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The Journal of Chemical Physics|April 23, 2022
Theoretical analysis of the long-distance limit of NMR chemical shieldingsLucas Lang, Enrico Ravera, Giacomo Parigi, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|February 28, 2009
How to build molecules with large magnetic anisotropyJordi Cirera, Eliseo Ruiz, Santiago Alvarez, et al.The Journal of Chemical Physics|February 25, 2012
Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systemsLee M J Huntington, Andreas Hansen, Frank Neese, et al.Journal of the American Chemical Society|June 29, 2010
Probing valence orbital composition with iron Kbeta X-ray emission spectroscopyNicole Lee, Taras Petrenko, Uwe Bergmann, et al.Chemical Communications (Cambridge, England)|August 19, 2010
Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation siteAmélie Kochem, Maylis Orio, Olivier Jarjayes, et al.Journal of the American Chemical Society|September 17, 2004
Molecular and electronic structures of bis-(o-diiminobenzosemiquinonato)metal(II) complexes (Ni, Pd, Pt), their monocations and -anions, and of dimeric dications containing weak metal-metal bondsDiran Herebian, Eberhard Bothe, Frank Neese, et al.Journal of the American Chemical Society|February 9, 2006
Electronic structure of binuclear mixed valence copper azacryptates derived from integrated advanced EPR and DFT calculationsShifra Kababya, Jane Nelson, Carlos Calle, et al.The Journal of Physical Chemistry. A|February 10, 2006
Calculation of solvent shifts on electronic g-tensors with the conductor-like screening model (COSMO) and its self-consistent generalization to real solvents (direct COSMO-RS)Sebastian Sinnecker, Arivazhagan Rajendran, Andreas Klamt, et al.Chemical Science|January 13, 2025
Understanding and quantifying the impact of solute-solvent van der Waals interactions on the selectivity of asymmetric catalytic transformationsRiya Kayal, Lorenzo Baldinelli, Ingolf Harden, et al.Inorganic Chemistry|May 29, 2007
Bis(alpha-diimine)nickel complexes: molecular and electronic structure of three members of the electron-transfer series [Ni(L)(2)](z)() (z = 0, 1+, 2+) (L = 2-Phenyl-1,4-bis(isopropyl)-1,4-diazabutadiene). A combined experimental and theoretical studyNicoleta Muresan, Krzysztof Chlopek, Thomas Weyhermüller, et al.Pageof 54