Zimmerman Group Publications
140. S. Tribedi, D.-K. Dang, B. Kanungo, V. Gavini, P. M. Zimmerman, “Exchange Correlation Potentials from Full Configuration Interaction in a Slater Orbital Basis,” J. Chem. Phys. 2023, 159, 054106.
139. B. Prajapati, M. Ambhore, D.-K. Dang, P. J. Chmielewski, T. Lis, C. J. Gomez-Garcia, P. M. Zimmerman, M. Stepien, “Tetrafluorenofulvalene: A Sterically Frustrated Open-Shell Alkene,” Nature Chem. 2023, in press.
138. D.-K. Dang, J. A. Kammeraad, P. M. Zimmerman, “Advances in Parallel Heat Bath Configuration Interaction,” J. Phys. Chem. A 2023, 127, 400-411.
137. E. Shim, A. Tewari, T. Cernak, “Machine learning strategies for reaction development: Towards the low-data limit,” J. Chem. Inf. Mod. 2023, 63, 3659-3668.
136. S. R. Todtz, C. W. Schneider, T. Malakar, C. Anderson, W. Koza, H. Koska, P. M. Zimmerman, J. J. Devery, “Controlling Catalyst Behavior in Lewis Acid-Catalyzed Carbonyl-Olefin Metathesis,” J. Am. Chem. Soc. 2023, 145, 13069-13080.
135. J. L. Douthwaite, R. Zhao, E. Shim, B. Mahjour, P. M. Zimmerman, T. Cernak, “The Formal Cross-Coupling of Amines and Carboxylic Acids to Form sp3–sp2 Carbon–Carbon Bonds,” J. Am. Chem. Soc. 2023, 145, 10930-10937.
134. S. Bhunya, P. M. Zimmerman, A. Paul, “Mechanism of B-H redistribution during reduction of Polyborazylene by Hydrazine,” Eur. J. Inorg. Chem. 2023, DOI: 10.1002/ejic.202200784.
133. M. D. Hannigan, J. L. Tami, P. M. Zimmerman,* A. J. McNeil, “Rethinking Catalyst Trapping in Ni-Catalyzed Thieno[3,2-b]thiophene Polymerization,” Macromolecules 2022, 55, 10821-10830.
132. Z. Xu, E. Shim, A. Tewari, P. M. Zimmerman, “Adaptive Sampling for Discovery,” Advances in Neural Information Processing Systems, 2022.
131. M. T. Robo, A. Frank, E. Butlet, A. J. Nett, S. Canellas, P. M. Zimmerman, J. Montgomery, “Activation Mechanism of Nickel(0) N-Heterocyclic Carbene Catalysts Stabilized by Fumarate Ligands,” Organometallics 2022, 41, 3293–3300.
130. R. Jiang, T. Gogineni, J. A. Kammeraad, Y. He, A. Tewari, P. M. Zimmerman, “Conformer-RL: A Deep Reinforcement Learning Library for Conformer Generation,” J. Comput. Chem. 2022, 43, 1880-1866.
129. D.-K. Dang, L. Wilson, P. M. Zimmerman, “The Numerical Evaluation of Slater Integrals on GPU,” J. Comput. Chem. 2022, published online, DOI: 10.1002/jcc.26968.
128. E. Shim, Z. Xu, J. A. Kammeraad, A. Tewari, T. Cernak, P. M. Zimmerman, “Predicting Reaction Conditions with Limited Data through Active Transfer Learning,” Chem. Sci. 2022, 13, 6655–6668.
127. B. Alam, H. Jiang, P. M. Zimmerman, J. Herbert, “State-specific solvation for restricted active space spin-flip (RAS-SF) wave functions based on the polarizable continuum formalism,” J. Chem. Phys. 2022, 156, 194110.
126. J. L. Martin, G. C. Sati, T. Malakar, J. Hatt, P. M. Zimmerman, J. Montgomery, “Glycosyl Exchange of Unactivated Glycosidic Bonds: Suppressing or Embracing Side Reactivity in Catalytic Glycosylations,” J. Org. Chem. 2022, 87, 5817-5826.
125. W. Shao, J. Hao, H. Jiang, P. M. Zimmerman, J. Kim, “Metal-Free Organic Triplet-Emitters with On-Off Switchable Excited State Intramolecular Proton Transfer,” Adv. Func. Mat. 2022, published online, DOI: 10.1002/adfm.202201256.
124. K. Jackman, G. Liang, P. Boyle, P. M. Zimmerman, J. Blacquiere, “Changes in ligand coordination mode induce bimetallic C–C coupling pathways,” Dalton Trans. 2022, 51, 3977-3991.
123. A. E. Rask, P. M. Zimmerman, “The Many-Body Electronic Interactions of Fe(II)-Porphyrin,” J. Chem. Phys. 2022, 156, 094110.
122. M. T. Robo, D. I. Collias, P. M. Zimmerman, “Synergy Between Applied Force and Radical Attack in the Mechanochemical Chain Shortening of Poly(Acrylic Acid),” J. Phys. Chem. A 2022, 126, 521-528.
