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Chemistry (Weinheim an Der Bergstrasse, Germany)|January 26, 2005
The "invisible" 13C NMR chemical shift of the central carbon atom in [(Ph3PAu)6C]2+: a theoretical investigationBoris Le Guennic, Johannes Neugebauer, Markus Reiher, et al.Chemical Science|September 3, 2020
Hardware efficient quantum algorithms for vibrational structure calculationsPauline J Ollitrault, Alberto Baiardi, Markus Reiher, et al.Journal of Chemical Theory and Computation|July 6, 2017
Vibrational Density Matrix Renormalization GroupAlberto Baiardi, Christopher J Stein, Vincenzo Barone, et al.Inorganic Chemistry|August 30, 2005
Theoretical study on the spin-state energy splittings and local spin in cationic [Re]-Cn-[Re] complexesCarmen Herrmann, Johannes Neugebauer, John A Gladysz, et al.The Journal of Chemical Physics|December 2, 2011
Extracting elements of molecular structure from the all-particle wave functionEdit Mátyus, Jürg Hutter, Ulrich Müller-Herold, et al.Journal of Computational Chemistry|May 2, 2002
Quantum chemical calculation of vibrational spectra of large molecules--Raman and IR spectra for BuckminsterfullereneJohannes Neugebauer, Markus Reiher, Carsten Kind, et al.The Journal of Physical Chemistry. A|June 15, 2010
Analysis of vibrational Raman optical activity signatures of the (TG)(N) and (GG)(N) conformations of isotactic polypropylene chains in terms of localized modesVincent Liégeois, Christoph R Jacob, Benoît Champagne, et al.Inorganic Chemistry|March 25, 2008
First-principles investigation of the Schrock mechanism of dinitrogen reduction employing the full HIPTN3N ligandStephan Schenk, Boris Le Guennic, Barbara Kirchner, et al.Faraday Discussions|October 13, 2016
Uncertainty quantification for quantum chemical models of complex reaction networksJonny Proppe, Tamara Husch, Gregor N Simm, et al.Journal of Chemical Theory and Computation|June 19, 2012
Accurate ab Initio Spin DensitiesKatharina Boguslawski, Konrad H Marti, Ors Legeza, et al.Pageof 26