D. Tantillo

发表

The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research

Tyler A. Johnson, Roger G. Linington, M. K. Harper, 2018, Natural product reports.

Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining

Henry B. Wedler, G. Vriend, V. Lounnas, 2015, Journal of Molecular Modeling.

Predicting pathways for terpene formation from first principles – routes to known and new sesquiterpenes

Satoshi Maeda, Keiji Morokuma, Dean J. Tantillo, 2014 .

Diastereoselective Base-Catalyzed Formal [4 + 2] Cycloadditions of N-Sulfonyl Imines and Cyclic Anhydrides.

Jared T. Shaw, D. Tantillo, Michael J. Di Maso, 2017, Organic letters.

Carbon-carbon bond-forming reactions of α-thioaryl carbonyl compounds for the synthesis of complex heterocyclic molecules.

Rebecca L. Davis, Jared T. Shaw, Jingqian Wei, 2012, The Journal of organic chemistry.

Prediction of the structure of nobilisitine a using computed NMR chemical shifts.

D. Tantillo, Michael W. Lodewyk, 2011, Journal of natural products.

Synthesis and Structure Revision of Dichrocephones A and B.

D. Tantillo, M. Christmann, Volker M Schmiedel, 2018, Angewandte Chemie.

Stereocontrol in a combined allylic azide rearrangement and intramolecular Schmidt reaction.

J. Aubé, D. Tantillo, Ruzhang Liu, 2012, Journal of the American Chemical Society.

Accessing Multiple Classes of 2 H-Indazoles: Mechanistic Implications for the Cadogan and Davis-Beirut Reactions.

M. Haddadin, J. Son, D. Tantillo, 2019, Journal of the American Chemical Society.

Post-transition state bifurcations gain momentum – current state of the field

D. Tantillo, Stephanie R Hare, 2017 .

Navigating Past a Fork in the Road: Carbocation-π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations.

Dean J Tantillo, D. Tantillo, Ryan Pemberton, 2017, Journal of the American Chemical Society.

Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis

Dean J Tantillo, D. Tantillo, Stephanie R Hare, 2016, Beilstein journal of organic chemistry.

Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

Dean J. Tantillo, M. Siebert, D. Tantillo, 2012 .

Total synthesis and isolation of citrinalin and cyclopiamine congeners

Scott J. Miller, R. Sarpong, David E. Williams, 2014, Nature.

Small molecule signaling agents: the integrated chemistry and biochemistry of nitrogen oxides, oxides of carbon, dioxygen, hydrogen sulfide, and their derived species.

Jason G. Harrison, L. Ignarro, D. Wink, 2012, Chemical research in toxicology.

Exploring Terpenoid Biosynthesis With Quantum Chemical Computations

D. Tantillo, 2020 .

Interrogating chemical mechanisms in natural products biosynthesis using quantum chemical calculations

D. Tantillo, 2020 .

A cytochrome P450 serves as an unexpected terpene cyclase during fungal meroterpenoid biosynthesis.

Ralph A. Cacho, Y. Chooi, Yi Tang, 2013, Journal of the American Chemical Society.

Theoretical calculations on carbocations involved in the biosynthesis of bergamotenes and related terpenes--the same and not the same.

D. Tantillo, Young J. Hong, Y. Hong, 2012, Chemical communications.

Differentiating mechanistic possibilities for the thermal, intramolecular [2 + 2] cycloaddition of allene-ynes.

M. Siebert, D. Tantillo, K. Brummond, 2010, Journal of the American Chemical Society.

Changing Face: A Key Residue for the Addition of Water by Sclareol Synthase.

J. Siegel, Meirong Jia, R. Peters, 2018, ACS catalysis.

Speeding Up Sigmatropic Shifts-To Halve or to Hold.

D. Tantillo, 2016, Accounts of chemical research.

Reaction mechanisms Part (ii) Pericyclic reactions

D. Tantillo, Jeehiun K. Lee, 2006 .

Origins of stereoselectivity in intramolecular Diels-Alder cycloadditions of dienes and dienophiles linked by ester and amide tethers.

K. Houk, M. Jung, D. Tantillo, 2001, The Journal of organic chemistry.

Computational approaches to predicting the impact of novel bases on RNA structure and stability.

D. Tantillo, P. Beal, J. G. Harrison, 2013, ACS chemical biology.

Diverged Plant Terpene Synthases Reroute the Carbocation Cyclization Path towards the Formation of Unprecedented 6/11/5 and 6/6/7/5 Sesterterpene Scaffolds

Ancheng C. Huang, A. Osbourn, A. Bond, 2017, Angewandte Chemie.

Effect of isotopically sensitive branching on product distribution for pentalenene synthase: support for a mechanism predicted by quantum chemistry.

Dean J Tantillo, Meimei Xu, D. Cane, 2012, Journal of the American Chemical Society.

The Variediene-Forming Carbocation Cyclization/Rearrangement Cascade

D. Tantillo, Young J. Hong, Y. Hong, 2017 .

Blocking Deprotonation with Retention of Aromaticity in a Plant ent-Copalyl Diphosphate Synthase Leads to Product Rearrangement.

Jiachen Zi, R. Peters, D. Tantillo, 2016, Angewandte Chemie.

Product Rearrangement from Altering a Single Residue in the Rice syn-Copalyl Diphosphate Synthase

Meirong Jia, R. Peters, D. Tantillo, 2016, Organic letters.

Lifetimes of carbocations encountered along reaction coordinates for terpene formation

D. Tantillo, Ryan Pemberton, 2014 .

Biosynthesis of Lycosantalonol, a cis-Prenyl Derived Diterpenoid

Jiachen Zi, R. Peters, E. Pichersky, 2014, Journal of the American Chemical Society.

How cyclobutanes are assembled in nature--insights from quantum chemistry.

D. Tantillo, Young J. Hong, Y. Hong, 2014, Chemical Society reviews.

Redox chemistry and chemical biology of H2S, hydropersulfides, and derived species: implications of their possible biological activity and utility.

D. Wink, M. Xian, T. Akaike, 2014, Free radical biology & medicine.

Potent s-cis-locked bithiazole correctors of DeltaF508 cystic fibrosis transmembrane conductance regulator cellular processing for cystic fibrosis therapy.

Mark J. Kurth, James C. Fettinger, Dean J. Tantillo, 2008, Journal of medicinal chemistry.

Structure-activity relationships of cyanoquinolines with corrector-potentiator activity in ΔF508 cystic fibrosis transmembrane conductance regulator protein.

Dean J Tantillo, John M. Knapp, A S Verkman, 2012, Journal of medicinal chemistry.

Fundamental properties of N‐alkenylaziridines—implications for the design of new reactions and organocatalysts

M. Siebert, D. Tantillo, 2011 .

Synthesis and Optoelectronic Properties of New Methoxy-Substituted Diketopyrrolopyrrole Polymers

A. S. Dudnik, A. Domokos, D. Tantillo, 2019, ACS omega.

Catalysis of decarboxylation by a preorganized heterogeneous microenvironment: crystal structures of abzyme 21D8.

I. Wilson, D. Hilvert, K. Houk, 2000, Journal of molecular biology.

Does Gold as a Substituent Accelerate [3,3] Sigmatropic Shifts?

D. Tantillo, Young J. Hong, Y. Hong, 2011 .

Snakes and ladders. The sigmatropic shiftamer concept.

R. Hoffmann, D. Tantillo, 2006, Accounts of chemical research.

Geometric and electronic similarities between transition structures for electrocyclizations and sigmatropic hydrogen shifts

R. Carbó-Dorca, R. Ponec, P. Bultinck, 2005 .

Sigmatropic shiftamers: fluxionality in broken ladderane polymers.

R. Hoffmann, D. Tantillo, 2002, Angewandte Chemie.

Fidelity in Hapten Design: How Analogous Are Phosphonate Haptens to the Transition States for Alkaline Hydrolyses of Aryl Esters?

K. Houk, D. Tantillo, 1999, The Journal of organic chemistry.

Biomimetic total synthesis of santalin Y.

D. Trauner, Selina C. Wang, D. Tantillo, 2015, Angewandte Chemie.

Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines

O. Fiehn, Lee‐Ping Wang, T. Kind, 2022 .

Predicting in silico electron ionization mass spectra using quantum chemistry

O. Fiehn, T. Kind, D. Tantillo, 2020, Journal of Cheminformatics.

Investigation of Acid–Base Catalysis in Halimadienyl Diphosphate Synthase Involved in Mycobacterium tuberculosis Virulence

J. Siegel, R. Peters, D. Tantillo, 2022, ACS Bio & Med Chem Au.

Inhibition of myeloperoxidase: evaluation of 2H-indazoles and 1H-indazolones.