121. B. Kanungo, P. M. Zimmerman, V. Gavini, “A comparison of exact and model exchange-correlation potentials for molecules,” J. Phys. Chem. Lett. 2021, 12, 12012-12019.
120. W. Shao, H. Jiang, P. M. Zimmerman, J. Kim, “Heavy Atom Oriented Orbital Angular Momentum Manipulation in Metal-Free Organic Phosphors,” Chem. Sci. 2021, 13, 789.
119. P. T. Chazovachii, J. M. Rieland, V. V. Sheffey, T. M. E. Jugovic, P. M. Zimmerman, O. Eniola-Adefeso, B. J. Love, A. J. McNeil, “Using Adhesives to Capture Microplastics from Water,” ACS ES&T Eng. 2021, 1, 1698-1704.
118. S. Wang, O. Zhelavskyi, J. Lee, A. J. Arguelles, Y. Khomutnyk, E. Mensah, H. Guo, R. Hourani, P. M. Zimmerman, P. Nagorny, “Studies of Catalyst-Controlled Regioselective Acetalization and Its Application to Single-Pot Synthesis of Differentially Protected Saccharides,” J. Am. Chem. Soc. 2021, 143, 18592-18604.
117. K. E. Rivera Cruz, Y. Liu, T. Soucy, P. M. Zimmerman, C. C. L. McCrory, “Increasing the CO2 Reduction Activity of Cobalt Phthalocyanine by Modulating the σ-donor Strength of Axially Coordinating Ligands,” ACS Catal. 2021, 11, 13203-13216.
116. E. Epifanovsky, P. M. Zimmerman, et al. “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package,” J. Chem. Phys. 2021, 155, 084801.
115. M. D. Hannigan, A. J. McNeil, P. M. Zimmerman,* “Using JPP to Identify Ni Bidentate Phosphine Complexes In Situ,” Inorg. Chem. 2021, 60, 13400-13408.
114. P. T. Chazovachii, M. J. Somers, M. T. Robo, D. I. Collias, M. I. James, E. N. Marsh, P. M. Zimmerman, J. F. Alfaro, A. J. McNeil “Giving Superabsorbent Polymers a Second Life as Pressure-Sensitive Adhesives,” Nature Comm. 2021, 21, 4524–4534.
113. A. K. Muthike, B. Carlotti, I. Madu, H. Jiang, H. Kim, Q. Wu, L. Yu, P. M. Zimmerman, T. Goodson III “The Role of Core Attatchment Position in Triggering Intramolecular Singlet Exciton Fission in Perylene Diimide Tetramers,” J. Phys. Chem. B 2021, 125, 5114–5131.
112. I. Madu, H. Jiang, A. Laventure, P. M. Zimmerman, G. C. Welch, T. Goodson III “Impact of Ring Fusion on the Excited State Decay Pathways of N-Annulated Perylene Diimindes,” J. Phys. Chem. C 2021, 125, 10500–10515.
111. S. Marciin, P. Kibek, D.-K. Dang, P. J. Chmielewski, M. A. Majewski, T. Lis, C. J. Gómez-García, P. M. Zimmerman “An Open-Shell Coronoid with Hybrid Chichibabin-Schlenk Conjugation,” Angew. Chem., Int. Ed. 2021, 60, 22496–22504.
110. C. R. Aldaz, T. E. Wiley, N. A. Miller, N. Abeyrathna, Y. Liao, P. M. Zimmerman, R. Sension, “Experimental and theoretical characterization of ultrafast water-soluble photochromic photoacids,” J. Phys. Chem. A 2021, 125, 4120–4131.
109. H. Shen, M. J. Larsen, A. G. Roessler, P. M. Zimmerman, A. J. Boydston, “Mechanochemical Release of N-heterocyclic Carbenes from Flex-Activated Mechanophores,” Angew. Chem., Int. Ed. 2021, 60, 13559–13563.
108. T. Malakar, K. Hanson, J. Devery, P. M. Zimmerman,* “Combined Theoretical and Experimental Investigation of Lewis Acid-Carbonyl Interactions for Metathesis,“ ACS Catal. 2021, 11, 4381-4394.
107. S. Yang, S. R. Gitter, A. G. Roessler, P. M. Zimmerman, A. J. Boydston, “An Ion-Pairing Approach to Stereoselective Metal-Free Ring-Opening Metathesis Polymerization,” Angew. Chem., Int. Ed. 2021, 60, 13952–13958.
106. A. E. Rask, P. M. Zimmerman,* “Towards Full Configuration Interaction for Transition Metal Complexes,” J. Phys. Chem. A 2021, 125, 1598-1609.
105. T. Malakar, P. M. Zimmerman,* “Brønsted Acid-Catalyzed Intramolecular Carbonyl-Olefin Reactions: Interrupted Metathesis vs. Carbonyl-Ene Reaction,” J. Org. Chem. 2021, 86, 3008-3016.
