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The Journal of Chemical Physics|January 17, 2016
Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theoryChristoph Riplinger, Peter Pinski, Ute Becker, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|January 1, 2015
The discovery of Mo(III) in FeMoco: reuniting enzyme and model chemistryRagnar Bjornsson, Frank Neese, Richard R Schrock, et al.The Journal of Chemical Physics|July 2, 2018
A near-linear scaling equation of motion coupled cluster method for ionized statesAchintya Kumar Dutta, Masaaki Saitow, Christoph Riplinger, et al.Journal of Computer-Aided Molecular Design|September 8, 2016
Binding free energies in the SAMPL5 octa-acid host-guest challenge calculated with DFT-D3 and CCSD(T)Octav Caldararu, Martin A Olsson, Christoph Riplinger, et al.The Journal of Chemical Physics|May 1, 2017
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theoryMasaaki Saitow, Ute Becker, Christoph Riplinger, et al.The Journal of Physical Chemistry. A|September 30, 2025
General Spin Restricted Open-Shell Configuration Interaction Singles (GS-ROCIS): Implementation of Spin-Orbit Coupling and Zeeman Operators for Calculation of Optical and X-ray Absorption and Magnetic Circular Dichroism Spectra of Magnetically Coupled Transition Metal SystemsTiago Leyser da Costa Gouveia, Lucas Lang, Dimitrios Maganas, et al.Journal of Chemical Theory and Computation|October 14, 2022
Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic SystemsYuqi Wang, Zhigang Ni, Frank Neese, et al.Chemical Science|October 10, 2017
A combined experimental and theoretical spectroscopic protocol for determination of the structure of heterogeneous catalysts: developing the information content of the resonance Raman spectra of M1 MoVOAdam Kubas, Johannes Noak, Annette Trunschke, et al.Journal of the American Chemical Society|February 12, 2011
Dynamic hydrogen-bonding network in the distal pocket of the nitrosyl complex of Pseudomonas aeruginosa cd1 nitrite reductaseMarina Radoul, Dmytro Bykov, Serena Rinaldo, et al.Journal of Chemical Theory and Computation|January 19, 2018
Domain-Based Local Pair Natural Orbital Version of Mukherjee's State-Specific Coupled Cluster MethodJiri Brabec, Jakub Lang, Masaaki Saitow, et al.Pageof 54