C. Cross, M. Haddadin, J. Eiserich, 2014, Bioorganic & medicinal chemistry.

Experimental and Computational Mechanistic Study of Carbonazidate-Initiated Cascade Reactions.

D. Tantillo, J. A. May, Ka Yi Tsui, 2022, The Journal of organic chemistry.

Source of Rate Acceleration for Carbocation Cyclization in Biomimetic Supramolecular Cages.

Jinghua Guo, Lee‐Ping Wang, Wanli Yang, 2022, Journal of the American Chemical Society.

Substituent Effects on the Basicity of Patriscabrin A and Lettucenin A: Evolution Favors the Aromatic?

D. Tantillo, Supreeth Prasad, 2021, ACS omega.

1-BENZYLSPIRO[PIPERIDINE-4,1'-PYRIDO[3,4-b]indole] 'co-potentiators' for minimal function CFTR mutants.

A. Verkman, J. Son, P. Haggie, 2020, European journal of medicinal chemistry.

Davis-Beirut Reaction: A Photochemical Brønsted Acid Catalyzed Route to N-Aryl 2H-Indazoles.

M. Haddadin, D. Tantillo, M. Kurth, 2019, Organic letters.

Regression Modeling for the Prediction of Hydrogen Atom Transfer Barriers in Cytochrome P450 from Semi‐empirically Derived Descriptors

J. Siegel, D. Tantillo, Phillip W. Gingrich, 2022, Chemistry–Methods.

Breaking The Monotony: Cobalt and Maleimide as a New Entrant to the Catellani Reaction

P. Ravikumar, D. Tantillo, Bedadyuti Vedvyas Pati, 2022 .

On the Structural Assignments Underlying R. B. Woodward's Most Personal Data That Led to the Woodward-Hoffmann Rules: Subramania Ranganathan's Key Role and Related Research by E. J. Corey and A. G. Hortmann.

J. I. Seeman, D. Tantillo, 2021, Chemistry.

Umpolung Strategy for Arene C–H Etherification Leading to Functionalized Chromanes Enabled by I(III) N-Ligated Hypervalent Iodine Reagents

D. Tantillo, Sarah E. Wengryniuk, Wen-Hsin Guo, 2021, Advanced Synthesis & Catalysis.

Using 1H and 13C NMR chemical shifts to determine cyclic peptide conformations: a combined molecular dynamics and quantum mechanics approach.

R. Lokey, D. Tantillo, Joshua A Schwochert, 2018, Physical chemistry chemical physics : PCCP.

Prediction of 19F NMR Chemical Shifts for Fluorinated Aromatic Compounds.

Carla M. Saunders, D. Tantillo, J. Weaver, 2018, The Journal of organic chemistry.

Diverting Reactive Intermediates Toward Unusual Chemistry: Unexpected Anthranil Products from Davis-Beirut Reaction.

M. Haddadin, J. Son, D. Tantillo, 2017, The Journal of organic chemistry.

Mechanism of a No-Metal-Added Heterocycloisomerization of Alkynylcyclopropylhydrazones: Synthesis of Cycloheptane-Fused Aminopyrroles Facilitated by Copper Salts at Trace Loadings.

R. Sarpong, D. Tantillo, J. Hein, 2017, Journal of the American Chemical Society.

Application of Computational Chemical Shift Prediction Techniques to the Cereoanhydride Structure Problem—Carboxylate Complications

Carla M. Saunders, D. Tantillo, 2017, Marine drugs.

Using quantum chemical computations of NMR chemical shifts to assign relative configurations of terpenes from an engineered Streptomyces host

D. Tantillo, Q. N. Nguyen, 2016, The Journal of Antibiotics.

Total Synthesis of the Galbulimima Alkaloids Himandravine and GB17 Using Biomimetic Diels-Alder Reactions of Double Diene Precursors.

R. J. Thomson, R. Thomson, D. Tantillo, 2015, Journal of the American Chemical Society.

A divergent approach to the synthesis of the yohimbinoid alkaloids venenatine and alstovenine

T. P. Lebold, R. Sarpong, J. Wood, 2012, Nature Chemistry.

Portable Models for Entropy Effects on Kinetic Selectivity.

D. Tantillo, 2022, Journal of the American Chemical Society.

Attack of radicals and protons on ladderane lipids: quantum chemical calculations and biological implications.

D. Tantillo, Dustin H. Nouri, 2012, Organic & biomolecular chemistry.

They Came from the Deep. Syntheses, Applications, and Biology of Ladderanes

D. Tantillo, Dustin H. Nouri, 2007 .

Synthesis and Utility of Dihydropyridine Boronic Esters.

D. Tantillo, J. Ready, Q. N. Nguyen, 2016, Angewandte Chemie.

Multicenter bonding in organic chemistry. Geometry-sensitive 3c-2e bonding in (C...H...C) fragments of organic cations.

R. Ponec, D. Tantillo, G. Yuzhakov, 2004, The Journal of organic chemistry.

Understanding chemistry: from “heuristic (soft) explanations and reasoning by analogy” to “quantum chemistry”

J. I. Seeman, D. Tantillo, 2022, Chemical science.

Prospecting for a 5-center 4-electron (C- - -H- - -C- - -H- - -C)+ bonding array.

R. Hoffmann, D. Tantillo, 2003, Journal of the American Chemical Society.

Trapping a cross-linked lysine–tryptophan radical in the catalytic cycle of the radical SAM enzyme SuiB

R. D. Britt, D. Tantillo, A. R. Balo, 2021, Proceedings of the National Academy of Sciences.

Reaction Mechanisms. Part 2. Pericyclic Reactions

D. Tantillo, Jeehiun K. Lee, 2008 .

Boron-Tethered Oxidopyrylium-Based [5+2] Cycloadditions

D. Tantillo, T. Mitchell, J. Grabowski, 2022, SSRN Electronic Journal.

Mechanism and the Origins of Periselectivity in Cycloaddition Reactions of Benzyne with Dienes.

D. Tantillo, Yoshimitsu Hashimoto, Yoshimitsu Hashimoto, 2022, The Journal of organic chemistry.

Reconsideration of the Structures of Stemara-13(14)-en-18-ol and Related Diterpene Natural Products: Vinylic Hydrogen Chemical Shifts Are Key.

D. Tantillo, Amy T. Merrill, 2022, Journal of natural products.

Solvent optimization and conformational flexibility effects on 1H and 13C NMR scaling factors

D. Tantillo, Amy T. Merrill, 2019, Magnetic resonance in chemistry : MRC.

Predicting Productive Binding Modes for Substrates and Carbocation Intermediates in Terpene Synthases-Bornyl Diphosphate Synthase as a Representative Case.

J. Siegel, D. Tantillo, Yue Zhang, 2018, ACS catalysis.

N-N Bond Formation between Primary Amines and Nitrosos: Direct Synthesis of 2-Substituted Indazolones with Mechanistic Insights.

M. Haddadin, J. Son, D. Tantillo, 2018, Organic letters.

Trapping and Electron Paramagnetic Resonance Characterization of the 5′dAdo• Radical in a Radical S-Adenosyl Methionine Enzyme Reaction with a Non-Native Substrate

R. D. Britt, T. Begley, Sumedh Joshi, 2019, ACS central science.

A gold-catalysed enantioselective Cope rearrangement of achiral 1,5-dienes

D. Tantillo, M. R. Gagné, O. Gutierrez, 2012, Nature Chemistry.

A Redox Isomerization Strategy for Accessing Modular Azobenzene Photoswitches with Near Quantitative Bidirectional Photoconversion.

D. E. Olson, J. Fettinger, Whitney C. Duim, 2019, Organic letters.

Metal Bound or Free Ylides as Reaction Intermediates in Metal-Catalyzed [2,3]-Sigmatropic Rearrangements? It Depends

D. Tantillo, Croix J. Laconsay, 2020, ACS Catalysis.

Rearrangement of Hydroxylated Pinene Derivatives to Fenchone-Type Frameworks: Computational Evidence for Dynamically-Controlled Selectivity.

R. Sarpong, D. Tantillo, Stephanie R Hare, 2018, Journal of the American Chemical Society.

C-H Insertion in Dirhodium Tetracarboxylate-Catalyzed Reactions despite Dynamical Tendencies toward Fragmentation: Implications for Reaction Efficiency and Catalyst Design.

