Publications

88) "Homologation of Alkenyl Carbonyls via a Cyclopropanation/Light-Mediated Selective C-C Cleavage Strategy"
T. V. T. Nguyen, D. K. Brownsey, A. Bossonnet, M.D. Wodrich, J. Waser
Angewandte Chemie International Edition 2024, DOI:10.1002/anie.202417719. [LINK]

87) "Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States"
R. Laplaza, M.D. Wodrich, C. Corminboeuf
Journal of Physical Chemistry Letters 2024, 15, 7363-7370. [LINK]

86) "Microkinetic Molecular Volcano Plots for Enhanced Catalyst Selectivity and Activity Predictions"
T. Worakul, R. Laplaza, S. Das, M.D. Wodrich, C. Corminboeuf
ACS Catalysis 2024, 14, 9829-9839. [LINK]

85) "Reaction-agnostic Featurization of Bidentate Ligands for Bayesian Ridge Regression of Enantioselectivity"
A. A. Schoepfer, R. Laplaza, M.D. Wodrich, J. Waser, C. Corminboeuf
ACS Catalysis 2024, 14, 9302-9312. [LINK]

84) "Accessing Elusive σ-type Cyclopropenium Cation Equivalents through Redox Gold Catalysis"
X. Li, M.D. Wodrich, J. Waser
Nature Chemistry 2024, 16, 901-912. [LINK]

83) "From Organic Fragments to Photoswitchable Catalysts: The OFF-ON Structural Repository for Transferable Kernel-Based Potentials"
F. Célerse, M.D. Wodrich, S. Vela, S. Gallarati, R. Fabregat, V. Juraskova, C. Corminboeuf
Journal of Chemical Information and Modeling 2024, 64, 1201-1212. [LINK]

82) "Catalytic Enantioselective Reductive Eschenmoser-Claisen Rearrangements"
G. Zhang, M.D. Wodrich, N. Cramer
Science 2024, 383, 395-401. [LINK]

81) "Nickel-catalyzed Direct Stereoselective α-Allylation of Ketones with Non-conjugated Dienes"
Y.-X. Cao, M.D. Wodrich, N. Cramer
Nature Communications 2023, 14, 7640. [LINK]

80) "Photocatalyzed [2σ 2σ] and [2σ 2π] Cycloadditions for the Synthesis of Bicycle[3.1.1]heptanes and 5- or 6-Membered Carbocycles"
T. V. T. Nguyen, A. Bossonnet, M.D. Wodrich, J. Waser
Journal of the American Chemical Society 2023, 145, 25411-25421. [LINK]

79) "Reply to Comment on 'Physics-Based Representations for Machine Learning Properties of Chemical Reactions'"
P. van Gerwen, M.D. Wodrich, R. Laplaza, C. Corminboeuf
Machine Learning: Science and Technology 2023, 4, 048002. [LINK]

78) "Donor-Acceptor Aminocyclobutane Monoesters: Synthesis and Silylium-Catalyzed (4 2) Annulation with Indoles"
E. G. L. Robert, V. Pirenne, M.D. Wodrich, J. Waser
Angewandte Chemie International Edition 2023, 62, e202302420. [LINK]

77) "Toward in silico Catalyst Optimization"
M.D. Wodrich, R. Laplaza, N. Cramer, M. Reiher, C. Corminboeuf
Chimia 2023, 77, 139-143. [LINK]

76) "X-Ray and NMR Structural Data of Ethynylbenziodoxolones (EBXs) Reagents and Their Analogues"
E. Le Du, N. P. Ramirez, S. Nicolai, R. Scopelliti, F. Fadaei-Tirani, M.D. Wodrich, D. Prasad Hari, J. Waser
Helvetica Chimica Acta 2023, 106, e202200175. [LINK]

75) "Theory-Guided Development of Homogenous Catalysts for the Reduction of CO2 to Formate, Formaldehyde, and Methanol Derivatives"
H. H. Cramer, S. Das, M.D. Wodrich, C. Corminboeuf, C. Werlé, W. Leitner
Chemical Science 2023, 14, 2799-2807. [LINK]

