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Journal of Chemical Theory and Computation|November 18, 2015
¹H Chemical Shifts in Paramagnetic Co(II) Pyrazolylborate Complexes: A First-Principles StudySyed Awais Rouf, Jiří Mareš, Juha VaaraPhysical Chemistry Chemical Physics : PCCP|August 29, 2025
First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: a case for novel density functionals beyond the zero-sum gameAri Pyykkönen, Artur Wodyński, Martin Kaupp, et al.The Journal of Chemical Physics|December 25, 2007
Theoretical predictions of nuclear magnetic resonance parameters in a novel organo-xenon species: chemical shifts and nuclear quadrupole couplings in HXeCCHMichal Straka, Perttu Lantto, Markku Räsänen, et al.Chemical Communications (Cambridge, England)|October 25, 2014
Nuclear spin circular dichroism in fullerenes: a computational studyMichal Straka, Petr Štěpánek, Sonia Coriani, et al.The Journal of Chemical Physics|December 3, 2008
Laser-induced nuclear magnetic resonance splitting in hydrocarbonsSuvi Ikäläinen, Perttu Lantto, Pekka Manninen, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2009
NMR tensors in planar hydrocarbons of increasing sizeSuvi Ikäläinen, Perttu Lantto, Pekka Manninen, et al.Physical Chemistry Chemical Physics : PCCP|September 16, 2014
Solvation chemical shifts of perylenic antenna molecules from molecular dynamics simulationsNergiz Özcan, Jiří Mareš, Dage Sundholm, et al.Journal of Chemical Theory and Computation|November 26, 2015
Solvation Structure and Dynamics of Ni(2+)(aq) from First PrinciplesJiří Mareš, Helmi Liimatainen, Kari Laasonen, et al.Journal of Chemical Theory and Computation|November 18, 2015
Spin Doublet Point Defects in Graphenes: Predictions for ESR and NMR Spectral ParametersJarkko Vähäkangas, Perttu Lantto, Jiří Mareš, et al.Physical Chemistry Chemical Physics : PCCP|June 7, 2007
A London-type formula for the dispersion interactions of endohedral A@B systemsPekka Pyykkö, Cong Wang, Michal Straka, et al.Pageof 15