Carla M. Saunders, D. Tantillo, Stephanie R Hare, 2022, Journal of the American Chemical Society.

Breaking the Monotony: Cobalt and Maleimide as an Entrant to the Olefin-Mediated Ortho C–H Functionalization

P. Ravikumar, D. Tantillo, Bedadyuti Vedvyas Pati, 2022, ACS Catalysis.

Drawing Polycyclic Molecules

D. Tantillo, 2021, ACS omega.

Using theory and experiment to discover catalysts for electrocyclizations.

D. Tantillo, 2009, Angewandte Chemie.

Design and synthesis of mimics of the T7-loop of FtsZ.

J. Fettinger, D. Tantillo, Nohemy A. Sorto, 2013, Organic letters.

Binding site elucidation of a small molecule inhibitor of FtsZ

C. Lebrilla, D. Tantillo, F. Sarabia, 2013 .

Sandwich compounds of transition metals with cyclopolyenes and isolobal boron analogues.

M. Siebert, R. M. Minyaev, V. Minkin, 2010, Chemistry.

Complicated goings-on in the metal-manipulated ring-opening of cyclobutene.

D. Tantillo, R. Hoffmann, 2001, Journal of the American Chemical Society.

Theoretical Investigation of the Biogenetic Pathway for Formation of Antibacterial Indole Alkaloids from Voacanga africana

V. Aviyente, B. Dedeoglu, D. Tantillo, 2022, ACS omega.

Feasibility of intramolecular proton transfers in terpene biosynthesis--guiding principles.

D. Tantillo, Y. Hong, 2015, Journal of the American Chemical Society.

Cyclic Azacyanines: Experimental and Computational Studies on Spectroscopic Properties and Unique Reactivity

M. Haddadin, D. Patra, D. Tantillo, 2014, Journal of Fluorescence.

Biosynthetic consequences of multiple sequential post-transition-state bifurcations.

D. Tantillo, Y. Hong, 2014, Nature chemistry.

Gold(I)-catalyzed formation of bicyclo[4.2.0]oct-1-enes.

D. Tantillo, M. R. Gagné, O. Gutierrez, 2013, The Journal of organic chemistry.

The carbocation continuum in terpene biosynthesis--where are the secondary cations?

D. Tantillo, 2010, Chemical Society reviews.

Pronounced steric effects of substituents in the nazarov cyclization of aryl dienyl ketones.

Rebecca L. Davis, R. Sarpong, Andrew P. Marcus, 2008, Angewandte Chemie.

Correction: The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.

Jean-Marc Nuzillard, Jean-Hugues Renault, Christoph Steinbeck, 2019, Natural product reports.

Mechanistic Insight into the Dehydro-Diels-Alder Reaction of Styrene-Ynes.

S. Bernhard, D. Tantillo, L. Kocsis, 2015, The Journal of organic chemistry.

Formal [4 + 2] Cycloadditions of Anhydrides and α,β-Unsaturated N-Tosyl Ketimines.

J. Fettinger, Carla M. Saunders, D. Tantillo, 2019, Organic letters.

Competitive reactivity of tautomers in the degradation of organophosphates by imidazole derivatives.

Alfredo R. M. Oliveira, L. Menezes, A. Barison, 2020, Chemistry.

A Maze of Dyotropic Rearrangements and Triple Shifts: Carbocation Rearrangements Connecting Stemarene, Stemodene, Betaerdene, Aphidicolene, and Scopadulanol.

D. Tantillo, Y. Hong, 2018, The Journal of organic chemistry.

Computational studies on biosynthetic carbocation rearrangements leading to sativene, cyclosativene, alpha-ylangene, and beta-ylangene.

Dean J Tantillo, D. Tantillo, Michael W Lodewyk, 2008, The Journal of organic chemistry.

Total synthesis of oxidized welwitindolinones and (-)-N-methylwelwitindolinone C isonitrile.

D. Tantillo, Michael W. Lodewyk, N. Garg, 2012, Journal of the American Chemical Society.

Acylammonium Salts as Dienophiles in Diels–Alder/Lactonization Organocascades

D. Tantillo, D. Romo, B. M. Hudson, 2014, Journal of the American Chemical Society.

Dyotropic rearrangements of fused tricyclic β-lactones: application to the synthesis of (-)-curcumanolide A and (-)-curcumalactone.

Rebecca L. Davis, C. Leverett, Alex G. Johnson, 2012, Journal of the American Chemical Society.

Brønsted acid catalyzed enantioselective indole aza-Claisen rearrangement mediated by an arene CH-O interaction.

D. Tantillo, Ryan Pemberton, Pradip Maity, 2013, Journal of the American Chemical Society.

Analogies between synthetic and biosynthetic reactions in which [1,2]-alkyl shifts are combined with other events: dyotropic, Schmidt, and carbocation rearrangements.

D. Tantillo, O. Gutierrez, 2012, The Journal of organic chemistry.

Dissecting a dyotropic rearrangement.

Rebecca L. Davis, D. Tantillo, 2010, The Journal of organic chemistry.

Mechanism of the Ni(0)-catalyzed vinylcyclopropane-cyclopentene rearrangement.

Selina C. Wang, M. Conda-Sheridan, D. Tantillo, 2009, The Journal of organic chemistry.

Metal promoted vinylcyclopropane–cyclopentene rearrangements: Reactions ripe for mechanism-based catalyst design

Selina C. Wang, D. Tantillo, Selina C Wang, 2006 .

The Mechanism of Semibullvalene Bromination

Selina C. Wang, D. Tantillo, Selina C Wang, 2006 .

Mechanism of Rh2(II)-Catalyzed Indole Formation: The Catalyst Does Not Control Product Selectivity.

D. Tantillo, O. Gutierrez, J. G. Harrison, 2016, Journal of the American Chemical Society.

Origins of diastereoselectivity in Lewis acid promoted ketene-alkene [2 + 2] cycloadditions.

D. Tantillo, Christopher M. Rasik, M. K. Brown, 2014, Organic letters.

Synthesis of Spirobicyclic Pyrazoles by Intramolecular Dipolar Cycloadditions/[1s, 5s] Sigmatropic Rearrangements.

J. Fettinger, D. Tantillo, Michael J. Di Maso, 2019, Organic letters.

Multicomponent assembly of highly substituted indoles by dual palladium-catalyzed coupling reactions.

John M. Knapp, D. Tantillo, M. Kurth, 2012, Angewandte Chemie.

Role of gold in a complex cascade reaction involving two electrocyclization steps

Jason G. Harrison, D. Tantillo, J. G. Harrison, 2013, Journal of Molecular Modeling.

Synthesis of substituted chromanones: an organocatalytic aldol/oxa-Michael reaction.

J. Fettinger, D. Tantillo, Michael W. Lodewyk, 2010, Organic letters.

Domino Acylation/Diels-Alder Synthesis of N-Alkyl-octahydroisoquinolin-1-one-8-carboxylic Acids under Low-Solvent Conditions.

P. Ghosh, Stephen R Slauson, J. Aubé, 2015, The Journal of organic chemistry.

Heterocycle-heterocycle strategies: (2-nitrophenyl)isoxazole precursors to 4-aminoquinolines, 1H-indoles, and quinolin-4(1H)-ones.

J. Fettinger, D. Tantillo, M. Kurth, 2013, Organic letters.

Enantioselective synthesis of isochromans and tetrahydroisoquinolines by C–H insertion of donor/donor carbenes†

J. Fettinger, D. Tantillo, Croix J. Laconsay, 2019, Chemical science.

Conjugate Addition/[3,3] Sigmatropic Shift Processes for Formation of Medium-Ring Cyclic Amines - Do They Circumvent the Woodward-Hoffmann Rules?

M. Siebert, D. Tantillo, Phillip P. Painter, 2015, The Journal of organic chemistry.

Mechanism of the acid-promoted intramolecular schmidt reaction: theoretical assessment of the importance of lone pair-cation, cation-π, and steric effects in controlling regioselectivity.

J. Aubé, D. Tantillo, O. Gutierrez, 2012, The Journal of organic chemistry.

Design and synthesis of propeller-shaped dispiroisoxazolinopiperidinochromanones.

J. Fettinger, D. Tantillo, D. Willenbring, 2008, Journal of combinatorial chemistry.

The Effect of Strain on the RhI-Catalyzed Rearrangement of Allylamines

M. Siebert, A. Yudin, D. Tantillo, 2011 .

Intramolecular Chirality Transfer [2 + 2] Cycloadditions of Allenoates and Alkenes.

