Zimmerman PM - Search Results

1

Mechanism for singlet fission in pentacene and tetracene: from single exciton to two triplets.

Zimmerman PM, Bell F, Casanova D, Head-Gordon M. Zimmerman PM, et al. J Am Chem Soc. 2011 Dec 14;133(49):19944-52. doi: 10.1021/ja208431r. Epub 2011 Nov 15. J Am Chem Soc. 2011. PMID: 22084927

2

On the nature of electron correlation in C60.

Stück D, Baker TA, Zimmerman P, Kurlancheek W, Head-Gordon M. Stück D, et al. J Chem Phys. 2011 Nov 21;135(19):194306. doi: 10.1063/1.3661158. J Chem Phys. 2011. PMID: 22112081

3

Efficient exploration of reaction paths via a freezing string method.

Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Behn A, et al. Among authors: zimmerman pm. J Chem Phys. 2011 Dec 14;135(22):224108. doi: 10.1063/1.3664901. J Chem Phys. 2011. PMID: 22168681

4

Ab initio simulations reveal that reaction dynamics strongly affect product selectivity for the cracking of alkanes over H-MFI.

Zimmerman PM, Tranca DC, Gomes J, Lambrecht DS, Head-Gordon M, Bell AT. Zimmerman PM, et al. J Am Chem Soc. 2012 Nov 28;134(47):19468-76. doi: 10.1021/ja3089372. Epub 2012 Nov 15. J Am Chem Soc. 2012. PMID: 23072346

5

Restricted active space spin-flip configuration interaction: theory and examples for multiple spin flips with odd numbers of electrons.

Zimmerman PM, Bell F, Goldey M, Bell AT, Head-Gordon M. Zimmerman PM, et al. J Chem Phys. 2012 Oct 28;137(16):164110. doi: 10.1063/1.4759076. J Chem Phys. 2012. PMID: 23126698

6

Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips.

Bell F, Zimmerman PM, Casanova D, Goldey M, Head-Gordon M. Bell F, et al. Among authors: zimmerman pm. Phys Chem Chem Phys. 2013 Jan 7;15(1):358-66. doi: 10.1039/c2cp43293e. Epub 2012 Nov 20. Phys Chem Chem Phys. 2013. PMID: 23169047

7

A correlated electron view of singlet fission.

Zimmerman PM, Musgrave CB, Head-Gordon M. Zimmerman PM, et al. Acc Chem Res. 2013 Jun 18;46(6):1339-47. doi: 10.1021/ar3001734. Epub 2013 Feb 21. Acc Chem Res. 2013. PMID: 23427823

8

Automated Transition State Searches without Evaluating the Hessian.

Mallikarjun Sharada S, Zimmerman PM, Bell AT, Head-Gordon M. Mallikarjun Sharada S, et al. Among authors: zimmerman pm. J Chem Theory Comput. 2012 Dec 11;8(12):5166-74. doi: 10.1021/ct300659d. Epub 2012 Oct 22. J Chem Theory Comput. 2012. PMID: 26593206

9

Selection and Validation of Charge and Lennard-Jones Parameters for QM/MM Simulations of Hydrocarbon Interactions with Zeolites.

Zimmerman PM, Head-Gordon M, Bell AT. Zimmerman PM, et al. J Chem Theory Comput. 2011 Jun 14;7(6):1695-703. doi: 10.1021/ct2001655. Epub 2011 May 20. J Chem Theory Comput. 2011. PMID: 26596433

10

Incorporating Linear Synchronous Transit Interpolation into the Growing String Method: Algorithm and Applications.

Behn A, Zimmerman PM, Bell AT, Head-Gordon M. Behn A, et al. Among authors: zimmerman pm. J Chem Theory Comput. 2011 Dec 13;7(12):4019-25. doi: 10.1021/ct200654u. Epub 2011 Nov 29. J Chem Theory Comput. 2011. PMID: 26598348

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