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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
30102015
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
6322021
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
4822011
Singlet fission in pentacene through multi-exciton quantum states
PM Zimmerman, Z Zhang, CB Musgrave
Nature chemistry 2 (8), 648-652, 2010
4392010
Automated discovery of chemically reasonable elementary reaction steps
PM Zimmerman
Journal of computational chemistry 34 (16), 1385-1392, 2013
2262013
Methods for exploring reaction space in molecular systems
AL Dewyer, AJ Argüelles, PM Zimmerman
Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (2), e1354, 2018
2242018
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
2162011
Reliable transition state searches integrated with the growing string method
P Zimmerman
Journal of chemical theory and computation 9 (7), 3043-3050, 2013
2142013
Iron(III)-catalysed carbonyl–olefin metathesis
JR Ludwig, PM Zimmerman, JB Gianino, CS Schindler
Nature 533 (7603), 374-379, 2016
2062016
Single‐ended transition state finding with the growing string method
PM Zimmerman
Journal of computational chemistry 36 (9), 601-611, 2015
2032015
A correlated electron view of singlet fission
PM Zimmerman, CB Musgrave, M Head-Gordon
Accounts of chemical research 46 (6), 1339-1347, 2013
1832013
Growing string method with interpolation and optimization in internal coordinates: Method and examples
PM Zimmerman
The Journal of chemical physics 138 (18), 2013
1782013
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 Brønsted-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
1182012
Incremental full configuration interaction
PM Zimmerman
The Journal of Chemical Physics 146 (10), 2017
1102017
Oligomerization and Autocatalysis of NH2BH2 with Ammonia−Borane
PM Zimmerman, A Paul, Z Zhang, CB Musgrave
Inorganic Chemistry 48 (3), 1069-1081, 2009
1082009
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
1032016
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
1002018
Navigating molecular space for reaction mechanisms: an efficient, automated procedure
PM Zimmerman
Molecular Simulation 41 (1-3), 43-54, 2015
982015
Mechanistic investigations of the iron (III)-catalyzed carbonyl-olefin metathesis reaction
JR Ludwig, S Phan, CC McAtee, PM Zimmerman, JJ Devery III, ...
Journal of the American Chemical Society 139 (31), 10832-10842, 2017
942017
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Artiklar 1–20