D. Tantillo, M. K. Brown, Y. Xu, 2017, Organic letters.

Controlling Selectivity for Cycloadditions of Nitrones and Alkenes Tethered by Benzimidazoles: Combining Experiment and Theory.

J. Fettinger, Selina C. Wang, D. Tantillo, 2009, European journal of organic chemistry.

Cyclopenta[b]pyrroles from triazines: synthetic and mechanistic studies.

J. Fettinger, M. Haddadin, D. Tantillo, 2010, Organic letters.

Reconsidering the Structure of Serlyticin-A.

D. E. Olson, D. Tantillo, Ka Yi Tsui, 2019, Journal of natural products.

Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C–H bonds of stereogenic centers

J. Fettinger, D. Tantillo, Croix J. Laconsay, 2021, Chemical science.

Complex consequences: Substituent effects on metal⋯arylmethylium interactions

Rebecca L. Davis, M. Siebert, D. Tantillo, 2013 .

When To Let Go-Diradical Intermediates from Zwitterionic Transition State Structures?

D. Tantillo, Q. N. Nguyen, 2016, The Journal of organic chemistry.

Enantioselective Diels-Alder-lactamization organocascades employing a furan-based diene.

D. Tantillo, D. Romo, Weixu Kong, 2017, Organic & biomolecular chemistry.

Stereodivergent, Diels–Alder-initiated organocascades employing α,β-unsaturated acylammonium salts: scope, mechanism, and application† †Electronic supplementary information (ESI) available: Experimental procedures and characterization details for all new compounds including 1H and 13C NMR spectra, c

D. Tantillo, D. Romo, B. M. Hudson, 2016, Chemical science.

Switching between concerted and stepwise mechanisms for dyotropic rearrangements of β-lactones leading to spirocyclic, bridged γ-butyrolactones.

Rebecca L. Davis, C. Leverett, D. Tantillo, 2011, The Journal of organic chemistry.

Acylammonium Salts as Dienophiles in Diels—Alder/Lactonization Organocascades.

D. Tantillo, D. Romo, B. M. Hudson, 2014 .

Synthesis of Highly Stereodefined Tetrasubstituted Acyclic All-Carbon Olefins via a Syn-Elimination Approach.

Bronwyn L. Bensema, F. Gosselin, D. Tantillo, 2017, Organic letters.

Dibenzonaphthyridinones: Heterocycle-to-Heterocycle Synthetic Strategies and Photophysical Studies.

M. Haddadin, D. Patra, D. Tantillo, 2015, Organic letters.

Mechanistic studies of copper(I)-catalyzed 1,3-halogen migration.

Henry B. Wedler, J. Schomaker, D. Tantillo, 2015, Journal of the American Chemical Society.

Cation-Controlled Enantioselective and Diastereoselective Synthesis of Indolines: An Autoinductive Phase-Transfer Initiated 5-endo-trig Process.

D. Tantillo, C. P. Johnston, Martin D. Smith, 2015, Journal of the American Chemical Society.

Transition Metal Intervention for a Classic Reaction: Assessing the Feasibility of Nickel(0)-Promoted [1,3] Sigmatropic Shifts of Bicyclo[3.2.0]hept-2-enes

D. Tantillo, O. Gutierrez, 2010 .

Acid and base catalyzed Davis-Beirut reaction: experimental and theoretical mechanistic studies and synthesis of novel 3-amino-2H-indazoles.

M. Haddadin, D. Tantillo, M. Kurth, 2012, Tetrahedron letters.

Mechanistic and computational studies of exocyclic stereocontrol in the synthesis of bryostatin-like cis-2,6-disubstituted 4-alkylidenetetrahydropyrans by Prins cyclization.

P. Wender, D. Tantillo, Yasuyuki Ogawa, 2013, The Journal of organic chemistry.

Theoretical Studies on Pentadienyl Cation Electrocyclizations

Rebecca L. Davis, D. Tantillo, 2010 .

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

D. Tantillo, Croix J. Laconsay, A. Pla-Quintana, 2021, Organometallics.

The correct structure of aquatolide-experimental validation of a theoretically-predicted structural revision.

J. Rita, M. Olmstead, D. Tantillo, 2012, Journal of the American Chemical Society.

Melding of Experiment and Theory Illuminates Mechanisms of Metal-Catalyzed Rearrangements: Computational Approaches and Caveats

D. Tantillo, Croix J. Laconsay, 2021, Synthesis.

Fusing cubanes to 1,5-hexadiene.

D. Tantillo, J. G. Harrison, 2012, Physical chemistry chemical physics : PCCP.

Re-examining the mechanisms of competing pericyclic reactions of 1,3,7-octatriene.

D. Tantillo, Ryan Pemberton, O. Gutierrez, 2012, Chemistry.

Importance of Inherent Substrate Reactivity in Enzyme-Promoted Carbocation Cyclization/Rearrangements.

D. Tantillo, 2017, Angewandte Chemie.

Theoretical and experimental analysis of the reaction mechanism of MrTPS2, a triquinane-forming sesquiterpene synthase from chamomile.

Dean J Tantillo, J. Gershenzon, T. Köllner, 2013, Chemistry.

Extended Barbaralanes: Sigmatropic Shiftamers or σ-Polyacenes?

K. Houk, R. Hoffmann, D. Henze, 2004 .

Hydrogen Migration Over Organic Tapes: [1,5] Sigmatropic Shiftamers

R. Hoffmann, D. Tantillo, 2004 .

Helicoid Shiftamers for the Transport of π-Clumps and Charges

R. Hoffmann, D. Tantillo, 2003 .

Helicoid shiftamers.

R. Hoffmann, D. Tantillo, 2002, Journal of the American Chemical Society.

Consequences of conformational preorganization in sesquiterpene biosynthesis: theoretical studies on the formation of the bisabolene, curcumene, acoradiene, zizaene, cedrene, duprezianene, and sesquithuriferol sesquiterpenes.

D. Tantillo, Y. Hong, 2009, Journal of the American Chemical Society.

Theoretical studies on farnesyl cation cyclization: pathways to pentalenene.

Dean J Tantillo, D. Tantillo, Pradeep Gutta, 2006, Journal of the American Chemical Society.

Walking in the woods with quantum chemistry--applications of quantum chemical calculations in natural products research.

D. Tantillo, 2013, Natural product reports.

Cyclols Revisited: Facile Synthesis of Medium-Sized Cyclic Peptides.

A. Yudin, D. Tantillo, J. Frost, 2017, Chemistry.

Fragmentation of oxime and silyl oxime ether odd-electron positive ions by the McLafferty rearrangement: new insights on structural factors that promote α,β fragmentation.

B. Bogdanov, M. Nantz, D. Tantillo, 2012, Journal of mass spectrometry : JMS.

Synthesis of (sulfonyl)methylphosphonate analogs of prenyl diphosphates

D. Tantillo, Michael W. Lodewyk, Victor G. Lui, 2010 .

Roads Not Taken: Mechanism and Origins of Regio- and Chemoselectivity of Directed CoIII-Catalyzed Alkenylation of N-Pyridyl 2-Pyridone

D. Tantillo, Supreeth Prasad, 2022, Organometallics.

The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes.

D. Tantillo, Croix J. Laconsay, Tyler Rho, 2022, The Journal of organic chemistry.

The Role of Through-Bond Stereoelectronic Effects in the Reactivity of 3-Azabicyclo[3.3.1]nonanes

D. Tantillo, Croix J. Laconsay, Tyler Rho, 2021 .

Studies toward Australifungin. A Synthesis Dilemma of Regioselective Keto-Enol Tautomerization.

David R Williams, David R. Williams, Dean J Tantillo, 2016, Organic letters.

Calculated oxidation potentials predict reactivity in Baeyer-Mills reactions.

D. E. Olson, D. Tantillo, Phillip W. Gingrich, 2021, Organic & biomolecular chemistry.

Stereocontrol in asymmetric S(E)' reactions of γ-substituted α,β-unsaturated aldehydes.

David R. Williams, D. Tantillo, O. Gutierrez, 2014, Organic letters.

A problem in the structure assignment of acremolin C, which is most probably identical with acremolin B

D. Tantillo, K. Banert, 2018, Natural product research.

Synthesis of Benzodihydrofurans by Asymmetric C-H Insertion Reactions of Donor/Donor Rhodium Carbenes.

J. Fettinger, O. Dmitrenko, D. Tantillo, 2017, Chemistry.

Second order Jahn-Teller interactions at unusually high molecular orbital energy separations.