104. D.-K. Dang, P. M. Zimmerman,* “Fully Variational CASSCF,” J. Chem. Phys. 2021, 154, 014105.
103. A. Carreras, H. Jiang, P. Pokhilko, A. Krylov, P. M. Zimmerman,* D. Casanova, “Calculation of spin-orbit couplings using RASCI spinless one-particle density matrices: Theory and applications,” J. Chem. Phys. 2020, 153, 214107.
102. C. R. Aldaz, T. J. Martinez, P. M. Zimmerman,* “The Mechanics of the Bicycle Pedal Photoisomerization in Crystalline cis,cis-1,4-diphenyl-1,3-butadiene,” J. Phys. Chem. A 2020, 124, 8897-8906.
101. T. Gogineni, Z. Xu, E. Punzalan, R. Jiang, J. Kammeraad, A. Tewari, P. M. Zimmerman, “TorsionNet: A Reinforcement Learning Approach to Sequential Conformer Search,” Neural Inform. Proc. Sys. 2020, accepted, arXiv: 2006.07078.
100! B. Carlotti, I. K. Madu, H. Kim, Z. Cai, H. Jiang, A. K. Muthike, L. Yu, P. M. Zimmerman, T. Goodson, “Activating Intramolecular Singlet Exciton Fission by Altering π−Bridge Flexibility in Perylene diimide Trimers for Organic Solar Cells,” Chem. Sci. 2020, 11, 8757-8770.
99. H. Jiang, P. M. Zimmerman,* “Charge Transfer via Spin Flip Configuration Interaction: Benchmarks and Application to Singlet Fission,” J. Chem. Phys. 2020, 153, 064109.
98. B. Lipinski, K. Walker, N. Clayman, L. Morris, T. Jugovic, A. Roessler, Y. Getzler, S. MacMillan, R. Zare, P. M. Zimmerman, R. Waymouth, G. Coates, “A Mechanistic Study of Isotactic Poly(propylene oxide) Synthesis by a Tethered Bimetallic Chromium Salen Catalyst,” ACS Catal. 2020, 10, 8960-8967.
97. A. K. Vitek, T. M. E. Jugovic, P. M. Zimmerman,* “Diversity in Conformations and Activation Barriers: C-C Bond Formation from Bisphosphine Complexes,” ACS Catal. 2020, 10, 7136-7145.
96. L. C. Motta, A. D. Chien, A. E. Rask, P. M. Zimmerman,* “Mercury Magnetic Isotope Effect: A Plausible Photochemical Mechanism,” J. Phys. Chem. A 2020, 124, 3711-3719.
95. R. Vazquez, J. H. Yun, A. Muthike, M. Howell, H. Kim, I. Madu, T. Kim, J. Y. Lee, P. M. Zimmerman, T. Goodson III, “A New Direct Approach for Determining the Reverse Intersystem Crossing Rate in Organic TADF Emitters,” J. Am. Chem. Soc. 2020, 142, 8074-8079.
94. G. Sati, J. Martin, Y. Xu, T. Malakar, P. M. Zimmerman, J. Montgomery “Fluoride Migration Catalysis Enables Simple, Stereoselective, and Iterative Glycosylation” J. Am. Chem. Soc. 2020 ASAP: https://doi.org/10.1021/jacs.0c03165
93. S. Wang, A. J. Argüelles, J. H. Tay, M. Hotta, P. M. Zimmerman, P. Nagorny “Experimental and Computational Studies on Regiodivergent Chiral Phosphoric Acid Catalyzed Cycloisomerization of Mupirocin Methyl Ester” Chem.: Eur. J. 2020 ASAP DOI: 10.1002/chem.201905222
92. J. A. Kammeraad, J. Goetz, E. A. Walker, A. Tewari, P. M. Zimmerman “What Does the Machine Learn? Knowledge Representations of Chemical Reactivity” J. Chem. Inf. Model. 2020, 60, 1290-1301.
91. A. D. Jenkins, M. T. Robo, P. M. Zimmerman, J. Montgomery “Nickel-Catalyzed Three-Component Cycloadditions of Enoates, Alkynes, and Aldehydes” J. Org. Chem. 2020, 85, 2956-2965.
90. E. R. Curtis, M. D. Hannigan, A. K. Vitek, P. M. Zimmerman “Quantum Chemical Investigation of Dimerization in the Schlenk Equilibrium of Thiophene Grignard Reagents” J. Phys. Chem. A 2020, 124, 1480-1488.
89. T. J. Doyon, J. C. Perkins, S. A. Baker Dockrey, E. O. Romero, K. C. Skinner, P. M. Zimmerman, A. R. H. Narayan “Chemoenzymatic o-quinone methide formation” J. Am. Chem. Soc. 2019, 141, 20269–20277.
88. R. Vazquez, H. Kim, P. M. Zimmerman, T. Goodson, III, “Using ultra-fast spectroscopy to probe the excited state dynamics of a reported highly efficient thermally activated delayed fluorescence chromophore,” J. Mat. Chem. C 2019, 7, 4210-4221.
87. P. M. Zimmerman,* A. E. Rask, “Evaluation of Full Valence Correlation Energies and Gradients,” J. Chem. Phys. 2019, 150, 244117.
