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Frank Neese

Showing results (161-170 of 560) with videos related to

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Faraday Discussions|April 12, 2016
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistryDimitrios Maganas, Annette Trunschke, Robert Schlögl, et al.
Journal of Chemical Theory and Computation|February 1, 2019
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster FrameworkAhmet Altun, Masaaki Saitow, Frank Neese, et al.
Inorganic Chemistry|January 8, 2020
Where Is the Fluoro Wall?: A Quantum Chemical InvestigationJulian D Rolfes, Maurice van Gastel, Frank Neese
Inorganic Chemistry|June 27, 2019
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster TheoryAnneke Dittmer, Róbert Izsák, Frank Neese, et al.
Journal of the American Chemical Society|July 10, 2018
Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the ReactivityBhaskar Mondal, Frank Neese, Eckhard Bill, et al.
Inorganic Chemistry|July 19, 2005
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio studyKallol Ray, Thomas Weyhermüller, Frank Neese, et al.
The Journal of Chemical Physics|October 15, 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitalsChristoph Riplinger, Barbara Sandhoefer, Andreas Hansen, et al.
Nature Reviews. Chemistry|May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopyZachary Mathe, Dimitrios Maganas, Frank Neese, et al.
The Journal of Chemical Physics|June 15, 2020
The ORCA quantum chemistry program packageFrank Neese, Frank Wennmohs, Ute Becker, et al.
Journal of Computational Chemistry|June 3, 2020
All-electron scalar relativistic basis sets for the elements Rb-XeJulian D Rolfes, Frank Neese, Dimitrios A Pantazis
Pageof 56

Showing results (161-170 of 560) with videos related to

Sort By:
Pageof 56
Faraday Discussions|April 12, 2016
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistryDimitrios Maganas, Annette Trunschke, Robert Schlögl, et al.
Journal of Chemical Theory and Computation|February 1, 2019
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster FrameworkAhmet Altun, Masaaki Saitow, Frank Neese, et al.
Inorganic Chemistry|January 8, 2020
Where Is the Fluoro Wall?: A Quantum Chemical InvestigationJulian D Rolfes, Maurice van Gastel, Frank Neese
Inorganic Chemistry|June 27, 2019
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster TheoryAnneke Dittmer, Róbert Izsák, Frank Neese, et al.
Journal of the American Chemical Society|July 10, 2018
Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the ReactivityBhaskar Mondal, Frank Neese, Eckhard Bill, et al.
Inorganic Chemistry|July 19, 2005
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio studyKallol Ray, Thomas Weyhermüller, Frank Neese, et al.
The Journal of Chemical Physics|October 15, 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitalsChristoph Riplinger, Barbara Sandhoefer, Andreas Hansen, et al.
Nature Reviews. Chemistry|May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopyZachary Mathe, Dimitrios Maganas, Frank Neese, et al.
The Journal of Chemical Physics|June 15, 2020
The ORCA quantum chemistry program packageFrank Neese, Frank Wennmohs, Ute Becker, et al.
Journal of Computational Chemistry|June 3, 2020
All-electron scalar relativistic basis sets for the elements Rb-XeJulian D Rolfes, Frank Neese, Dimitrios A Pantazis
Pageof 56