Henry B. Wedler, P. Power, D. Tantillo, 2020, Dalton transactions.

Carbonium vs. carbenium ion-like transition state geometries for carbocation cyclization - how strain associated with bridging affects 5-exo vs. 6-endo selectivity.

D. Tantillo, M. R. Gagné, O. Gutierrez, 2013, Chemical science.

Assessing the viability of biosynthetic pathways for calophyline A formation—are pericyclic reactions involved?

D. Tantillo, J. G. Harrison, B. M. Hudson, 2013 .

Synthesis of Carbon-13 Labeled Tetramethyltetrathiafulvalene

D. Tantillo, C. Merlic, A. Baur, 1999 .

SINGULAR BEHAVIOR IN THE PRESSURE-TUNED COMPETITION BETWEEN SPIN-PEIERLS AND ANTIFERROMAGNETIC GROUND STATES OF (TMTTF)2PF6

D. Tantillo, Stuart E. Brown, C. Merlic, 1998 .

Faster, Catalyst! React! React! Exploiting Computational Chemistry for Catalyst Development and Design.

D. Tantillo, 2016, Accounts of chemical research.

Carbocations and the Complex Flavor and Bouquet of Wine: Mechanistic Aspects of Terpene Biosynthesis in Wine Grapes

Henry B. Wedler, Dean J. Tantillo, D. Tantillo, 2015, Molecules.

On the Mechanism of Au-catalyzed Enynamide-Yne Dehydro-Diels-Alder Reactions: An Experimental and Computational Study.

D. Tantillo, F. Gagosz, D. Campeau, 2021, Chemistry.

ΔF508-CFTR correctors: synthesis and evaluation of thiazole-tethered imidazolones, oxazoles, oxadiazoles, and thiadiazoles.

A. Verkman, D. Tantillo, M. Kurth, 2014, Bioorganic & medicinal chemistry letters.

Computational prediction of 1H and 13C chemical shifts: a useful tool for natural product, mechanistic, and synthetic organic chemistry.

Dean J. Tantillo, M. Siebert, D. Tantillo, 2012, Chemical reviews.

Biosynthesis via carbocations: theoretical studies on terpene formation.

D. Tantillo, 2011, Natural product reports.

Secondary Carbocations in the Biosynthesis of Pupukeanane Sesquiterpenes.

D. Tantillo, Christina H. McCulley, 2018, The journal of physical chemistry. A.

Quantum Chemistry Calculations for Metabolomics

Jamie R. Nuñez, O. Fiehn, Lee‐Ping Wang, 2021, Chemical reviews.

The Importance of Methyl Positioning and Tautomeric Equilibria for Imidazole Nucleophilicity.

L. Menezes, A. Barison, D. Tantillo, 2016, Chemistry.

The chemical biology of hydropersulfides (RSSH): Chemical stability, reactivity and redox roles.

T. Akaike, J. Fukuto, D. Tantillo, 2015, Archives of biochemistry and biophysics.

Decarboxylation Facilitated by Carbocation Formation and Rearrangement during Steam Distillation of Vetiver Oil.

Henry B. Wedler, D. Tantillo, T. Newman, 2016, Journal of natural products.

The chemical biology of the persulfide (RSSH)/perthiyl (RSS·) redox couple and possible role in biological redox signaling.

J. Fukuto, D. Tantillo, T. A. Chavez, 2016, Free radical biology & medicine.

Diterpene Synthase‐Catalyzed Biosynthesis of Distinct Clerodane Stereoisomers

P. Zerbe, D. Tantillo, Kyle A. Pelot, 2018, Chembiochem : a European journal of chemical biology.

Reassigning the Structures of Natural Products Using NMR Chemical Shifts Computed with Quantum Mechanics: A Laboratory Exercise

J. Siegel, D. Tantillo, Michael W. Lodewyk, 2015 .

From Decades to Minutes: Steps Toward the Structure of Strychnine 1910–1948 and the Application of Today's Technology

J. I. Seeman, D. Tantillo, 2020, Angewandte Chemie.

From Decades to Minutes. Steps Toward the Structure of Strychnine, 1910 - 1948, and the Application of Today's Technology.

J. I. Seeman, D. Tantillo, 2020, Angewandte Chemie.

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis.

William L. Hase, Dean J. Tantillo, M. Siebert, 2012, Journal of chemical theory and computation.

Branching out from the bisabolyl cation. Unifying mechanistic pathways to barbatene, bazzanene, chamigrene, chamipinene, cumacrene, cuprenene, dunniene, isobazzanene, iso-γ-bisabolene, isochamigrene, laurene, microbiotene, sesquithujene, sesquisabinene, thujopsene, trichodiene, and widdradiene sesqu

D. Tantillo, Y. Hong, 2014, Journal of the American Chemical Society.

Unearthing a sesterterpene biosynthetic repertoire in the Brassicaceae through genome mining reveals convergent evolution

Ancheng C. Huang, A. Osbourn, M. Medema, 2017, Proceedings of the National Academy of Sciences.

HIGH-FIELD MAGNETIZATION OF THE SPIN-PEIERLS COMPOUND (TMTTF)2PF6

M. Naughton, D. Tantillo, Stuart E. Brown, 1999 .

Putative biosynthetic cycloadditions en route to the diterpenoid (+)-chatancin

D. Tantillo, Stephanie R Hare, Jessica M. Farnham, 2017 .

Designing Reactions with Post-Transition-State Bifurcations: Asynchronous Nitrene Insertions into C–C σ Bonds

D. Tantillo, R. B. Campos, 2019, Chem.

The taxadiene-forming carbocation cascade.

Dean J Tantillo, D. Tantillo, Young J Hong, 2011, Journal of the American Chemical Society.

Oxidopyrylium-Alkene [5 + 2] Cycloaddition Conjugate Addition Cascade (C3) Sequences: Scope, Limitation, and Computational Investigations.

Henry B. Wedler, John R. Goodell, C. Hamaker, 2018, The Journal of organic chemistry.

Crystal Structure and Mechanistic Molecular Modeling Studies of Mycobacterium tuberculosis Diterpene Cyclase Rv3377c.

J. Siegel, J. Corn, T. Alber, 2020, Biochemistry.

Modes of inactivation of trichodiene synthase by a cyclopropane-containing farnesyldiphosphate analog.

Dean J Tantillo, D. Tantillo, Young J Hong, 2009, Organic & biomolecular chemistry.

Which is more likely in trichodiene biosynthesis: hydride or proton transfer?

Dean J Tantillo, D. Tantillo, Young J Hong, 2006, Organic letters.

Incommensurate phase of the organic Spin-Peierls compound (TMTTF)2PF6

D. Tantillo, Stuart E. Brown, W. Clark, 1999 .

First trans-eunicellane terpene synthase in bacteria.

Wenbo Ning, D. Adpressa, Baofu Xu, 2023, Chem.

Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID Archiving

J. McAlpine, Shao-Nong Chen, G. Pauli, 2016, The Journal of organic chemistry.

Mechanistic Insights into the Formation of the 6,10-Bicyclic Eunicellane Skeleton by the Bacterial Diterpene Synthase Bnd4.

Baofu Xu, D. Tantillo, J. Rudolf, 2021, Angewandte Chemie.

Post-transition state bifurcations induce dynamical detours in Pummerer-like reactions† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c8sc02653j

D. Tantillo, Stephanie R Hare, Ang Li, 2018, Chemical science.

Covalent hydration energies for purine analogs by quantum chemical methods

Dean J. Tantillo, Selina C. Wang, Peter A. Beal, 2010, J. Comput. Chem..

Matching active site and substrate structures for an RNA editing reaction.

D. Tantillo, P. Beal, Selina C Wang, 2009, Journal of the American Chemical Society.

Short interfering RNA guide strand modifiers from computational screening.

D. Tantillo, Yuxuan Zheng, P. Beal, 2013, Journal of the American Chemical Society.

Rational Design of RNA Editing Guide Strands: Cytidine Analogs at the Orphan Position.

A. Fisher, D. Tantillo, P. Beal, 2021, Journal of the American Chemical Society.

The energetic viability of an unexpected skeletal rearrangement in cyclooctatin biosynthesis.

D. Tantillo, Y. Hong, 2015, Organic & biomolecular chemistry.

Bicyclobutonium ions in biosynthesis--interconversion of cyclopropyl-containing sterols from orchids.

Dean J Tantillo, D. Tantillo, J. Giner, 2015, Journal of the American Chemical Society.

