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Journal of the American Chemical Society|February 26, 2004
Calculating the electron paramagnetic resonance parameters of exchange coupled transition metal complexes using broken symmetry density functional theory: application to a MnIII/MnIV model compoundSebastian Sinnecker, Frank Neese, Louis Noodleman, et al.The Journal of Chemical Physics|December 23, 2021
An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matricesChristian Kollmar, Kantharuban Sivalingam, Yang Guo, et al.Inorganic Chemistry|September 27, 2018
Chemical Tuning of Magnetic Exchange Couplings Using Broken-Symmetry Density Functional TheoryGrégoire David, Frank Wennmohs, Frank Neese, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 12, 2007
Electronic structures of five-coordinate complexes of iron containing zero, one, or two pi-radical ligands: a broken-symmetry density functional theoretical studyKrzysztof Chłopek, Nicoleta Muresan, Frank Neese, et al.Inorganic Chemistry|October 9, 2023
Theoretical Magnetic Relaxation and Spin-Phonon Coupling Study in a Series of Molecular Engineering Designed Bridged Dysprosocenium AnaloguesKamil Kotrle, Mihail Atanasov, Frank Neese, et al.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 NeeseThe 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.Pageof 54