86. A. K. Leone, T. Kubo, A. Dewyer, P. M. Zimmerman, A. J. McNeil, “Toward One-pot Olefin/Thiophene Block Copolymer Synthesis using an In Situ Ligand Exchange,” J. Polym. Sci. A: Polym. Chem. 2019, 57, 1601-1605.
85. E. Walker, J. Kammeraad, J. Goetz, M. T. Robo, A. Tewari, P. M. Zimmerman,* “Learning to Predict Reaction Conditions: Relationships between Solvent, Reactants, and Catalyst,” J. Chem. Inf. Model. 2019, 59, 3645-3654.
84. B. Kanungo, P. M. Zimmerman, V. Gavini, “Exact exchange-correlation potentials from ground-state electron densities,” Nature Commun. 2019, 10, 4497.
83. J. Lutz, O. Davydovich, M. Hannigan, J. Moore, P. M. Zimmerman, A. J. McNeil, “Functionalized and Degradable Polyphthalaldehyde Derivatives,” J. Am. Chem. Soc. 2019, 141, 14544-14548.
82. S. Tweedy, A. Benitez, A. Narayan, P. M. Zimmerman, C. Brooks, T. Wymore, “The Hydroxyl Radical Coupled Electron Transfer Mechanism of Flavin-dependent Hydroxylases,” J. Phys. Chem B 2019, 123, 8065-8073.
81. M. A. Majewski, P. J. Chmielewski, A. Chien, Y. Hong, T. Lis, D. Kim, P. M. Zimmerman, M. Stepien, “5,10-Dimesityldiindeno[1,2-a:2′,1′-i]phenanthrene: A Stable Biradicaloid Derived from Chichibabin’s Hydrocarbon,” Chem. Sci., 2019,10, 3413-3420
80. H. Albright, P. S. Riehl, C. C. McAtee, J. P. Reid, J. R. Ludwig, L. A. Karp, P. M. Zimmerman, M. S. Sigman, C. S. Schindler, “Iron(III) Homo-Dimers as Superelectrophiles in Catalytic Carbonyl-Olefin Metathesis,” J. Am. Chem. Soc., 141, 1690-1700, (2019), DOI:10.1021/jacs.8b11840.
79. J. Goetz, A. Tewari, P. M. Zimmerman, “Active Learning for Non-Parametric Regression Using Purely Random Trees,” Advances in Neural Information Processing Systems 32, (2018).
78. H. Kim, P. M. Zimmerman, “The Coupled Double Triplet State in Singlet Fission,” Phys. Chem. Chem. Phys., 20, 30083-30094, (2018), DOI:10.1039/C8CP06256K.
77. R. K. Burdick, O. Varnavski, A. Molina, L. Upton, P. M. Zimmerman, T. Goodson, III, “Predicting and Controlling Entangled Two-Photon Absorption in Diatomic Molecules,” J. Phys. Chem. A,122, 8198-8212, (2018), DOI:10.1021/acs.jpca.8b07466.
76. B. Keller, Z. Cai, A. Muthike, P. Sahu, H. Kim, A. Eshun, P. M. Zimmerman, D. Zhang, T. Goodson, III, “Investigating the Optical Properties of Thiophene Additions to s-Indacene Donors with Diketopyrrolopyrrole, Isoindigo, and Thienothiophene Acceptors,” J. Phys. Chem. C, (2018), DOI:10.1021/acs.jpcc.8b08567.
75. H. Gregolinska, M. Majewski, P. Chmielewski, J. Gregolinksi, A. Chien, J. Zhou, Y.-L. Wu, Y. J. Bae, M. Wasielewski, P. M. Zimmerman, M. Stepien, “Fully Conjugated [4]Chrysaorene. Redox-Coupled Anion Binding in a Tetraradicaloid Macrocycle,” J. Am. Chem. Soc., 140, 14474, (2018), DOI:10.1021/jacs.8b09385.
74. C. Aldaz, J. Kammeraad, P. M. Zimmerman, “Discovery of Conical Intersection Mediated Photochemistry with Growing String Methods”, Phys. Chem. Chem. Phys., 20, 27394-27405, (2018), DOI: 10.1039/C8CP04703K.
73. B. Carlotti, Z. Cai, H. Kim, V. Sharapov, I. Madu, D. Zhao, W. Chen, P. M. Zimmerman, L. Yu, T. Goodson, “Charge Transfer and Aggregation Effects on the Performance of Planar vs. Twisted Nonfullerene Acceptor Isomers for Organic Solar Cells,” Chem. Mater., 30, pp 4263–4276, (2018), DOI:10.1021/acs.chemmater.8b01047.
72. A. Rudenko, N. E. Clayman, K. L. Walker, J. K. MacLaren, P. M. Zimmerman, R. M. Waymouth, “Ligand-Induced Reductive Elimination of Ethane from Azopyridine Palladium Dimethyl Complexes,” J. Am. Chem. Soc., 140, 36, 11408-11415, (2018), DOI: 10.1021/jacs.8b06398.
