| Year |
Citation |
Score |
| 2019 |
Kumar GA, McAllister MA. Theoretical Investigation of the Relationship between Proton NMR Chemical Shift and Hydrogen Bond Strength. The Journal of Organic Chemistry. 63: 6968-6972. PMID 11672318 DOI: 10.1021/jo980759h |
0.389 |
|
| 2019 |
Pan Y, McAllister MA. Characterization of Low-Barrier Hydrogen Bonds. 5. Microsolvation of Enol-Enolate. An ab Initio and DFT Investigation. The Journal of Organic Chemistry. 62: 8171-8176. PMID 11671927 DOI: 10.1021/jo971290d |
0.371 |
|
| 2001 |
Johnson JE, Morales NM, Gorczyca AM, Dolliver DD, McAllister MA. Mechanisms of acid-catalyzed Z/E isomerization of imines. The Journal of Organic Chemistry. 66: 7979-85. PMID 11722194 DOI: 10.1021/Jo010067K |
0.324 |
|
| 2000 |
McAllister MA, Hubbard JL, Castellani MP. Steric versus electronic control during the carbonylation of substituted thexylboranes. A semi-empirical investigation Journal of Molecular Structure-Theochem. 496: 41-65. DOI: 10.1016/S0166-1280(99)00030-5 |
0.35 |
|
| 2000 |
Pan Y, McAllister MA. Theoretical investigation of the role of hydrogen bonding during ketosteroid isomerase catalysis Journal of Molecular Structure-Theochem. 504: 29-33. DOI: 10.1016/S0166-1280(00)00352-3 |
0.404 |
|
| 1999 |
Johnson JE, Jano I, McAllister MA. Reaction of methoxide ion with the Z‐ and E‐isomers of O‐methylbenzohydroximoyl cyanide. Theoretical calculations on the conformations of the tetrahedral intermediate Journal of Physical Organic Chemistry. 12: 240-246. DOI: 10.1002/(Sici)1099-1395(199903)12:3<240::Aid-Poc123>3.0.Co;2-B |
0.409 |
|
| 1998 |
Rodríguez AM, Baldoni HA, Suvire F, Vázquez RN, Zamarbide G, Enriz RD, Farkas O, Perczel A, McAllister MA, Torday LL, Papp JG, Csizmadia IG. Characteristics of Ramachandran maps of L-alanine diamides as computed by various molecular mechanics, semiempirical and ab initio MO methods. A search for primary standard of peptide conformational stability Journal of Molecular Structure: Theochem. 455: 275-301. DOI: 10.1016/S0166-1280(98)00221-8 |
0.373 |
|
| 1998 |
Pan Y, McAllister MA. Characterization of low-barrier hydrogen bonds 4. Basis set and correlation effects: an ab initio and DFT investigation Journal of Molecular Structure-Theochem. 427: 221-227. DOI: 10.1016/S0166-1280(97)00227-3 |
0.475 |
|
| 1998 |
McAllister MA. Characterization of low-barrier hydrogen bonds 2. HF2−: a density functional and ab initio study Journal of Molecular Structure-Theochem. 427: 39-53. DOI: 10.1016/S0166-1280(97)00169-3 |
0.452 |
|
| 1998 |
Shangguan C, McAllister MA. Characterization of intermediates on the 1O2 + R2S potential energy surface. A high-level ab initio study Journal of Molecular Structure-Theochem. 422: 123-132. DOI: 10.1016/S0166-1280(97)00085-7 |
0.389 |
|
| 1998 |
Kumar GA, Pan Y, Smallwood CJ, McAllister MA. Low‐barrier hydrogen bonds: Abinitio and DFT investigation Journal of Computational Chemistry. 19: 1345-1352. DOI: 10.1002/(Sici)1096-987X(199809)19:12<1345::Aid-Jcc3>3.0.Co;2-I |
0.405 |
|
| 1997 |
Allen AD, Colomvakos JD, Diederich F, Egle I, Hao X, Liu R, Lusztyk J, Ma J, McAllister MA, Rubin Y, Sung K, Tidwell TT, Wagner BD. Generation of 1,2-bisketenes from cyclobutene-1,2-diones by flash photolysis and ring closure kinetics Journal of the American Chemical Society. 119: 12125-12130. DOI: 10.1021/Ja9722685 |
0.374 |
|
| 1997 |
Endrédi G, Perczel A, Farkas O, McAllister M, Csonka G, Ladik J, Csizmadia I. Peptide models XV. The effect of basis set size increase and electron correlation on selected minima of the ab initio 2D-Ramachandran map of For-Gly-NH2 and For-l-Ala-NH2 Journal of Molecular Structure: Theochem. 391: 15-26. DOI: 10.1016/S0166-1280(96)04695-7 |
0.384 |
|
| 1996 |
Farkas Ö, McAllister MA, Ma J, Perczel A, Hollósi M, Csizmadia IG. Peptide models XIX: Side-chain conformational energy surface and amide I vibrational frequencies of N-formyl-l-phenylalaninamide (For-Phe-NH2) in its γL or γinv or C7eq backbone conformation Journal of Molecular Structure: Theochem. 369: 105-114. DOI: 10.1016/S0166-1280(96)04548-4 |
0.402 |
|
| 1995 |
Allen AD, Liu R, Ma J, McAllister MA, Tidwell T, Zhao Dc. Silylated bisketenes: Accessible and reactive organic intermediates Pure and Applied Chemistry. 67: 777-782. DOI: 10.1351/Pac199567050777 |
0.434 |
|
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