiles linked by ester and amide tethers, J Org Chem, 2001, 66 ( 6), 1938-40.
Houk, K. N. Lee, P. S. Nendel, M. , Polyacene and cyclacene geometries and electronic structures: bond equalization, vanishing band gaps, and triplet ground states contrast with polyacetylene, J Org Chem, 2001, 66 ( 16), 5517-21.
Green, N. S. Reisler, E. Houk, K. N. , Quantitative evaluation of the lengths of homobifunctional protein cross-linking reagents used as molecular rulers, Protein Sci, 2001, 10 ( 7), 1293-304.
Chen, J. Wang, R. Taussig, M. Houk, K. N. , Quantitative calculations of antibody--antigen binding: steroid--DB3 binding energies by the linear interaction energy method, J Org Chem, 2001, 66 ( 9), 3021-6.
Merlic, C. A. Miller, M. M. Hietbrink, B. N. Houk, K. N. , Reactivity of (eta(6)-arene)tricarbonylchromium complexes toward additions of anions, cations, and radicals, J Am Chem Soc, 2001, 123 ( 21), 4904-18.
Bartberger, M. D. Mannion, J. D. Powell, S. C. Stamler, J. S. Houk, K. N. Toone, E. J. , S-N dissociation energies of S-nitrosothiols: on the origins of nitrosothiol decomposition rates, J Am Chem Soc, 2001, 123 ( 36), 8868-9.
Bahmanyar, S. Houk, K. N. , The origin of stereoselectivity in proline-catalyzed intramolecular aldol reactions, J Am Chem Soc, 2001, 123 ( 51), 12911-2.
Walker, M. J. Hietbrink, B. N. Thomas, B. E. th Nakamura, K. Kallel, E. A. Houk, K. N. , Torquoselectivity induced by lone-pair conjugation in the electrocyclic reactions of 1-azapolyenes, J Org Chem, 2001, 66 ( 20), 6669-72.
Bahmanyar, S. Houk, K. N. , Transition states of amine-catalyzed aldol reactions involving enamine intermediates: theoretical studies of mechanism, reactivity, and stereoselectivity, J Am Chem Soc, 2001, 123 ( 45), 11273-83.
Leach, A. G. Houk, K. N. , Transition states and mechanisms of the hetero-Diels-Alder reactions of hyponitrous acid, nitrosoalkanes, nitrosoarenes, and nitrosocarbonyl compounds, J Org Chem, 2001, 66 ( 15), 5192-200.
Nendel, M. Sperling, D. Wiest, O. Houk, K. N. , Computational explorations of vinylcyclopropane-cyclopentene rearrangements and competing diradical stereoisomerizations, J Org Chem, 2000, 65 ( 11), 3259-68.
Behnam, S. M. Behnam, S. E. Ando, K. Green, N. S. Houk, K. N. , Stereoelectronic, torsional, and steric effects on rates of enolization of ketones, J Org Chem, 2000, 65 ( 26), 8970-8.
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