71. I. Madu, E. Muller, H. Kim, J. Shaw, A. Burney-Allen, P. M. Zimmerman, M. Jeffries-EL, T. Goodson, “Heteroatom and Side Chain Effects on the Optical and Photo-Physical Properties: Ultrafast and Nonlinear Spectroscopy of New Naphtho[1,2-B:5,6-bʹ]difuran Donor Polymers” J. Phys. Chem. C, 122, 17049–17066, (2018), DOI:10.1021/acs.jpcc.8b03914.
70. J. R. Ludwig, R. B. Watson, D. J. Nasrallah, J. B. Gianino, P. M. Zimmerman, R. Wiscons, C. S. Schindler, “Interrupted Carbonyl-Olefin Metathesis via Oxygen Atom Transfer,” Science, 361, 1363-1369, (2018), DOI:10.1126/science.aar8238.
69. S. Lu, S. Mukhopadhyay, R. Froese, P. M. Zimmerman, “Virtual Screening of Hole transport, Electron transport, and HOST layers for effective OLED design,” J. Chem. Inf. Mod. (2018), DOI: 10.1021/acs.jcim.8b00044.
68. H. Kim, B. Keller, R. Ho-Wu, N. Abeyasinghe, R. J. Vázquez, T. Goodson III, P. M. Zimmerman, “Enacting Two-Electron Transfer from a TT state of Intramolecular Singlet Fission,” J. Am. Chem. Soc. 140 (25), pp 7760–7763, (2018), DOI:10.1021/jacs.8b01884.
67. M. W. Li, P. M. Zimmerman, “Stepwise Basis Set Selection,” J. Comput. Chem., 39,2153–2162, (2018), DOI:10.1002/jcc.25363.
66. A. K. Vitek, A. K. Leone, A. J. McNeil, P. M. Zimmerman, “Spin-Switching Transmetalation at Ni Diimine Catalysts,” ACS Catal., 8, 3655-3666, (2018), DOI:10.1021/acscatal.7b03974.
65. A. G. Roessler, P. M. Zimmerman, “Examining the Ways To Bend and Break Reaction Pathways Using Mechanochemistry,” J. Phys. Chem. C, 122, 6996-7004, (2018), DOI:10.1021/acs.jpcc.8b00467.
64. M. Jafari, P. M. Zimmerman, “Uncovering Reaction Sequences on Surfaces through Graphical Methods,” Phys. Chem. Chem. Phys., 20, 7721-7729, (2018), DOI: 10.1039/C8CP00044A.
63. A. C. Chien, A. A. Holmes, M. Otten, C. J. Umrigar, S. Sharma, P. M. Zimmerman, “Excited States of Methylene, Polyenes, and Ozone from Heat-bath Configuration Interaction,” J. Phys. Chem. A, 122, 2714–2722, (2018), DOI:10.1021/acs.jpca.8b01554.
62. A. K. Leone, K. D. Souther, A. K. Vitek, A. M. LaPointe, G. W. Coates, P. M. Zimmerman, A. J. McNeil, “Mechanistic Insight into Thiophene Catalyst-Transfer Polymerization Mediated by Ni Diimine Catalysts,” Macromol., 50, 9121-9127, (2017), DOI: 10.1021/acs.macromol.7b02271.
61. A. L. Dewyer, A. J. Argüelles, P. M. Zimmerman, “Methods for Exploring Reaction Space in Molecular Systems,” WIREs Comput. Mol. Sci., e1354, (2017), DOI: 10.1002/wcms.1354.
60. K. D. Souther, A. K. Leone, A. K. Vitek, E. F. Palermo, A. M. LaPointe, G. W. Coates, P. M. Zimmerman, A. J. McNeil, “Trials and Tribulations of Designing Multitasking Catalysts for Olefin/Thiophene Block Copolymerizations,” J. Polym. Sci. A: Polym. Chem., 56, 132-137, (2017), DOI: 10.1002/pola.28885.
59. A. J. Nett, J. Montgomery, P. M. Zimmerman, “Entrances, Traps, and Rate-Controlling Factors for Nickel-Catalyzed C-H functionalization,” ACS Catal., 7, 7352-7362, (2017), DOI: 10.1021/acscatal.7b02919.
58. A. D. Chien, P. M. Zimmerman, “Iterative submatrix diagonalisation for large configuration interaction problems,” Mol. Phys., 116:1, 107-117, (2017), DOI: 10.1080/00268976.2017.1368727.
57. M. I. Childers, A. K. Vitek, P. C. B. Widger, S. M. Ahmed, P. M. Zimmerman, G. W. Coates, “Isospecific, Chain Shuttling Polymerization of Propylene Oxide using a Bimetallic Chromium Catalyst: A New Route to Semicrystalline Polyols,” J. Am. Chem. Soc., 139 (32), 11048–11054, (2017), DOI: 10.1021/jacs.7b00194.