Synthesis of 2H-pyrroles via the 1,3-dipolar cycloaddition reaction of nitrile ylides with acrylamides

M. Olmstead, D. Tantillo, M. Kurth, 2006 .

Exploiting the Potential of Meroterpenoid Cyclases to Expand the Chemical Space of Fungal Meroterpenoids.

I. Abe, M. Fujita, J. Porco, 2020, Angewandte Chemie.

Traversing Biosynthetic Carbocation Landscapes in the Total Synthesis of Andrastin and Terretonin Meroterpenes.

D. Tantillo, Gong Xu, T. Maimone, 2017, Angewandte Chemie.

Brother versus brother: competitive stabilization of carbocationic centers by flanking cyclopropanes and π‐systems

M. Siebert, D. Tantillo, 2007 .

Enzyme inhibition by hydroamination: design and mechanism of a hybrid carmaphycin-syringolin enone proteasome inhibitor.

B. Moore, W. Gerwick, M. Groll, 2014, Chemistry & biology.

Substituent effects on tandem alkenyl migration/electrophilic aromatic substitution reactions: a theoretical study.

D. Tantillo, Selina C Wang, 2007, The Journal of organic chemistry.

A highly selective rearrangement of a housane-derived cation radical: an electrochemically mediated transformation.

R. Little, D. Tantillo, Selina C Wang, 2007, The Journal of organic chemistry.

The many roles of quantum chemical predictions in synthetic organic chemistry.

Dean J Tantillo, Quynh Nhu N Nguyen, D. Tantillo, 2014, Chemistry, an Asian journal.

Caryolene-forming carbocation rearrangements

D. Tantillo, Q. N. Nguyen, 2013, Beilstein journal of organic chemistry.

Effects of electrostatic drag on the velocity of hydrogen migration - pre- and post-transition state enthalpy/entropy compensation.

D. Tantillo, Dezhan Chen, Shu-sen Chen, 2020, Physical chemistry chemical physics : PCCP.

Pentalenene formation mechanisms redux.

D. Tantillo, D. Willenbring, Michael W. Lodewyk, 2014, Organic & biomolecular chemistry.

Triple shifts and thioether assistance in rearrangements associated with an unusual biomethylation of the sterol side chain.

D. Tantillo, J. Giner, Y. Hong, 2013, The Journal of organic chemistry.

Quantum chemical dissection of the classic terpinyl/pinyl/bornyl/camphyl cation conundrum-the role of pyrophosphate in manipulating pathways to monoterpenes.

D. Tantillo, Y. Hong, 2010, Organic & biomolecular chemistry.

A potential energy surface bifurcation in terpene biosynthesis.

D. Tantillo, Y. Hong, 2009, Nature chemistry.

Recent excursions to the borderlands between the realms of concerted and stepwise: carbocation cascades in natural products biosynthesis

D. Tantillo, 2008 .

Crystal Structures of Orotidine Monophosphate Decarboxylase: Does the Structure Reveal the Mechanism of Nature's Most Proficient Enzyme?

K. Houk, D. Tantillo, Jeehiun K. Lee, 2001, Chembiochem : a European journal of chemical biology.

A tangled web—interconnecting pathways to amorphadiene and the amorphene sesquiterpenes

D. Tantillo, Y. Hong, 2010 .

Experimental and computational mechanistic investigation of chlorocarbene additions to bridgehead carbene-anti-Bredt systems: noradamantylcarbene-adamantene and adamantylcarbene-homoadamantene.

D. Tantillo, Stephanie R Hare, D. C. Merrer, 2015, The Journal of organic chemistry.

Correction: Dynamic behavior of rearranging carbocations – implications for terpene biosynthesis

D. Tantillo, Stephanie R Hare, 2017, Beilstein journal of organic chemistry.

Formation of the Unusual Semivolatile Diterpene Rhizathalene by the Arabidopsis Class I Terpene Synthase TPS08 in the Root Stele Is Involved in Defense against Belowground Herbivory[W]

J. Tokuhisa, M. Vaughan, D. Tholl, 2013, Plant Cell.

Terpene Synthase TPS 08 in the Root Stele Is Involved in Defense against Belowground Herbivory

Donnell, J. Tokuhisa, M. Vaughan, 2013 .

Tension between Internal and External Modes of Stabilization in Carbocations Relevant to Terpene Biosynthesis: Modulating Minima Depth via C-H···π Interactions.

D. Tantillo, Y. Hong, 2015, Organic letters.

Remote substituent effects upon the rearrangements of housane cation radicals.

R. Little, D. Tantillo, James B. Gerken, 2005, The Journal of organic chemistry.

Does Nature Know Best? Pericyclic Reactions in the Daphniphyllum Alkaloid-Forming Cation Cascade.

D. Tantillo, 2016, Organic letters.

Comparative transcriptomics and metabolomics reveal specialized metabolite drought stress responses in switchgrass (Panicum virgatum)

R. Last, P. Zerbe, D. Tantillo, 2022, bioRxiv.

Predicting hydration propensities of biologically relevant α-ketoamides.

Henry B. Wedler, D. Tantillo, Ryan Pemberton, 2015, Bioorganic & medicinal chemistry letters.

Theozymes and compuzymes: theoretical models for biological catalysis.

K N Houk, K. Houk, D. Tantillo, 1998, Current opinion in chemical biology.

Importance of Noncovalent Interactions Involving Sulfur Atoms in Thiopeptide Antibiotics─Glycothiohexide α and Nocathiacin I.

D. Tantillo, Volga Kojasoy, 2023, The journal of physical chemistry. A.

Deceptive Complexity in Formation of Cleistantha-8,12-diene.

Jeroen S. Dickschat, R. Peters, D. Tantillo, 2022, Organic letters.

Predicting Rearrangement-Competent Terpenoid Oxidation Levels.

D. Tantillo, Christina H. McCulley, 2020, Journal of the American Chemical Society.

Mechanistically informed predictions of binding modes for carbocation intermediates of a sesquiterpene synthase reaction

J. Siegel, D. Tantillo, S. Bertolani, 2016, Chemical science.

Modulation of inherent dynamical tendencies of the bisabolyl cation via preorganization in epi-isozizaene synthase† †Electronic supplementary information (ESI) available: Movies of representative trajectories, structures of all relevant stationary points, table of electronic and free energies, relat

Dean J. Tantillo, D. Tantillo, Ryan Pemberton, 2015, Chemical science.

Nonamethylcyclopentyl cation rearrangement mysteries solved.

P. Schleyer, D. Tantillo, 2013, Organic letters.

Theoretical assessment of the viability of thermal [2+2] processes for formation of plumisclerin A

D. Tantillo, J. G. Harrison, V. Sio, 2012 .

Mechanistic possibilities for oxetane formation in the biosynthesis of Taxol’s D ring

D. Tantillo, D. Willenbring, 2008 .

Questions in natural products synthesis research that can (and cannot) be answered using computational chemistry.

Dean J Tantillo, D. Tantillo, 2018, Chemical Society reviews.

Elucidating Substrate Promiscuity within the FabI Enzyme Family.

Ilias Tagkopoulos, Dean J Tantillo, Justin B. Siegel, 2017, ACS chemical biology.

Effects of Helix Macrodipole and Local Interactions on Catalysis of Acyl Transfer by α-Helical Peptides

D. Tantillo, Michael W. Lodewyk, Silvia Bezer, 2015 .

Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody‐catalyzed ester hydrolysis

Dean J. Tantillo, K. N. Houk, K. Houk, 2002, J. Comput. Chem..

Canonical binding arrays as molecular recognition elements in the immune system: tetrahedral anions and the ester hydrolysis transition state.

K. Houk, D. Tantillo, 2001, Chemistry & biology.

Potential for Ladderane (Bio)synthesis from Oligo-Cyclopropane Precursors

D. Tantillo, Shu-sen Chen, 2020, ACS omega.

Theoretical studies on synthetic and biosynthetic oxidopyrylium-alkene cycloadditions: pericyclic pathways to intricarene.

D. Tantillo, Selina C Wang, 2008, The Journal of organic chemistry.

Sigmatropic shifts and cycloadditions on neutral, cationic, and anionic pentadienyl+butadiene potential energy surfaces

D. Tantillo, Dustin H. Nouri, 2008 .

Inherent dynamical preferences in carbocation rearrangements leading to terpene natural products

D. Tantillo, Ryan Pemberton, Y. Hong, 2013 .

Experimental and Theoretical Investigation of the Synchronicity of Ambident Silyloxypyrone-Based (5 + 2) Cycloadditions.

