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The Journal of Physical Chemistry Letters|September 15, 2020
Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical TheoryLucas Lang, Enrico Ravera, Giacomo Parigi, et al.The Journal of Chemical Physics|May 4, 2021
DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldingsGeorgi L Stoychev, Alexander A Auer, Jürgen Gauss, et al.Inorganic Chemistry|May 3, 2012
Magnetic circular dichroism spectrum of the molybdenum(V) complex [Mo(O)Cl3dppe]: C-term signs and intensities for multideterminant excited doublet statesAnne Westphal, Henning Broda, Philipp Kurz, et al.European Journal of Biochemistry|February 22, 2002
Inactivation of the Na+-translocating NADH:ubiquinone oxidoreductase from Vibrio alginolyticus by reactive oxygen speciesJulia Steuber, Michèle Rufibach, Günter Fritz, et al.Journal of the American Chemical Society|January 11, 2019
Chemistry and Quantum Mechanics in 2019: Give Us Insight and NumbersFrank Neese, Mihail Atanasov, Giovanni Bistoni, et al.Physical Chemistry Chemical Physics : PCCP|July 12, 2024
Valence-to-core X-ray emission spectroscopy of transition metal tetrahalides: mechanisms governing intensitiesChristina Roemelt, Sergey Peredkov, Frank Neese, et al.Inorganic Chemistry|August 2, 2006
Molecular and electronic structures of tetrahedral complexes of nickel and cobalt containing N,N'-disubstituted, bulky o-diiminobenzosemiquinonate(1-) pi-radical ligandsKrzysztof Chłopek, Eberhard Bothe, Frank Neese, et al.The Journal of Chemical Physics|September 16, 2021
An improved chain of spheres for exchange algorithmBenjamin Helmich-Paris, Bernardo de Souza, Frank Neese, et al.The Journal of Physical Chemistry. A|November 3, 2021
Addressing the System-Size Dependence of the Local Approximation Error in Coupled-Cluster CalculationsAhmet Altun, Soumen Ghosh, Christoph Riplinger, et al.Inorganic Chemistry|October 24, 2001
Relationship between the Dipole Strength of Ligand Pre-Edge Transitions and Metal-Ligand CovalencyFrank Neese, Britt Hedman, Keith O. Hodgson, et al.Pageof 54