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Journal of Chemical Theory and Computation
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May 26, 2016
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method
Elisa Rebolini, Róbert Izsák, Simen Sommerfelt Reine, et al.
The Journal of Chemical Physics
|
June 1, 2022
Revealing the exotic structure of molecules in strong magnetic fields
Miles J Pemberton, Tom J P Irons, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
November 19, 2005
The accuracy of ab initio molecular geometries for systems containing second-row atoms
Sonia Coriani, Domenico Marchesan, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
December 3, 2008
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices
Stinne Høst, Jeppe Olsen, Branislav Jansík, et al.
The Journal of Chemical Physics
|
September 8, 2014
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution
Patrick Merlot, Róbert Izsák, Alex Borgoo, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory
Michael J G Peach, Andrew M Teale, Trygve Helgaker, et al.
The Journal of Physical Chemistry. A
|
August 9, 2014
Mechanochemistry: the effect of dynamics
Hans S Smalø, Vladimir V Rybkin, Wim Klopper, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection
Sarah Reimann, Alex Borgoo, Erik I Tellgren, et al.
The Journal of Chemical Physics
|
January 15, 2018
Uniform magnetic fields in density-functional theory
Erik I Tellgren, Andre Laestadius, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
October 19, 2005
The trust-region self-consistent field method in Kohn-Sham density-functional theory
Lea Thøgersen, Jeppe Olsen, Andreas Köhn, et al.
Page
of 12
Search research articles
Search
Showing results (61-70 of 117) with videos related to
Sort By:
Page
of 12
Journal of Chemical Theory and Computation
|
May 26, 2016
Comparison of Three Efficient Approximate Exact-Exchange Algorithms: The Chain-of-Spheres Algorithm, Pair-Atomic Resolution-of-the-Identity Method, and Auxiliary Density Matrix Method
Elisa Rebolini, Róbert Izsák, Simen Sommerfelt Reine, et al.
The Journal of Chemical Physics
|
June 1, 2022
Revealing the exotic structure of molecules in strong magnetic fields
Miles J Pemberton, Tom J P Irons, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
November 19, 2005
The accuracy of ab initio molecular geometries for systems containing second-row atoms
Sonia Coriani, Domenico Marchesan, Jürgen Gauss, et al.
The Journal of Chemical Physics
|
December 3, 2008
The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices
Stinne Høst, Jeppe Olsen, Branislav Jansík, et al.
The Journal of Chemical Physics
|
September 8, 2014
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution
Patrick Merlot, Róbert Izsák, Alex Borgoo, et al.
Journal of Chemical Theory and Computation
|
November 18, 2015
Fractional Electron Loss in Approximate DFT and Hartree-Fock Theory
Michael J G Peach, Andrew M Teale, Trygve Helgaker, et al.
The Journal of Physical Chemistry. A
|
August 9, 2014
Mechanochemistry: the effect of dynamics
Hans S Smalø, Vladimir V Rybkin, Wim Klopper, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
Magnetic-Field Density-Functional Theory (BDFT): Lessons from the Adiabatic Connection
Sarah Reimann, Alex Borgoo, Erik I Tellgren, et al.
The Journal of Chemical Physics
|
January 15, 2018
Uniform magnetic fields in density-functional theory
Erik I Tellgren, Andre Laestadius, Trygve Helgaker, et al.
The Journal of Chemical Physics
|
October 19, 2005
The trust-region self-consistent field method in Kohn-Sham density-functional theory
Lea Thøgersen, Jeppe Olsen, Andreas Köhn, et al.
Page
of 12