56. A. L. Dewyer, P. M. Zimmerman, “Simulated Mechanism for Palladium-Catalyzed, -Arylation of Piperidine,” ACS Catal., 7, 5466-5477, (2017), DOI: 10.1021/acscatal.7b01390
55. J. R. Ludwig, S. Phan, C. C. McAtee, P. M. Zimmerman, J. J. Devery, III, C. S. Schindler, “Mechanistic Investigations of the Iron(III)-Catalyzed Carbonyl-Olefin Metathesis,” J. Am. Chem. Soc., 139 (31), 10832–10842, (2017), DOI: 10.1021/jacs.7b05641.
54. H. Kim, T. Goodson, III, P. M. Zimmerman, “Density Functional Physicality in Electronic Coupling Estimation: Benchmarks and Error Analysis,” J. Phys. Chem. Lett., 8, 3242-3248, (2017), DOI: 10.1021/acs.jpclett.7b01434
53. R. Vazquez, H. Kim, B. Kobilka, B. Hale, M. Jeffries-EL, P. M. Zimmerman, T. Goodson, III, “Evaluating the Effect of Heteroatoms on the Photophysical Properties of Donor-Acceptor Copolymers Based on 2,6-di(thiophen-2-yl)benzo[1,2-B:4,5-B’]difuran: Two-Photon Cross- Section and Ultrafast Time-Resolved Spectroscopy,” J. Phys. Chem. C, 121 (27), 14382–14392, (2017) DOI: 10.1021/acs.jpcc.7b01767.
52. J.-H. Tay, A. J. Argüelles, M. D. DeMars II, P. M. Zimmerman, D. H. Sherman, P. Nagorny, “Regiodivergent Glycosylations of 6-deoxy-Erythronolide B and Oleandomycin-Derived Macrolides Enabled by Chiral Acid Catalysis,” J. Am. Chem. Soc., 139, 8570-8578, (2017), DOI: 10.1021/jacs.7b03198
51. P. M. Zimmerman, “Strong Correlation in Incremental Full Configuration Interaction,” J. Chem. Phys., 146, 224104, (2017), DOI: 10.1063/1.4985566
50. P. M. Zimmerman, “Singlet-Triplet Gaps through Incremental Full Configuration Interaction,” J. Phys. Chem. A, 121, 4712-4720, (2017), DOI: 10.1021/acs.jpca.7b03998
49. P. M Zimmerman, “Incremental full configuration interaction”, The Journal of Chemical Physics,146, 104102 (2017), DOI: 10.1063/1.4977727
48. A. D. Chien, P. M. Zimmerman, “Recovering Dynamic Correlation in Spin-Flip Configuration Interaction through a Difference Dedicated Approach,” Journal of Chemical Physics, 146, 014103 (2017), DOI: 10.1063/1.4973245.
47. M. Jafari, P. M. Zimmerman, “Reliable and Efficient Reaction Path and Transition State Finding for Surface Reactions with the Growing String Method,” Journal of Computational Chemistry (2017), DOI: 10.1002/jcc.24720.
46. A. L. Dewyer, P. M. Zimmerman, “Finding Reaction Mechanisms, Intuitive or Otherwise,” Organic and Biomolecular Chemistry (2017), DOI: 10.1039/c6ob02183b.
45. M. L. Smith, A. Leone, P. M. Zimmerman, A. J. McNeil, “Impact of Preferential π-Binding in Catalyst-Transfer Poly-condensation of Thiazole Derivatives,” ACS Macro Letters, 5, 1411-1415 (2016), DOI: 10.1021/acsmacrolett.6b00886
44. J. A. Kammeraad, P. M. Zimmerman, “Estimating the Derivative Coupling Vector using Gradients,” Journal of Physical Chemistry Letters, 7 (24), pp 5074–5079 (2016), DOI: 10.1021/acs.jpclett.6b02501.
43. Y. Zhao, A. J. Nett, A. J. McNeil, P. M. Zimmerman, “Computational Mechanism for Initiation and Growth of Poly(3-hexylthiophene) using Palladium N-Heterocyclic Carbene Precatalysts,” Macromolecules, 49 (20), pp 7632–7641 (2016), DOI: 10.1021/acs.macromol.6b01648.
42. H. Kim, T. Goodson, III, P. M. Zimmerman, “Achieving Accurate Reduction Potential Predictions for Anthraquinones in Water and Aprotic Solvents: Effects of Inter- and Intra-molecular H-Bonding and Ion Pairing,” Journal of Physical Chemistry C,120 (39), pp 22235–22247 (2016), DOI: 10.1021/acs.jpcc.6b07558.
41. L. V. A. Hale, T. Malakar, K.-N. T. Tseng, P. M. Zimmerman, A. Paul, N. K. Szymczak,* “The Mechanism of Acceptorless Double Dehydrogenation by N,N,N-Amide Ruthenium(II) Hydrides: A Combined Experimental and Computational Study,” ACS Catalysis, 6, 4799-4813 (2016), DOI: 10.1021/acscatal.6b01465
40. I. M. Pendleton, M. H. Pérez-Temprano, M. S. Sanford, P. M. Zimmerman, “Experimental and Computational Assessment of Reactivity and Mechanism in C(sp3)−N Bond-Forming Reductive Elimination from Palladium(IV),” Journal of the American Chemical Society,138 (18), pp 6049–6060 (2016), DOI: 10.1021/jacs.6b02714
39. J. R. Ludwig, P. M. Zimmerman, J. B. Gianino, C. S. Schindler, “Iron(III)-Catalyzed Carbonyl-Olefin Metathesis,” Nature, 533,374–379 (2016), DOI:10.1038/nature17432.
