Showing results (271-280 of 609) with videos related to
Sort By:
Pageof 61
Journal of Chemical Theory and Computation|July 27, 2018
Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional TheoryGeorgi L Stoychev, Alexander A Auer, Frank NeeseJournal of the American Chemical Society|August 3, 2022
Mechanism of the Aryl-F Bond-Forming Step from Bi(V) FluoridesOriol Planas, Vytautas Peciukenas, Markus Leutzsch, et al.The Journal of Chemical Physics|March 10, 2016
SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theoryYang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.The Journal of Physical Chemistry. A|December 16, 2024
General Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled DimersTiago Leyser da Costa Gouveia, Dimitrios Maganas, Frank NeeseThe Journal of Chemical Physics|August 8, 2016
Comparison of fully internally and strongly contracted multireference configuration interaction proceduresKantharuban Sivalingam, Martin Krupicka, Alexander A Auer, et al.Inorganic Chemistry|March 29, 2005
Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectraSebastian Sinnecker, Leonardo D Slep, Eckhard Bill, et al.Journal of Chemical Theory and Computation|December 6, 2017
Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation EnergiesAchintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.The Journal of Chemical Physics|February 24, 2017
Automatic active space selection for the similarity transformed equations of motion coupled cluster methodAchintya Kumar Dutta, Marcel Nooijen, Frank Neese, et al.The Journal of Physical Chemistry. A|February 10, 2026
Bridging Vibrations and Spins: Mode-Resolved Spin-Phonon Coupling Revealed through THz EPR/Magnetic IR SimulationHaowei Chen, Maurice van Gastel, Alexander Schnegg, et al.Physical Chemistry Chemical Physics : PCCP|May 2, 2013
Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo coresShengfa Ye, Cai-Yun Geng, Sason Shaik, et al.Pageof 61