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The Journal of Physical Chemistry. A|January 25, 2020
Improvement of Ab Initio Ligand Field Theory by Means of Multistate Perturbation TheoryLucas Lang, Mihail Atanasov, Frank NeeseThe Journal of Chemical Physics|July 9, 2021
Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 constructionYang Guo, Kantharuban Sivalingam, Frank NeeseInorganic Chemistry|January 11, 2017
Revisiting the Mössbauer Isomer Shifts of the FeMoco Cluster of Nitrogenase and the Cofactor ChargeRagnar Bjornsson, Frank Neese, Serena DeBeerDalton Transactions (Cambridge, England : 2003)|February 5, 2014
Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C-H bond oxidation by high-valent iron-oxo and -nitrido complexesCaiyun Geng, Shengfa Ye, Frank NeeseChemical Science|November 16, 2022
Calculation of exchange couplings in the electronically excited state of molecular three-spin systemsMichael Franz, Frank Neese, Sabine RichertChemical Science|August 17, 2022
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalystsIngolf Harden, Frank Neese, Giovanni BistoniChemical Science|October 6, 2023
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactionsIngolf Harden, Frank Neese, Giovanni BistoniThe Journal of Physical Chemistry. A|January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical SystemsDimitrios Maganas, Serena DeBeer, Frank NeeseInorganic Chemistry|September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case StudyDimitrios Maganas, Serena DeBeer, Frank NeeseJournal of Chemical Theory and Computation|November 30, 2018
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition StudyAhmet Altun, Frank Neese, Giovanni BistoniPageof 61