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The Journal of Physical Chemistry. A|November 3, 2006
Spin-spin contributions to the zero-field splitting tensor in organic triplets, carbenes and biradicals-a density functional and ab initio studySebastian Sinnecker, Frank NeeseThe Journal of Chemical Physics|January 25, 2013
An efficient and near linear scaling pair natural orbital based local coupled cluster methodChristoph Riplinger, Frank NeeseJournal of the American Chemical Society|March 4, 2010
The unusual electronic structure of dinitrosyl iron complexesShengfa Ye, Frank NeeseCurrent Opinion in Chemical Biology|March 11, 2009
Quantum chemical studies of C-H activation reactions by high-valent nonheme iron centersShengfa Ye, Frank NeeseThe Journal of Chemical Physics|October 24, 2007
Double-hybrid density functional theory for excited electronic states of moleculesStefan Grimme, Frank NeeseThe Journal of Physical Chemistry. A|August 7, 2008
Ab initio and coupled-perturbed density functional theory estimation of zero-field splittings in MnII transition metal complexesSamir Zein, Frank NeeseJournal of Chemical Theory and Computation|November 25, 2015
Detailed QM/MM study of the Electron Paramagnetic Resonance Parameters of Nitrosyl MyoglobinMahesh Sundararajan, Frank NeeseJournal of Chemical Theory and Computation|November 28, 2015
Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 MethodSimone Kossmann, Frank NeeseInorganic Chemistry|August 4, 2015
Six-electron reduction of nitrite to ammonia by cytochrome c nitrite reductase: insights from density functional theory studiesDmytro Bykov, Frank NeeseThe Journal of Chemical Physics|October 10, 2014
The static response function in Kohn-Sham theory: an appropriate basis for its matrix representation in case of finite AO basis setsChristian Kollmar, Frank NeesePageof 61