74) "Substrate-Controlled C-H or C-C Alkynylation of Cyclopropanes: Generation of Aryl Radical Cations by Direct Light Activation of Hypervalent Iodine Reagents"
T. V. T. Nguyen, M.D. Wodrich, J. Waser
Chemical Science 2022, 13, 12831-12839. [LINK]

73) "Physics-Based Representations for Machine Learning Properties of Chemical Reactions"
P. van Gerwen, A. Fabrizio, M.D. Wodrich, C. Corminboeuf
Machine Learning: Science and Technology 2022, 3, 045005. [LINK]

72) "Constructing and Interpreting Volcano Plots and Activity Maps to Navigate Homogeneous Catalyst Landscapes"
R. Laplaza, S. Das, M.D. Wodrich, C. Corminboeuf
Nature Protocols 2022, 17, 2550-2569. [LINK]

71) "The (Not So) Simple Prediction of Enantioselectivity - A Pipeline for High-Fidelity Computations"
R. Laplaza, J.-G. Sobez, M.D. Wodrich, M. Reiher, C. Corminboeuf
Chemical Science 2022, 13, 6858-6864. [LINK]

70) "Mapping Catalyst-Solvent Interplay in Competing Carboamination/Cyclopropanation Reactions"
M.D. Wodrich, M. Chang, S. Gallarati, L. Wozniak, N. Cramer, C. Corminboeuf
Chemistry - A European Journal 2022, 28, e202200399. [LINK]

69) "Methoxycyclization of 1,5-Enynes by Coinage Metal Catalysts: Is Gold Always Superior?"
M.D. Wodrich, C. Corminboeuf
Helvetica Chimica Acta 2021, 104, e2100134. [LINK]

68) "Structure and Reactivity of N-Heterocyclic Alkynyl Hypervalent Iodine Reagents"
E. Le Du, T. Duhail, M.D. Wodrich, R. Scopelliti, F. Fadaei-Tirani, E. Anselmi, E. Magnier, J. Waser
Chemistry - A European Journal 2021, 27, 10979-10986. [LINK]

67) "Reaction-Based Machine Learning Representations for Predicting the Enantioselectivity of Organocatalysts"
S. Gallarati, R. Fabregat, R. Laplaza, S. Bhattacharjee, M.D. Wodrich, C. Corminboeuf
Chemical Science 2021, 12, 6879-6889. [LINK]

66) "Diversifying Metal-Ligand Cooperative Catalysis in Semi-Synthetic [Mn]-Hydrogenases"
H. Pan, G. Huang, M.D. Wodrich, F. Fadaei Tirani, K. Ataka, S. Shima, X. Hu
Angewandte Chemie International Edition 2021, 60, 13350-13357. [LINK]

65) "The Genesis of Molecular Volcano Plots"
M.D. Wodrich, B. Sawatlon, M. Busch, C. Corminboeuf
Accounts of Chemical Research 2021, 54, 1107-1117. [LINK]

64) "Low-Temperature Intramolecular [4 2] Cycloaddition of Allenes with Arenas for the Synthesis of Diene Ligands"
D. Prasad Hari, G. Pisella, M.D. Wodrich, A. V. Tsymbal, F. Fadaei Tirani, R. Scopelliti, J. Waser
Angewandte Chemie International Edition 2021, 60, 5475-5481. [LINK]

63) "Probing Substrate Scope with Molecular Volcanoes"
B. Sawatlon, M.D. Wodrich, C. Corminboeuf
Organic Letters 2020, 22, 7936-7941. [LINK]

62) "Data-Powered Augmented Volcano Plots for Homogeneous Catalysis"
M.D. Wodrich, A. Fabrizio, B. Meyer, C. Corminboeuf
Chemical Science 2020, 11, 12070-12080. [LINK]

61) "Data-Driven Advancement of Homogeneous Nickel Catalyst Activity for Aryl-Ether Cleavage"
M. Cordova, M.D. Wodrich, B. Meyer, B. Sawatlon, C. Corminboeuf
ACS Catalysis 2020, 10, 7021-7031. [LINK]

