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Paul Zimmerman
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
29872015
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
5942021
Mechanism for singlet fission in pentacene and tetracene: From single exciton to two triplets
PM Zimmerman, F Bell, D Casanova, M Head-Gordon
Journal of the American Chemical Society 133 (49), 19944-19952, 2011
4802011
Singlet fission in pentacene through multi-exciton quantum states
PM Zimmerman, Z Zhang, CB Musgrave
Nature chemistry 2 (8), 648-652, 2010
4222010
Automated discovery of chemically reasonable elementary reaction steps
PM Zimmerman
Journal of computational chemistry 34 (16), 1385-1392, 2013
2252013
Methods for exploring reaction space in molecular systems
AL Dewyer, AJ ArgŁelles, PM Zimmerman
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (2), e1354, 2018
2192018
Efficient exploration of reaction paths via a freezing string method
A Behn, PM Zimmerman, AT Bell, M Head-Gordon
The Journal of chemical physics 135 (22), 2011
2112011
Reliable transition state searches integrated with the growing string method
P Zimmerman
Journal of chemical theory and computation 9 (7), 3043-3050, 2013
2102013
Iron(III)-catalysed carbonyl–olefin metathesis
JR Ludwig, PM Zimmerman, JB Gianino, CS Schindler
Nature 533 (7603), 374-379, 2016
1982016
Single‐ended transition state finding with the growing string method
PM Zimmerman
Journal of computational chemistry 36 (9), 601-611, 2015
1972015
A correlated electron view of singlet fission
PM Zimmerman, CB Musgrave, M Head-Gordon
Accounts of chemical research 46 (6), 1339-1347, 2013
1822013
Growing string method with interpolation and optimization in internal coordinates: Method and examples
PM Zimmerman
The Journal of chemical physics 138 (18), 2013
1752013
The Role of Free N‐Heterocyclic Carbene (NHC) in the Catalytic Dehydrogenation of Ammonia–Borane in the Nickel NHC System
PM Zimmerman, A Paul, Z Zhang, CB Musgrave
Angewandte Chemie International Edition 48 (12), 2201-2205, 2009
1302009
Effects of BrÝnsted-acid site proximity on the oligomerization of propene in H-MFI
AN Mlinar, PM Zimmerman, FE Celik, M Head-Gordon, AT Bell
Journal of catalysis 288, 65-73, 2012
1162012
Oligomerization and Autocatalysis of NH2BH2 with Ammonia−Borane
PM Zimmerman, A Paul, Z Zhang, CB Musgrave
Inorganic Chemistry 48 (3), 1069-1081, 2009
1082009
Incremental full configuration interaction
PM Zimmerman
The Journal of Chemical Physics 146 (10), 2017
1072017
Studies of the mechanism and origins of enantioselectivity for the chiral phosphoric acid-catalyzed stereoselective spiroketalization reactions
YY Khomutnyk, AJ Argüelles, GA Winschel, Z Sun, PM Zimmerman, ...
Journal of the American Chemical Society 138 (1), 444-456, 2016
1012016
Navigating molecular space for reaction mechanisms: an efficient, automated procedure
PM Zimmerman
Molecular Simulation 41 (1-3), 43-54, 2015
972015
Excited states of methylene, polyenes, and ozone from heat-bath configuration interaction
AD Chien, AA Holmes, M Otten, CJ Umrigar, S Sharma, PM Zimmerman
The Journal of Physical Chemistry A 122 (10), 2714-2722, 2018
962018
Excited states of methylene from quantum Monte Carlo
PM Zimmerman, J Toulouse, Z Zhang, CB Musgrave, CJ Umrigar
The Journal of chemical physics 131 (12), 2009
932009
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