38. B. R. Ellington, B. Paul, A. K. Vitek, D. Das, P. M. Zimmerman, E. N. G. Marsh, “A Novel Iron-dependent Oxidative Deformylation Reaction Providing Insight into Hydrocarbon Biosynthesis in Nature,” ACS Catalysis, 6 (5), pp 3293–3300 (2016), DOI: 10.1021/acscatal.6b00592.
37. A. R. Molina, P. Smereka, P. M. Zimmerman, “Exploring the Relationship Between Vibrational Mode Locality and Coupling with Constrained Optimization,” Journal of Chemical Physics, 144, 124111 (2016).
36. P. M. Zimmerman, P. Smereka, “Optimizing Vibrational Coordinates to Modulate Intermode Coupling,” Journal of Chemical Theory and Computation, 12, 1883-1891 (2016).
35. M. Li. I. M. Pendleton, A. J. Nett, P. M. Zimmerman, “Mechanism for Forming B,C,N,O Rings from NH3BH3 and CO2 via Reaction Discovery Computations,” Journal of Physical Chemistry A, 120(8), 1135-1144 (2016).
34. Y. Y. Khomutnik, A. J. Argüelles, G. A. Winschel, Z. Sun, P. M. Zimmerman, P. Nagorny,* “Studies of the Mechanism and Origins of Enantioselectivity for the Chiral Phosphoric Acid-Catalyzed Stereoselective Spiroketalization Reactions,” Journal of the American Chemical Society, 138(1), 444-456 (2016).
33. A. D. Chien, A. R. Molina, N. Abeyasinghe, O. Varnavski, T. Goodson, III, P. M. Zimmerman, “Formation, Identification and Evolution of a 1(TT) State in a Quinoidal Bithiophene: Characterizing a Promising Intramolecular Singlet Fission Candidate,” Journal of Physical Chemistry C, 119(51), 28258-28268 (2015).
32. P. M. Zimmerman, A. R. Molina, P. Smereka, “Orbitals with Intermediate Localization and Low Coupling: Spanning the Gap between Canonical and Localized Orbitals,” Journal of Chemical Physics, 143, 014106 (2015).
31. S. Bhunya, P. M. Zimmerman, A. Paul, “Unraveling the Crucial Role of Metal-Free Catalysis in Borazine and Polyborazylene Formation in Transition-Metal-Catalyzed Ammonia−Borane Dehydrogenation,” ACS Catalysis, 5, 3478-3493 (2015).
30. A. J. Nett, W. Zhao, P. M. Zimmerman, J. Montgomery, “Highly Active Nickel Catalysts for C−H Functionalization Identified through Analysis of Off-Cycle Intermediates,” Journal of the American Chemical Society, 137, 7636, 7639 (2015).
29. P. M. Zimmerman, “Single-Ended Transition State Finding with the Growing String Method,” Journal of Computational Chemistry, 36, 601-611 (2015).
28. P. M. Zimmerman, “Navigating Molecular Space for Reaction Mechanisms: An Efficient, Automated Procedures,” Molecular Simulation, 41, 43-54 (2015).
27. Z. Sun, G. A. Winschel, P. M. Zimmerman, P. Nagorny, “Enantioselective Synthesis of Piperidines through the Formation of Chiral Mixed Phosphoric Acid Acetals: Experimental and Theoretical Studies,” Angewandte Chemie International Edition, 53, 11194-11198 (2014).
26. Y. Shao et al, “Advances in molecular quantum chemistry contained in the Q-Chem 4 program package,” Molecular Physics, 113(2), 184-215 (2014).
25. P. M. Zimmerman, “Reliable Transition State Searches Integrated with the Growing String Method,” Journal of Chemical Theory and Computation, 9, 3043-3050 (2013).
24. P. M. Zimmerman, “Growing string method with interpolation and optimization in internal coordinates: Method and examples,” Journal of Chemical Physics, 138, 184102 (2013).
23. P. M. Zimmerman, “Automated Discovery of Chemically Reasonable Elementary Reaction Steps,” Journal of Computational Chemistry, 34(16), 1385-1392 (2013).
Prior Publications
22. D. C. Tranca, P. M. Zimmerman, J. Gomes, D. Lambrecht, F. J. Keil, M. Head-Gordon, A. T. Bell, “Hexane Cracking on ZSM-5 and Faujasite Zeolite. A QM/MM/QCT Study,” Journal of Physical Chemistry C, 119(52), 28836-28853 (2015).
21. S. M. Sharada, P. M. Zimmerman, M. Head-Gordon, A. T. Bell, “Insights into the kinetics of cracking and dehydrogenation reactions of light alkanes in H-MFI,” Journal of Physical Chemistry 117(24), 12600-12611 (2013).