60) "Functional Models of the Nickel Pincer Nucleotide Cofactor of Lactate Racemase"
R. Shi, M.D. Wodrich, H.-J. Pan, F. Fadaei Tirani, X. Hu
Angewandte Chemie International Edition 2019, 58, 16869-16872. [LINK]

59) "The Atomic-Resolution Crystal Structure of Activated [Fe]-Hydrogenase"
G. Huang, T. Wagner, M.D. Wodrich, K. Ataka, E. Bill, U. Ermler, X. Hu, S. Shima
Nature Catalysis 2019, 2, 537-543. [LINK]

58) "A Catalytically Active [Mn]-Hydrogenase Incorporating a Non-Native Metal Cofactor"
H.-J. Pan, G. Huang, M.D. Wodrich, F. Fadaei Tirani, K. Ataka, S. Shima, X. Hu
Nature Chemistry 2019, 11, 669-675. [LINK]

57) "Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies"
M.D. Wodrich, B. Sawatlon, E. Solel, S. Kozuch, C. Corminboeuf
ACS Catalysis 2019, 9, 5716-5725. [LINK]

56) "Data Mining the C-C Cross-Coupling Genome"
B. Sawatlon, M.D. Wodrich, B. Meyer, A. Fabrizio, C. Corminboeuf
ChemCatChem 2019, 11, 4096-4107. [LINK]

55) "Stereoselective Synthesis of Alkyl-, Aryl-, Vinyl- and Alkynyl-Substituted Z-Enamides and Enol Ethers"
P. Caramenti, N. Declas, R. Tessier, M.D. Wodrich, J. Waser
Chemical Science 2019, 10, 3223-3230. [LINK]

54) "Mild Complexation Protocol for Chiral CpxRh and Ir Complexes Suitable for in situ Catalysis"
B. Audic, M.D. Wodrich, N. Cramer
Chemical Science 2019, 10, 781-787. [LINK]

53) "Unraveling Metal/Pincer Ligand Effects in the Catalytic Hydrogenation of Carbon Dioxide to Formate"
B. Sawatlon, M.D. Wodrich, C Corminboeuf
Organometallics 2018, 37, 4568-4575. [LINK]

52) "Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction"
M.D. Wodrich, M. Busch, C. Corminboeuf
Helvetica Chimica Acta 2018, 101, e1800107. [LINK]

51) "Axially Chiral Dibenzazepinones via a Pd(0)-Catalyzed Atropo-enantioselective C-H Arylation"
C.G. Newton, E. Branconi, J. Kuziola, M.D. Wodrich, N. Cramer
Angewandte Chemie International Edition 2018, 57, 11040-11044. [LINK]

50) "Natural Inspirations for Metal-Ligand Cooperative Catalysis"
M.D. Wodrich, X. Hu
Nature Reviews Chemistry 2018, 2, 0099. [LINK]

49) "Improving the Thermodynamic Profiles of Potential Suzuki-Miyaura Cross-Coupling Catalysts by Altering the Electrophilic Coupling Component"
M. Busch, M.D. Wodrich, C. Corminboeuf
ChemCatChem 2018, 10, 1592-1597. [LINK]

48) "On the Generality of Molecular Volcano Plots"
M.D. Wodrich, B. Sawatlon, M. Busch, C. Corminboeuf
ChemCatChem 2018, 10, 1586-1591. [LINK]

47) "One-Step Multigram-Scale Biomimetic Synthesis of Psguadial B"
C.G. Newton, D.N. Tran, M.D. Wodrich, N. Cramer
Angewandte Chemie International Edition 2017, 56, 13776-13780. [LINK]

46) "A β-Carbon Elimination Strategy for Convenient in situ Access to Cyclopentadienyl Metal Complexes"
G. Smits, B. Audic, M.D. Wodrich, C. Corminboeuf, N. Cramer
Chemical Science 2017, 8, 7174-7179. [LINK]

45) "A Generalized Picture of C-C Cross-Coupling"
M. Busch, M.D. Wodrich, C. Corminboeuf
ACS Catalysis 2017, 7, 5643-5653. [LINK]