John R. Goodell, D. Tantillo, T. Mitchell, 2023, The Journal of organic chemistry.

Mechanism of triflimide-catalyzed [3,3]-sigmatropic rearrangements of N-allylhydrazones—predictions and experimental validation

R. J. Thomson, D. Tantillo, O. Gutierrez, 2013 .

[3,3]-Sigmatropic shifts of N-allylhydrazones: quantum chemical comparison of concerted and radical cation pathways.

M. Siebert, D. Tantillo, 2008, Organic letters.

Comparison of (5 + 2) Cycloadditions Involving Oxidopyrylium and Oxidopyridinium Ions: Relative Reactivities.

D. Tantillo, Yining Lu, 2021, The Journal of organic chemistry.

Ex Vivo Analysis of Tryptophan Metabolism Using 19F NMR.

D. E. Olson, Chun-Yi Wu, Carla M. Saunders, 2019, ACS chemical biology.

Biological production of 2-butanone in Escherichia coli.

S. Atsumi, D. Tantillo, H. Yoneda, 2014, ChemSusChem.

C–H⋯π interactions as modulators of carbocation structure – implications for terpene biosynthesis

D. Tantillo, Y. Hong, 2013 .

Identification and optimization of short helical peptides with novel reactive functionality as catalysts for acyl transfer by reactive tagging.

Stephen J. Lee, D. Tantillo, Michael W. Lodewyk, 2014, Organic & biomolecular chemistry.

Synthesis and Application of Constrained Amidoboronic Acids Using Amphoteric Boron-Containing Building Blocks.

A. Yudin, C. Schofield, D. Tantillo, 2021, The Journal of organic chemistry.

Biosynthesis via Carbocations: Theoretical Studies on Terpene Formation

D. Tantillo, 2011 .

The need for enzymatic steering in abietic acid biosynthesis: gas-phase chemical dynamics simulations of carbocation rearrangements on a bifurcating potential energy surface.

Dean J Tantillo, Jiaxu Zhang, M. Siebert, 2011, Journal of the American Chemical Society.

Development of Potent Inhibitors of the Human Microsomal Epoxide Hydrolase

J. Siegel, B. Hammock, C. Morisseau, 2020, European journal of medicinal chemistry.

Computer-Aided Drug Design for Undergraduates

Rebecca L. Davis, J. Siegel, Carla M. Saunders, 2019, Journal of Chemical Education.

Visually impaired researchers get their hands on quantum chemistry: application to a computational study on the isomerization of a sterol

Gert Vriend, Valère Lounnas, Henry B. Wedler, 2014, Journal of Computer-Aided Molecular Design.

Nobody Can See Atoms: Science Camps Highlighting Approaches for Making Chemistry Accessible to Blind and Visually Impaired Students

Christian S. Hamann, Rebecca L. Davis, Henry B. Wedler, 2014 .

Applied Computational Chemistry for the Blind and Visually Impaired.

Christian S. Hamann, Rebecca L. Davis, Henry B. Wedler, 2012 .

Nonclassical carbocations as C-H hydrogen bond donors.

D. Tantillo, Mihaela D. Bojin, 2006, The journal of physical chemistry. A.

Pericyclic or Pseudopericyclic? The Case of an Allylic Transposition in the Synthesis of a Saccharin Derivative

D. Tantillo, Stephanie R Hare, 2017 .

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics

O. Fiehn, T. Kind, D. Tantillo, 2022, J. Chem. Inf. Model..

Quantum Chemical Prediction of Electron Ionization Mass Spectra of Trimethylsilylated Metabolites.

O. Fiehn, T. Kind, D. Tantillo, 2022, Analytical chemistry.

Applied Theoretical Organic Chemistry

D. Tantillo, 2018 .

The Construction of Two-Dimensional Potential Energy Surfaces of Reactions with Post-Transition State Bifurcations.

Chao‐Ping Hsu, D. Tantillo, Hsiao‐Han Chuang, 2020, Journal of chemical theory and computation.

Theoretical Studies on NG-Hydroxy-l-arginine and Derived Radicals: Implications for the Mechanism of Nitric Oxide Synthase

K. Houk, B. Hoffman, J. Fukuto, 2000 .

Pushing the limits of concertedness. A waltz of wandering carbocations† †Electronic supplementary information (ESI) available: Cartesian coordinates, electronic energies and the number of imaginary frequencies for all the structures reported in this work; also full ref. 66. See DOI: 10.1039/c8sc0356

C. López, D. Tantillo, Olalla Nieto Faza, 2018, Chemical science.

Wiggling and Jiggling

D. Tantillo, 2019, American Scientist.

The influence of intramolecular sulfur-lone pair interactions on small-molecule drug design and receptor binding.

D. Tantillo, B. M. Hudson, E. Nguyen, 2016, Organic & biomolecular chemistry.

Coupled Electrocyclization/Prototropic Shift in the Biosynthesis of Crotinsulidane Diterpenoids.

D. Tantillo, R. B. Campos, 2018, The Journal of organic chemistry.

Chromium Tricarbonyl–Coordinated Carbocations

K. Houk, D. Tantillo, C. Merlic, 2014 .

Attenuating and Supplanting Nonclassical Stabilization: Cr(CO)3-Complexed Benzonorbornenyl Cations

K. Houk, D. Tantillo, B. Hietbrink, 2000 .

Insight into the Mechanism of Phenylacetate Decarboxylase (PhdB), a Toluene‐Producing Glycyl Radical Enzyme

J. Keasling, A. Mukhopadhyay, H. Beller, 2019, Chembiochem : a European journal of chemical biology.

Viability of dodecahedrane-forming radical polycyclizations.

D. Tantillo, Selina C Wang, 2017, Organic & biomolecular chemistry.

Transition-state complexation in palladium-promoted [3,3] sigmatropic shifts.

M. Siebert, D. Tantillo, 2007, Journal of the American Chemical Society.

Changes in charge distribution, molecular volume, accessible surface area and electronic structure along the reaction coordinate for a carbocationic triple shift rearrangement of relevance to diterpene biosynthesis.

Dean J Tantillo, Robert Ponec, R. Ponec, 2012, The journal of physical chemistry. A.

Carbocation rearrangements in aspernomine biosynthesis

Gregory Ho, D. Tantillo, Dustin H. Nouri, 2009 .

Computational Studies on the Mechanism of Orotidine Monophosphate Decarboxylase

D. Tantillo, Jeehiun K. Lee, 2003 .

Delocalization of charge and electron density in the humulyl cation—implications for terpene biosynthesis.

Dean J Tantillo, Trevor A Hamlin, T. Hamlin, 2015, The Journal of organic chemistry.

Lessons in Strain and Stability: An Enantioselective Synthesis of (+)-[5]-Ladderanoic Acid.

D. Tantillo, Erin N. Hancock, E. Kuker, 2019, Angewandte Chemie.

Biosynthesis of the microtubule-destabilizing diterpene pseudolaric acid B from golden larch involves an unusual diterpene synthase

O. Fiehn, S. Mafu, J. Bohlmann, 2017, Proceedings of the National Academy of Sciences.

Fickle hexadienes. Manipulating the relative energies of chairlike and boatlike transition structures for the cope rearrangement.

R. Hoffmann, D. Tantillo, 2002, Journal of Organic Chemistry.

Systematic Functional Analysis of Active-Site Residues in l-Threonine Dehydrogenase from Thermoplasma volcanium

J. Siegel, D. Tantillo, T. E. O’Brien, 2017, ACS omega.

A waltz of wandering carbocations †

O. N. Faza, C. López, D. Tantillo, 2019 .

Dynamic Effects on Migratory Aptitudes in Carbocation Reactions.

D. Tantillo, Zhitao Feng, 2021, Journal of the American Chemical Society.

Assessing Alkene Reactivity toward Cytochrome P450-Mediated Epoxidation through Localized Descriptors and Regression Modeling

J. Siegel, D. Tantillo, Phillip W. Gingrich, 2022, J. Chem. Inf. Model..

Divergent Asymmetric Synthesis of Panowamycins, TM-135, and Veramycin F using C-H Insertion with Donor/Donor Carbenes.

J. Fettinger, D. Tantillo, J. Shaw, 2022, Angewandte Chemie.

Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control†

Jun Li, D. Tantillo, Zhitao Feng, 2020, Chemical science.

Modulating Escape Channels of Cycloheptatrienyl Rhodium Carbenes To Form Semibullvalene.

