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Journal of the American Chemical Society|September 8, 2005
Density functional investigation of the Mitsunobu reactionStephan Schenk, Jennie Weston, Ernst AndersJournal of the American Chemical Society|August 16, 2017
Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (±)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic CagesCornelius Gropp, Tamara Husch, Nils Trapp, et al.Angewandte Chemie (International Ed. in English)|November 13, 2018
Hydrogen-Bonded Networks: Molecular Recognition of Cyclic Alcohols in Enantiopure Alleno-Acetylenic Cage ReceptorsCornelius Gropp, Tamara Husch, Nils Trapp, et al.The Journal of Chemical Physics|January 15, 2008
Density matrix renormalization group calculations on relative energies of transition metal complexes and clustersKonrad H Marti, Irina Malkin Ondík, Gerrit Moritz, et al.Photochemistry and Photobiology|May 14, 2017
Quantum Chemical Spin Densities for Radical Cations of Photosynthetic Pigment ModelsDenis G Artiukhin, Christopher J Stein, Markus Reiher, et al.Journal of the American Chemical Society|February 6, 2009
Stable "inverse" sandwich complex with unprecedented organocalcium(I): crystal structures of [(thf)(2)Mg(Br)-C(6)H(2)-2,4,6-Ph(3)] and [(thf)(3)Ca{mu-C(6)H(3)-1,3,5-Ph(3)}Ca(thf)(3)]Sven Krieck, Helmar Görls, Lian Yu, et al.The Journal of Physical Chemistry. A|September 30, 2024
Complete Active Space Iterative Coupled Cluster TheoryRobin Feldmann, Maximilian Mörchen, Jakub Lang, et al.The Journal of Physical Chemistry. A|July 28, 2021
Charge-Transfer-Induced Predissociation in Rydberg States of Molecular Cations: MgArDominik Wehrli, Matthieu Génévriez, Stefan Knecht, et al.The Journal of Chemical Physics|July 3, 2015
Selection of active spaces for multiconfigurational wavefunctionsSebastian Keller, Katharina Boguslawski, Tomasz Janowski, et al.Journal of Chemical Theory and Computation|November 1, 2019
Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field MethodLeon Freitag, Yingjin Ma, Alberto Baiardi, et al.Pageof 26