44) "Nickel Pincer Model of the Active Site of Lactate Racemase Involves Ligand Participation in Hydride Transfer"
T. Xu, M.D. Wodrich, R. Scopelliti, C. Corminboeuf, X. Hu
Proceedings of the National Academy of Sciences 2017, 114, 1242-1245. [LINK]

43) "A Monometallic Iron(I) Organoferrate"
F.E. Zhurkin, M.D. Wodrich, X. Hu
Organometallics 2017, 36, 499-501. [LINK]

42) "Room Temperature Decarboxylative Cyanation of Carboxylic Acids using Photoredox Catalysis and Cyanobenziodoxolones: A Divergent Mechanism Compared to Alkynylation"
F. Le Vaillant, M.D. Wodrich, J. Waser
Chemical Science 2017, 8, 1790-1800. [LINK]

41) "Neutral Aminyl Radicals Derived from Azoimidazolium Dyes"
L.Y.M. Eymann, A.G. Tskhovrebov, A. Sienkiewicz, J.L. Bila, I. Zivkovic, H.M. Ronnow, M.D. Wodrich, L. Vannay, C. Corminboeuf, P. Pattison, E. Solari, R. Scopelliti, K. Severin
Journal of the American Chemical Society 2016, 138, 15126-15129. [LINK]

40) "Accessing and Predicting the Kinetic Profiles of Homogeneous Catalysts from Volcano Plots"
M.D. Wodrich, M. Busch, C. Corminboeuf
Chemical Science 2016, 7, 5723-5735. [LINK]

39) "A Functional Model of [Fe]-Hydrogenase"
T. Xu, C.-J.M. Yin, M.D. Wodrich, S. Mazza, K.M. Schultz, R. Scopelliti, X. Hu
Journal of the American Chemical Society 2016, 138, 3270-3273. [LINK]

38) "Alkynylation of Thiols with Ethynylbenziodoxolone (EBX) Reagents: α- or β- π-Addition?"
M.D. Wodrich, P. Caramenti, J. Waser
Organic Letters 2016, 18, 60-63. [LINK]

37) "Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry"
R. Petraglia, A. Nicolai, M.D. Wodrich, M. Ceriotti, C. Corminboeuf
Journal of Computational Chemistry 2016, 37, 83-92. Festschrift in Memory of Paul von Ragué Schleyer. [LINK]

36) "Reconstitution of [Fe]-Hydrogenase using Model Complexes"
S. Shima, D. Chen, T. Xu, M.D. Wodrich, T. Fujishiro, K.M. Schultz, J. Kahnt, K. Ataka, X.L. Hu
Nature Chemistry 2015, 7, 995-1002. [LINK]

35) "Linear Scaling Relationships and Volcano Plots in Homogeneous Catalysis - Revisiting the Suzuki Reaction"
M. Busch, M.D. Wodrich, C. Corminboeuf
Chemical Science 2015, 6, 6754-6761. [LINK]

34) "Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2 Activation: Insights from Computation"
K.A. Murray, M.D. Wodrich, X.L. Hu, C. Corminboeuf
Chemistry - A European Journal 2015, 21, 3987-3996. [LINK]

33) "General and Practical Formation of Thiocyanates from Thiols"
R. Frei, T. Courant, M.D. Wodrich, J. Waser
Chemistry - A European Journal 2015, 21, 2662-2668. [LINK]

32) "Iron Pincer Complexes as Catalysts and Intermediates in Alkyl-Aryl Kumada Coupling Reactions"
G. Bauer, M.D. Wodrich, R. Scopelliti, X.L. Hu
Organometallics 2015, 34, 289-298. [LINK]

31) "Fast and Highly Chemoselective Alkynylation of Thiols with Hypervalent Iodine Reagents Enabled Through a Low Energy Barrier Concerted Mechanism"
R. Frei, M.D. Wodrich, D.P. Hari, P.-A. Borin, C. Chauvier, J. Waser
Journal of the American Chemical Society 2014, 136, 16563-16573. [LINK]

30) "Ligand-Controlled Regiodivergent Pathways of Rhodium(III)-Catalyzed Dihydroisoquinolone Synthesis: Experimental and Computational Studies of Different Cyclopentadienyl Ligands"
M.D. Wodrich, B. Ye, J.F. Gonthier, C. Corminboeuf, N. Cramer
Chemistry - A European Journal 2014, 20, 15409-15418. [LINK]

