Year |
Citation |
Score |
2016 |
Kirkpatrick AK, Siebert MR. Cations or Radicals? Inherent Reactivity of Biosynthetic Intermediates in the B-Ring Formation of Rotenoid Natural Products. The Journal of Physical Chemistry. A. PMID 27014924 DOI: 10.1021/Acs.Jpca.5B12367 |
0.338 |
|
2015 |
Painter PP, Siebert MR, Tantillo DJ. Conjugate Addition/[3,3] Sigmatropic Shift Processes for Formation of Medium-Ring Cyclic Amines - Do They Circumvent the Woodward-Hoffmann Rules? The Journal of Organic Chemistry. PMID 26168077 DOI: 10.1021/Acs.Joc.5B00996 |
0.656 |
|
2015 |
Sun R, Granucci G, Paul AK, Siebert M, Liang HJ, Cheong G, Hase WL, Persico M. Potential energy surfaces for the HBr(+) + CO2 → Br + HOCO(+) reaction in the HBr(+) (2)Π3/2 and (2)Π1/2 spin-orbit states. The Journal of Chemical Physics. 142: 104302. PMID 25770535 DOI: 10.1063/1.4913767 |
0.678 |
|
2014 |
Sun R, Siebert MR, Xu L, Chambreau SD, Vaghjiani GL, Lischka H, Liu J, Hase WL. Direct dynamics simulation of the activation and dissociation of 1,5-dinitrobiuret (HDNB). The Journal of Physical Chemistry. A. 118: 2228-36. PMID 24571276 DOI: 10.1021/Jp5002622 |
0.595 |
|
2013 |
Zhuang Y, Siebert MR, Hase WL, Kay KG, Ceotto M. Evaluating the Accuracy of Hessian Approximations for Direct Dynamics Simulations. Journal of Chemical Theory and Computation. 9: 54-64. PMID 26589009 DOI: 10.1021/Ct300573H |
0.535 |
|
2013 |
Xie J, Sun R, Siebert MR, Otto R, Wester R, Hase WL. Direct dynamics simulations of the product channels and atomistic mechanisms for the OH(-) + CH3I reaction. Comparison with experiment. The Journal of Physical Chemistry. A. 117: 7162-78. PMID 23514259 DOI: 10.1021/Jp4008027 |
0.651 |
|
2013 |
Zhuang Y, Siebert MR, Hase WL, Kay KG, Ceotto M. Evaluating the accuracy of Hessian approximations for direct dynamics simulations Journal of Chemical Theory and Computation. 9: 54-64. DOI: 10.1021/ct300573h |
0.419 |
|
2013 |
Davis RL, Lodewyk MW, Siebert MR, Tantillo DJ. Complex consequences: Substituent effects on metala⋯arylmethylium interactions Journal of Organometallic Chemistry. 748: 68-74. DOI: 10.1016/J.Jorganchem.2013.02.034 |
0.707 |
|
2012 |
Siebert MR, Manikandan P, Sun R, Tantillo DJ, Hase WL. Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis. Journal of Chemical Theory and Computation. 8: 1212-22. PMID 26596738 DOI: 10.1021/Ct300037P |
0.685 |
|
2012 |
Otto R, Xie J, Brox J, Trippel S, Stei M, Best T, Siebert MR, Hase WL, Wester R. Reaction dynamics of temperature-variable anion water clusters studied with crossed beams and by direct dynamics. Faraday Discussions. 157: 41-57; discussion 11. PMID 23230763 DOI: 10.1039/C2Fd20013A |
0.564 |
|
2012 |
Paranjothy M, Siebert MR, Hase WL, Bachrach SM. Mechanism of thiolate-disulfide exchange: addition-elimination or effectively S(N)2? Effect of a shallow intermediate in gas-phase direct dynamics simulations. The Journal of Physical Chemistry. A. 116: 11492-9. PMID 23116226 DOI: 10.1021/Jp307795J |
0.726 |
|
2012 |
Lodewyk MW, Siebert MR, Tantillo DJ. Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry. Chemical Reviews. 112: 1839-62. PMID 22091891 DOI: 10.1021/Cr200106V |
0.687 |
|
2012 |