20. S. M. Sharada, P. M. Zimmerman, A. T. Bell, M. Head-Gordon, “Automated Transition State Searches without Evaluating the Hessian,” Journal of Chemical Theory and Computation, 8(12), 5166, (2012).
19. P. M. Zimmerman, C. B. Musgrave, M. Head-Gordon, “A Correlated Electron View of Singlet Fission,” Accounts of Chemical Research, special issue: “Solar Energy Conversion with Multiple Excitons,” 46(6), 1339-1347 (2013).
18. P. M. Zimmerman, D. Tranca, J. Gomes, D. Lambrecht, A. T. Bell, M. Head-Gordon, “Ab Initio Simulations Reveal that Reaction Dynamics Strongly Affect Product Selectivity for the Cracking of Alkanes over H-MFI,” Journal of the American Chemical Society, 134, 19468-19476 (2012).
17. F. Bell, P. M. Zimmerman, M. Goldey, M. Head-Gordon, “Restricted Active Space Spin-Flip (RAS-SF) with Arbitrary Number of Spin-Flips,” Physical Chemistry Chemical Physics, 15(1), 358-366 (2012).
16. P. M. Zimmerman, F. Bell, M. Goldey, A. T. Bell, M. Head-Gordon, “Restricted Active Space n-Spin-Flip Configuration Interaction: Theory and Examples from Systems with Odd Numbers of Electrons,” Journal of Chemical Physics, 137(16), 164110 (2012).
15. J. Gomes, P. M. Zimmerman, M. Head-Gordon, A. T. Bell, “Accurate Prediction of Hydrocarbon Interactions with Zeolites Utilizing Improved Exchange-Correlation Functionals and QM/MM Methods: Benchmark Calculations of Adsorption Enthalpies and Application to Ethene Methylation by Methanol,” Journal of Physical Chemistry C, 116, 15406-15414 (2012).
14. A. Mlinar, P. M. Zimmerman, F. E. Celik, M. Head-Gordon, A. T. Bell, “Effects of Brønsted Acid Site Proximity on the Oligomerization of Propene in H-MFI,” Journal of Catalysis, 288, 65-73 (2012).
13. A. Behn, P. M. Zimmerman, A. T. Bell, M. Head-Gordon, “Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications,” Journal of Chemical Theory and Computation, 7(12) 4019-4025 (2011).
12. A. Behn, P. M. Zimmerman, A. T. Bell, M. Head-Gordon, “Efficient exploration of reaction paths via a freezing string method,” Journal of Chemical Physics, 135, 224108 (2011).
11. P. M. Zimmerman, F. Bell, D. Casanova, M. Head-Gordon, “Mechanism for singlet fission in tetracene and pentacene: from single exciton to two triplets,” Journal of the American Chemical Society, 133, 19944-19952 (2011).
10. D. Stück, T. A. Baker, P. M. Zimmerman, W. Kurlancheek, M. Head-Gordon, “On the Nature of Electron Correlation in C60,” Journal of Chemical Physics 2011, 135, 194306.
9. P. M. Zimmerman, M. Head-Gordon, A. T. Bell, “Selection and validation of charge and Lennard-Jones parameters for QM/MM simulations of hydrocarbon interactions with zeolites,” Journal of Chemical Theory and Computation 2011, 7(6), 1695-1703.
8. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, “The dynamic mechanisms for ammonia borane thermolysis in solvent: deviation from gas phase minimum energy pathways,” Journal of Physical Chemistry Letters 2011, 2, 276-281.
7. L. Roy, P. M. Zimmerman, A. Paul, “Changing lanes from concerted to stepwise hydrogenation: the reduction mechanism of FLP trapped CO2 to methanol by ammonia-borane,” Chemistry-A European Journal 2011, 17(2), 435-439.
6. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, “Simultaneous Two Hydrogen Transfer as an Effective Mechanism for Selective CO2 Reduction,” Inorganic Chemistry 2010, 49, 19, 8724-8728.
5. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, “Singlet fission in pentacene through multi-exciton quantum states,” Nature Chemistry 2010, 2, 648-652.
4. P. M. Zimmerman, J. Toulouse, Z. Zhang, C. B. Musgrave, and C. J. Umrigar, “Excited States of Methylene from Quantum Monte Carlo,” Journal of Chemical Physics 2009 131, 124103.
3. P. M. Zimmerman, A. Paul, and C. B. Musgrave, “Catalytic Dehydrogenation of Ammonia Borane at Ni Monocarbene and Dicarbene Catalysts,” Inorganic Chemistry 2009 48, 5418-5433.
2. P. M. Zimmerman, A. Paul, Z. Zhang, and C. B. Musgrave, “The Role of Free N-Heterocyclic Carbene in the Catalytic Dehydrogenation of Ammonia-Borane in the Ni NHC System,” Angewandte Chemie International Edition 2009, 48, 2201-2205.
1. P. M. Zimmerman, A. Paul, Z. Zhang and C. B. Musgrave, “Oligomerization and Autocatalysis of NH2BH2 with Ammonia-Borane,” Inorganic Chemistry 2009, 48, 1069-1081.