29) "Bimetallic Oxidative Addition in Nickel-Catalyzed Alkyl-Aryl Kumada Coupling Reactions"
J. Breitenfeld, M.D. Wodrich, X.L. Hu
Organometallics 2014, 33, 5708-5715. [LINK]

28) "On the Viability of Heterolytic Peptide N-Cα Bond Cleavage in Electron Capture and Transfer Dissociation Mass Spectrometry"
M.D. Wodrich, K.O Zhurov, C. Corminboeuf, Y.O. Tsybin
Journal of Physical Chemistry B 2014, 118, 2985-2992. [LINK]

27) "Ping-Pong Protons: How Hydrogen Bonding Networks Facilitate Heterolytic Bond Cleavages in Peptide Radical Cations"
K.O. Zhurov, M.D. Wodrich, C. Corminboeuf, Y.O. Tsybin
Journal of Physical Chemistry B 2014, 118, 2628-2637. [LINK]

26) "Bimetallic Oxidative Addition Involving Radical Intermediates in Nickel-Catalyzed Alkyl-Alkyl Kumada Coupling Reactions"
J. Breitenfeld, J. Ruiz, M.D. Wodrich, X.L. Hu
Journal of the American Chemical Society 2013, 135, 12004-12012. [LINK]

25) "Electronic Elements Governing the Binding of Small Molecules to a [Fe]-hydrogenase Mimic"
M.D. Wodrich, X.L. Hu
European Journal of Inorganic Chemistry 2013, 3993-3999. [LINK]

24) "Principles of Electron Capture and Transfer Dissociation Mass Spectrometry Applied to Peptide and Protein Structure Analysis"
K.O. Zhurov, L. Fornelli, M.D. Wodrich, U.A. Laskay, Y.O. Tsybin
Chemical Society Reviews 2013, 42, 5014-5030. [LINK]

23) "Heterocyclic N-Cα Bond Cleavage in Electron Capture and Transfer Dissociation of Peptide Cations"
M.D. Wodrich, K.O. Zhurov, A. Vorobyev, H. Ben Hamidane, C. Corminboeuf, Y.O. Tsybin
Journal of Physical Chemistry B 2012, 116, 10807-10815. [LINK]

22) "Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme’”"
M.D. Wodrich, C. Corminboeuf, S.E. Wheeler
Journal of Physical Chemistry A 2012, 116, 8794-8796. [LINK]

21) "Quantification of “Fuzzy” Chemical Concepts: A Computational Perspective"
J.F. Gonthier, S.N. Steinmann, M.D. Wodrich, C. Corminboeuf
Chemical Society Reviews 2012, 41, 4671-4687. [LINK]

20) "Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme"
M.D. Wodrich, C. Corminboeuf, S.E. Wheeler
Journal of Physical Chemistry A 2012, 116, 3436-3447. [LINK]

19) "Structure-Correlation Principles Connecting Ground State Properties and Reaction Barrier Heights for the Cope Rearrangement of Semibullvalenes"
D.F. Jana, M.D. Wodrich, C. Corminboeuf
Journal of Organic Chemistry 2012, 77, 2548-2552. [LINK]

18) "Sequential N-O and N-N Bond Cleavage of N-Heterocyclic Carbene-Activated Nitrous Oxide with a Vanadium Complex"
A.G. Tskhovrebov, E. Solari, M.D. Wodrich, R. Scopelliti, K. Severin
Journal of the American Chemical Society 2012, 134, 1471-1473. [LINK]

17) "Covalent Capture of Nitrous Oxide by N-Heterocyclic Carbenes"
A.G. Tskhovrebov, E. Solari, M.D. Wodrich, R. Scopelliti, K. Severin
Angewandte Chemie - International Edition 2012, 51, 232-234. [LINK]

16) "On the Advantages of Hydrocarbon Radical Stabilization Energies Based on R-H Bond Dissociation Energies"
M.D. Wodrich, W.C. McKee, P.v.R. Schleyer
Journal of Organic Chemistry 2011, 76, 2439-2447. [LINK]