D. Tantillo, Croix J. Laconsay, 2023, The Journal of organic chemistry.

On a unified theory of acids and bases: Hasok Chang, Eric R. Scerri, modern theoretical chemistry, and the philosophy of chemistry

J. I. Seeman, D. Tantillo, 2023, Foundations of Chemistry.

Correlation of Biological Activity with Active Site Binding Modes of Geminal Disulfone HIV‐1 Integrase Inhibitors

D. Tantillo, J. Gervay-Hague, D. Meadows, 2006, ChemMedChem.

---Designing an Apparently Orbital-Symmetry-Forbidden [3s,5s]-Sigmatropic Shift through Transition-State Complexation and Stereoelectronic Effects.

D. Tantillo, Yusef G Ahmed, 2023, Angewandte Chemie.

Selective stabilization of transition state structures for cope rearrangements of semibullvalene and barbaralane through interactions with halogens.

D. Tantillo, Selina C Wang, 2007, The journal of physical chemistry. A.

Disrotatory and Conrotatory Transition Structures for the Fe(CO)3-Templated Rearrangement of Methylenecyclopropane to Trimethylenemethane

R. Hoffmann, D. Tantillo, A. K. Carpenter, 2001 .

Synthesis of spiro-fused pyrazolidoylisoxazolines.

D. Tantillo, M. Kurth, K. Guggenheim, 2011, The Journal of organic chemistry.

Visualization without Vision – How Blind and Visually Impaired Students and Researchers Engage with Molecular Structures

Henry B. Wedler, D. Tantillo, Croix J. Laconsay, 2020, The Journal of Science Education for Students with Disabilities.

Viability of Nonclassical Carbocations Proposed as Intermediates in the Biosynthesis of Atiserene, Beyerene, Kaurene, and Trachylobane Diterpenes

D. Tantillo, Y. Hong, 2014 .

How Cyclobutanes Are Assembled in Nature — Insights from Quantum Chemistry

D. Tantillo, Y. Hong, 2014 .

Orotidine Monophosphate Decarboxylase: A Mechanistic Dialogue

M. Blomberg, D. Tantillo, Jeehiun K. Lee, 2010 .

Through-Space, Lone-Pair Promoted Aromatic Substitution: A Relay Mechanism Can Beat Out Direct Activation.

D. Tantillo, T. Lectka, M. Siegler, 2023, Chemistry.

Nonclassical ammonium ions as intermediates in cinchona alkaloid rearrangements?

D. Tantillo, Michael W. Lodewyk, 2020, Chirality.

D. Tantillo, Ryan Pemberton, Krystina C. Ho, 2015, Chemical science.

Prediction of a new pathway to presilphiperfolanol.

D. Tantillo, Selina C Wang, 2008, Organic letters.

Perturbing the structure of the 2-norbornyl cation through C-H...N and C-H...pi interactions.

D. Tantillo, Y. Hong, 2007, Journal of Organic Chemistry.

Formation of beyerene, kaurene, trachylobane, and atiserene diterpenes by rearrangements that avoid secondary carbocations.

D. Tantillo, Y. Hong, 2010, Journal of the American Chemical Society.

How many secondary carbocations are involved in the biosynthesis of avermitilol?

D. Tantillo, Y. Hong, 2011, Organic Letters.

Is a 1,4-Alkyl Shift Involved in the Biosynthesis of Ledol and Viridiflorol?

D. Tantillo, Y. Hong, 2017, The Journal of organic chemistry.

Catalyst-Controlled Regiodivergence in Rearrangements of Indole-Based Onium Ylides.

D. Tantillo, Wangqing Kong, U. Tambar, 2021, Journal of the American Chemical Society.

Aqueous reactions of organic triplet excited states with atmospheric alkenes

D. Tantillo, C. Anastasio, B. M. Hudson, 2018, Atmospheric Chemistry and Physics.

Predicting cyclic peptide chemical shifts using quantum mechanical calculations

Dean J. Tantillo, Serge Zaretsky, Andrei K. Yudin, 2014 .

The influence of intramolecular sulfur-lone pair interactions on small-molecule drug design and receptor binding.

D. Tantillo, B. M. Hudson, E. Nguyen, 2016, Organic & biomolecular chemistry.

A Shapeshifting Roadmap for Polycyclic Skeletal Evolution.

D. Tantillo, T. Maimone, Croix J. Laconsay, 2023, Journal of the American Chemical Society.

Switching on a Nontraditional Enzymatic Base - Deprotonation by Serine in the ent-Kaurene Synthase from Bradyrhizobium japonicum.

J. Siegel, Meirong Jia, R. Peters, 2019, ACS catalysis.

Dynamic effects on organic reactivity—Pathways to (and from) discomfort

D. Tantillo, 2021 .

Total synthesis of oxidized welwitindolinones and (-)-N-methylwelwitindolinone C isonitrile.

D. Tantillo, Michael W. Lodewyk, N. Garg, 2012, Journal of the American Chemical Society.

Prediction of a new pathway to presilphiperfolanol.

D. Tantillo, Selina C Wang, 2008, Organic letters.

Insight into neofunctionalization of 2,3-oxidosqualene cyclases in B,C-ring-opened triterpene biosynthesis in quinoa.

Ancheng C. Huang, D. Tantillo, Qian Zhou, 2023, The New phytologist.

A potential energy surface bifurcation in terpene biosynthesis.

D. Tantillo, Y. Hong, 2009, Nature chemistry.

Catalytic asymmetric cationic shifts of aliphatic hydrocarbons

D. Tantillo, M. Leutzsch, Croix J. Laconsay, 2024, Nature.

The correct structure of aquatolide-experimental validation of a theoretically-predicted structural revision.

J. Rita, M. Olmstead, D. Tantillo, 2012, Journal of the American Chemical Society.

Biomimetic Platinum-Promoted Polyene Polycyclizations: Influence of Alkene Substitution and Pre-cyclization Conformations.

D. Tantillo, Michael J. Geier, B. M. Hudson, 2017, Journal of the American Chemical Society.

Borane-Catalyzed C-F Bond Functionalization of gem-Difluorocyclopropenes Enables the Synthesis of Orphaned Cyclopropanes.

D. Tantillo, Wangxin Kong, Sidney M. Wilkerson-Hill, 2023, Journal of the American Chemical Society.

Evaluating the Accuracy of the QCEIMS Approach for Computational Prediction of Electron Ionization Mass Spectra of Purines and Pyrimidines

O. Fiehn, Lee‐Ping Wang, T. Kind, 2022, Metabolites.

The mechanism of the reaction between an aziridine and carbon dioxide with no added catalyst

D. Tantillo, J. Hein, A. Pinhas, 2018 .

Viability of dodecahedrane-forming radical polycyclizations.

D. Tantillo, Selina C Wang, 2017, Organic & biomolecular chemistry.

Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity.

D. Tantillo, Shunyang Wang, Wentao Guo, 2024, Nature chemistry.

Charge ordering in the TMTTF family of molecular conductors

Brown, Alavi, Chow, 2000, Physical review letters.

Computational approaches to predicting the impact of novel bases on RNA structure and stability.

Jason G. Harrison, D. Tantillo, P. Beal, 2013, ACS chemical biology.

Mechanism of a No-Metal-Added Heterocycloisomerization of Alkynylcyclopropylhydrazones: Synthesis of Cycloheptane-Fused Aminopyrroles Facilitated by Copper Salts at Trace Loadings.

D. Tantillo, J. Hein, Sidney M. Wilkerson-Hill, 2017, Journal of the American Chemical Society.

Cytochrome P450 Mediated Cyclization in Eunicellane Derived Diterpenoid Biosynthesis.

D. Tantillo, Liao-Bin Dong, Zining Li, 2023, Angewandte Chemie.

Biomimetic total synthesis of santalin Y.

D. Trauner, D. Tantillo, Ryan Pemberton, 2015, Angewandte Chemie.

The value of safety and practicality: Recommendations for training disabled students in the sciences with a focus on blind and visually impaired students in chemistry laboratories

Julian D. Shaw, Debbie M. Decker, Henry B. Wedler, 2016 .

The viability of nitrone-alkene (3 + 2) cycloadditions in alkaloid biosynthesis.

D. Tantillo, Ryan Pemberton, Krystina C. Ho, 2014, The Journal of organic chemistry.

How cyclobutanes are assembled in nature--insights from quantum chemistry.

D. Tantillo, Y. Hong, 2014, Chemical Society reviews.