Showing results (241-250 of 540) with videos related to
Sort By:
Pageof 54
Nature Chemistry|September 23, 2014
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanicsSandeep Sharma, Kantharuban Sivalingam, Frank Neese, et al.The Journal of Chemical Physics|November 10, 2017
Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systemsLee M J Huntington, Martin Krupička, Frank Neese, et al.Journal of Chemical Theory and Computation|January 5, 2018
Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron IntegralsGeorgi L Stoychev, Alexander A Auer, Róbert Izsák, et al.Journal of Chemical Theory and Computation|January 7, 2021
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large SystemsZhigang Ni, Yang Guo, Frank Neese, et al.The Journal of Physical Chemistry. A|April 3, 2019
Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster StudyReza Ghafarian Shirazi, Frank Neese, Dimitrios A Pantazis, et al.Inorganic Chemistry|October 30, 2012
Zero-field splitting in a series of structurally related mononuclear Ni(II)-bispidine complexesMihail Atanasov, Peter Comba, Stefan Helmle, et al.Journal of the American Chemical Society|October 18, 2012
ENDOR spectroscopy and DFT calculations: evidence for the hydrogen-bond network within α2 in the PCET of E. coli ribonucleotide reductaseTomislav Argirević, Christoph Riplinger, JoAnne Stubbe, et al.Journal of Chemical Theory and Computation|October 20, 2023
Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFTHagen Neugebauer, Peter Pinski, Stefan Grimme, et al.ACS Central Science|June 29, 2026
Local Energy Decomposition of Intramolecular Interactions: The CovaLED Approach and Its Application to Molecular Recognition in Biomolecular AssembliesMartina Colucci, Christoph Riplinger, Ahmet Altun, et al.Journal of Chemical Theory and Computation|June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster TheoryGiovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.Pageof 54