Siebert MR, Aquino AJA, De Jong WA, Granucci G, Hase WL. Potential energy surface for dissociation including spin-orbit effects Molecular Physics. 110: 2599-2609. DOI: 10.1080/00268976.2012.725137 |
0.537 |
|
2012 |
Wedler HB, Cohen SR, Davis RL, Harrison JG, Siebert MR, Willenbring D, Hamann CS, Shaw JT, Tantillo DJ. Applied computational chemistry for the blind and visually impaired Journal of Chemical Education. 89: 1400-1404. DOI: 10.1021/Ed3000364 |
0.66 |
|
2012 |
Siebert MR, Manikandan P, Sun R, Tantillo DJ, Hase WL. Gas-phase chemical dynamics simulations on the bifurcating pathway of the pimaradienyl cation rearrangement: Role of enzymatic steering in abietic acid biosynthesis Journal of Chemical Theory and Computation. 8: 1212-1222. DOI: 10.1021/ct300037p |
0.562 |
|
2011 |
Siebert MR, Zhang J, Addepalli SV, Tantillo DJ, Hase WL. The need for enzymatic steering in abietic acid biosynthesis: gas-phase chemical dynamics simulations of carbocation rearrangements on a bifurcating potential energy surface. Journal of the American Chemical Society. 133: 8335-43. PMID 21548620 DOI: 10.1021/Ja201730Y |
0.647 |
|
2011 |
Siebert MR, Tantillo DJ. Fundamental properties of N-alkenylaziridines - Implications for the design of new reactions and organocatalysts Journal of Physical Organic Chemistry. 24: 445-449. DOI: 10.1002/Poc.1776 |
0.533 |
|
2011 |
Siebert MR, Yudin AK, Tantillo DJ. The effect of strain on the RhI-catalyzed rearrangement of allylamines European Journal of Organic Chemistry. 553-561. DOI: 10.1002/Ejoc.201001132 |
0.55 |
|
2010 |
Siebert MR, Osbourn JM, Brummond KM, Tantillo DJ. Differentiating mechanistic possibilities for the thermal, intramolecular [2 + 2] cycloaddition of allene-ynes. Journal of the American Chemical Society. 132: 11952-66. PMID 20687581 DOI: 10.1021/Ja102848Z |
0.554 |
|
2010 |
Gribanova TN, Starikov AG, Minyaev RM, Minkin VI, Siebert MR, Tantillo DJ. Sandwich compounds of transition metals with cyclopolyenes and isolobal boron analogues. Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 2272-81. PMID 20029919 DOI: 10.1002/Chem.200902004 |
0.49 |
|
2008 |
Siebert MR, Tantillo DJ. [3,3]-Sigmatropic shifts of N-allylhydrazones: quantum chemical comparison of concerted and radical cation pathways. Organic Letters. 10: 3219-22. PMID 18582074 DOI: 10.1021/Ol801107J |
0.497 |
|
2008 |
Siebert MR, Yudin AK, Tantillo DJ. Cycloaddition/Ring opening reaction sequences of N-alkenyl aziridines: influence of the aziridine nitrogen on stereoselectivity. Organic Letters. 10: 57-60. PMID 18052185 DOI: 10.1021/Ol702623D |
0.536 |
|
2007 |
Siebert MR, Tantillo DJ. Transition-state complexation in palladium-promoted [3,3] sigmatropic shifts. Journal of the American Chemical Society. 129: 8686-7. PMID 17585765 DOI: 10.1021/Ja072159I |
0.504 |
|
2007 |
Siebert MR, Tantillo DJ. Brother versus brother: Competitive stabilization of carbocationic centers by flanking cyclopropanes and π-systems Journal of Physical Organic Chemistry. 20: 384-394. DOI: 10.1002/Poc.1155 |
0.507 |
|
2006 |
Siebert MR, Tantillo DJ. Tetracoordinate carbon as a nucleophile? Interconversion of carbenium ions with carbonium ions possessing nearly square-pyramidal pentacoordinate carbons. The Journal of Organic Chemistry. 71: 645-54. PMID 16408975 DOI: 10.1021/Jo052053A |
0.508 |
|
Show low-probability matches. |