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The Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 12, p. 124101
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 5
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, pp. 5515 - 5527
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, pp. 5515 - 5527
Due to a low-lying fragmentation channel, the X̃2B1 ← X̃1A1 photoelectron spectrum of difluoromethane is dominated by strong anharmonicity effects. We have... 
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2017, Volume 13, Issue 11, p. 5515
Due to a low-lying fragmentation channel, the X̃2B1 ← X̃1A1 photoelectron spectrum of difluoromethane is dominated by strong anharmonicity effects. We have... 
Mathematical analysis | Anharmonicity | Predictive control
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2011, Volume 134, Issue 5, pp. 054116 - 054116-14
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 5, p. 54306
The X̃ 2A2←X̃ 1A1 photoelectron spectrum of furan has been studied by a time-independent eigenstate-free Raman wave function approach based on... 
Potential energy | Mathematical analysis | Temperature effects | Anharmonicity | Eigenvectors | Subspaces | Kinetic energy
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 07/2010, Volume 132, Issue 28, pp. 9715 - 9727
A systematic study of 12 ferric and ferrous Kβ X-ray emission spectra (XES) is presented. The factors contributing to the Kβ main line and the valence to core... 
TRANSITION-METAL-COMPLEXES | APPROXIMATION | CRYSTAL-STRUCTURE | DENSITY-FUNCTIONAL CALCULATIONS | RESOLUTION | COMPOUND-II | MOLECULAR SHAPES | EDGE | CHEMISTRY, MULTIDISCIPLINARY | ELECTRONIC-STRUCTURE | PREDICTION
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2019, pp. 1 - 10
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 12/2008, Volume 112, Issue 50, pp. 12936 - 12943
Journal Article
Inorganica Chimica Acta, ISSN 0020-1693, 2008, Volume 361, Issue 4, pp. 965 - 972
Journal Article
Molecular Physics, ISSN 0026-8976, 07/2015, Volume 113, Issue 13-14, pp. 1961 - 1977
In this paper, various implementations of the analytic Hartree-Fock and hybrid density functional energy second derivatives are studied. An approximation-free... 
Hartree-Fock | molecular Hessian | COSX | Density Functional Theory | AUXILIARY BASIS-SETS | POLYATOMIC-MOLECULES | EQUILIBRIUM GEOMETRIES | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FORCE-CONSTANTS | DENSITY | ATOMS LI | ZETA VALENCE QUALITY | GAUSSIAN-BASIS SETS | AB-INITIO CALCULATION | Accuracy | Approximations
Journal Article
The Journal of chemical physics, 02/2018, Volume 148, Issue 5, p. 054306
The X̃  A ←X̃  A photoelectron spectrum of furan has been studied by a time-independent eigenstate-free Raman wave function approach based on multi-dimensional... 
Journal Article
Journal of chemical theory and computation, 11/2017, Volume 13, Issue 11, p. 5515
Due to a low-lying fragmentation channel, the X̃ B ← X̃ A photoelectron spectrum of difluoromethane is dominated by strong anharmonicity effects. We have used... 
Journal Article
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