15) "Overcoming Systematic DFT Errors for Hydrocarbon Reaction Energies"
S.N. Steinmann, M.D. Wodrich, C. Corminboeuf
Theoretical Chemistry Accounts 2010, 127, 429-442. [LINK]

14) "Branched Alkanes Have Contrasting Stabilities"
J.F. Gonthier, M.D. Wodrich, S.N. Steinmann, C. Corminboeuf
Organic Letters 2010, 12, 3070-3073. [LINK]

13) "How Strained are Carbomeric-Cycloalkanes?"
M.D. Wodrich, J.F. Gonthier, S.N. Steinmann, C. Corminboeuf
Journal of Physical Chemistry A 2010, 114, 6705-6712. [LINK]

12) "Reaction Enthalpies Using the Neural-Network Based X1 Approach: The Important Choice of Input Descriptors"
M.D. Wodrich, C. Corminboeuf
Journal of Physical Chemistry A 2009, 113, 3285-3290. [LINK]

11) "1,1'-Bi(trishomobarrelenyl) – Synthesis and Chiroptic Properties"
A. de Meijere, K. Rauch, B. Schrader, F. Brackmann, R. Pfoh, S. Ruhl, Y. Katoh, Y. Okamoto, M.D. Wodrich, C. Corminboeuf, P.R. Schreiner
European Journal of Organic Chemistry 2009, 1048-1052. [LINK]

10) "What Governs Nitrogen Configuration in Substituted Aminophosphines?"
M.D. Wodrich, A. Vargas, P.Y. Morgantini, G. Merino, C. Corminboeuf
Journal of Physical Organic Chemistry 2009, 22, 101-109. [LINK]

9) "Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes"
M.D. Wodrich, D.F. Jana, P.v.R. Schleyer, C. Corminboeuf
Journal of Physical Chemistry A 2008, 112, 11495-11500. [LINK]

8) "Effects of Halogen Substitution on the Properties of Eight- and Nine-Vertex Closo-Boranes"
C. Corminboeuf, M.D. Wodrich, R.B. King, P.v.R. Schleyer
Dalton Transactions 2008, 1745-1751. [LINK]

7) "How Accurate are DFT Treatments of Organic Energies?"
M.D. Wodrich, C. Corminboeuf, P.R. Schreiner, A.A. Fokin, P.v.R. Schleyer
Organic Letters 2007, 9, 1851-1854. [LINK]

6) "The Concept of Protobranching and its Many Paradigm Shifting Implications for Energy Evaluations"
M.D. Wodrich, C.S. Wannere, Y. Mo, P.D. Jarowski, K.N. Houk, P.v.R. Schleyer
Chemistry - A European Journal 2007, 13, 7731-7744. [LINK]

5) "Double Aromaticity in Monocyclic Carbon, Boron, and Borocarbon Rings Based on Magnetic Criteria"
M.D. Wodrich, C. Corminboeuf, S.S. Park, P.v.R. Schleyer
Chemistry - A European Journal 2007, 13, 4582-4593. [LINK]

4) "Systematic Errors in Computed Alkane Energies using B3LYP and Other Popular DFT Functionals"
M.D. Wodrich, C. Corminboeuf, P.v.R. Schleyer
Organic Letters 2006, 8, 3631-3634. [LINK]

3) "New Additivity Schemes for Hydrocarbon Energies"
M.D. Wodrich, P.v.R. Schleyer
Organic Letters 2006, 8, 2135-2138. [LINK]

2) "Evidence for d Orbital Aromaticity in Square Planar Coinage Metal Clusters"
C.S. Wannere, C. Corminboeuf, Z.X. Wang, M.D. Wodrich, R.B. King, P.v.R. Schleyer
Journal of the American Chemical Society 2005, 127, 5701-5705. [LINK]

1) "How Large is the Conjugative Stabilization of Diynes?"
P.D. Jarowski, M.D. Wodrich, C.S. Wannere, P.v.R. Schleyer, K.N. Houk
Journal of the American Chemical Society 2004, 126, 15036-15037. [LINK]