Publications:
22. P. M. Zimmerman, “Automated Discovery of Chemically Reasonable Elementary Reaction Steps,” Journal of Computational Chemistry, 34(16), 1385, (2013).
21. P. M. Zimmerman, “Growing string method with interpolation and optimization in internal coordinates: Method and examples,” Journal of Chemical Physics, 138, 184102 (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,” invited article Accounts of Chemical Research special issue: “Solar Energy Conversion with Multiple Excitons,” published online: DOI: 10.1021/ar3001734 (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, 135, 194306 (2011).
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, 7(6), 1695-1703 (2011).
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, 2, 276-281 (2011).
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, 17(2), 435-439 (2011).
6. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, “Simultaneous Two Hydrogen Transfer as an Effective Mechanism for Selective CO2 Reduction,” Inorganic Chemistry, 49(19), 8724-8728 (2010).
5. P. M. Zimmerman, Z. Zhang, and C. B. Musgrave, “Singlet fission in pentacene through multi-exciton quantum states,” Nature Chemistry, 2, 648-652 (2010).
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, 131, 124103 (2009).
3. P. M. Zimmerman, A. Paul, and C. B. Musgrave, “Catalytic Dehydrogenation of Ammonia Borane at Ni Monocarbene and Dicarbene Catalysts,” Inorganic Chemistry, 48, 5418-5433 (2009).
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, 48, 2201-2205 (2009).
1. P. M. Zimmerman, A. Paul, Z. Zhang and C. B. Musgrave, “Oligomerization and Autocatalysis of NH2BH2 with Ammonia-Borane,” Inorganic Chemistry, 48, 1069-1081 (2009).