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An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials
Authors: Sen, Avjit; de Souza, Bernardo; Huntington, Lee M. J.; Krupicka, Martin; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2018
Title of Journal: Journal of Chemical Physics
Volume: 149
Issue / Number: 11
Start Page: 114108-1
End Page: 114108-17
Sequence Number of Article: 114108
Document Type: Article
ID: 743406.0


Unexpected mechanochemical complexity in the mechanistic scenarios of disulfide bond reduction in alkaline solution
Authors: Dopieralski, Przemyslaw; Ribas-Arino, Jordi; Anjukandi, Padmesh; Krupicka, Martin; Marx, Dominik
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Nature Chemistry
Volume: 9
Issue / Number: 2
Start Page: 164
End Page: 170
Document Type: Article
ID: 733861.0


A toolchain for the automatic generation of computer codes for correlated wavefunction calculations
Authors: Krupicka, Martin; Sivalingam, Kantharuban; Huntington, Lee; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Computational Chemistry
Volume: 38
Issue / Number: 21
Start Page: 1853
End Page: 1868
Document Type: Article
ID: 733884.0


Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems
Authors: Huntington, Lee M. J.; Krupicka, Martin; Neese, Frank; Izsak, Robert
Date of Publication (YYYY-MM-DD): 2017
Title of Journal: Journal of Chemical Physics
Volume: 147
Issue / Number: 17
Start Page: 174104-1
End Page: 174104-13
Sequence Number of Article: 174104
Document Type: Article
ID: 735215.0


Force-Induced Reversal of β-Eliminations: Stressed Disulfide Bonds in Alkaline Solution
Authors: Dopieralski, Przemyslaw; Ribas-Arino, Jordi; Anjukandi, Padmesh; Krupicka, Martin; Marx, Dominik
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: Angewandte Chemie-International Edition
Volume: 55
Issue / Number: 4
Start Page: 1304
End Page: 1308
Document Type: Article
ID: 715711.0


Comparison of fully internally and strongly contracted multireference configuration interaction procedures.
Authors: Sivalingam, Kantharuban; Krupicka, Martin; Auer, Alexander A.; Neese, Frank
Date of Publication (YYYY-MM-DD): 2016
Title of Journal: The Journal of Chemical Physics
Volume: 145
Issue / Number: 5
Start Page: 054104
End Page: 054104
Document Type: Article
ID: 722522.0


Disfavoring Mechanochemical Reactions by Stress-Induced Steric Hindrance
Authors: Krupicka, Martin; Marx, Dominik
Date of Publication (YYYY-MM-DD): 2015
Title of Journal: Journal of Chemical Theory and Computation
Volume: 11
Issue / Number: 3
Start Page: 841
End Page: 846
Document Type: Article
ID: 712892.0


Mechanical Manipulation of Chemical Reactions: Reactivity Switching of Bergman Cyclizations.
Authors: Krupicka, Martin; Sander, Wofram; Marx, Dominik
Date of Publication (YYYY-MM-DD): 2014
Title of Journal: Journal of Physical Chemistry Letters
Volume: 5
Issue / Number: 5
Start Page: 905
End Page: 909
Document Type: Article
ID: 708199.0