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The Journal of Chemical Physics|December 27, 2012
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator modelTaras Petrenko, Frank NeeseChemical Society Reviews|March 29, 2014
Chemical applications carried out by local pair natural orbital based coupled-cluster methodsManuel Sparta, Frank NeeseThe Journal of Chemical Physics|March 17, 2019
Spin-dependent properties in the framework of the dynamic correlation dressed complete active space methodLucas Lang, Frank NeeseThe Journal of Physical Chemistry. A|March 21, 2013
Excited states of large open-shell molecules: an efficient, general, and spin-adapted approach based on a restricted open-shell ground state wave functionMichael Roemelt, Frank NeeseThe Journal of Chemical Physics|November 6, 2007
Analysis and prediction of absorption band shapes, fluorescence band shapes, resonance Raman intensities, and excitation profiles using the time-dependent theory of electronic spectroscopyTaras Petrenko, Frank NeeseChemical Science|February 3, 2025
On the nature of high-spin forms in the S2 state of the oxygen-evolving complexMarkella Aliki Mermigki, Maria Drosou, Dimitrios A PantazisJournal of Chemical Theory and Computation|May 18, 2022
Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State EnergeticsMaria Drosou, Christiana A Mitsopoulou, Dimitrios A PantazisThe Journal of Physical Chemistry Letters|October 16, 2019
Orbital Entanglement Analysis of Exchange-Coupled SystemsChristopher J Stein, Dimitrios A Pantazis, Vera KrewaldThe Journal of Chemical Physics|August 17, 2011
The relationship between double excitation amplitudes and Z vector components in some post-Hartree-Fock correlation methodsChristian Kollmar, Frank NeeseJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|December 3, 2010
Substrate binding and activation in the active site of cytochrome c nitrite reductase: a density functional studyDmytro Bykov, Frank NeesePageof 61