Mark Casida
Mark Casida
Département de Chimie Moléculaire (DCM), Université Grenoble Alpes (UGA)
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Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local …
ME Casida, C Jamorski, KC Casida, DR Salahub
The Journal of chemical physics 108 (11), 4439-4449, 1998
Time-dependent density functional response theory for molecules
ME Casida
Recent Advances In Density Functional Methods: (Part I), 155-192, 1995
Recent advances in density functional methods
ME Casida, DP Chong
World Scientific 1, 155-192, 1995
Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study
C Jamorski, ME Casida, DR Salahub
The Journal of chemical physics 104 (13), 5134-5147, 1996
Progress in time-dependent density-functional theory
ME Casida, M Huix-Rotllant
Annual review of physical chemistry 63, 287-323, 2012
Time-dependent density-functional theory for molecules and molecular solids
ME Casida
Journal of Molecular Structure: THEOCHEM 914 (1-3), 3-18, 2009
Nuclear magnetic resonance shielding tensors calculated with a sum-over-states density functional perturbation theory
VG Malkin, OL Malkina, ME Casida, DR Salahub
Journal of the American Chemical Society 116 (13), 5898-5908, 1994
Time-dependent density functional response theory of molecular systems: theory, computational methods, and functionals
ME Casida
Theoretical and Computational Chemistry 4, 391-439, 1996
Asymptotic correction approach to improving approximate exchange–correlation potentials: Time-dependent density-functional theory calculations of molecular excitation spectra
ME Casida, DR Salahub
The Journal of Chemical Physics 113 (20), 8918-8935, 2000
Assessment of Kohn-Sham density-functional orbitals as approximate Dyson orbitals for the calculation of electron-momentum-spectroscopy scattering cross sections
P Duffy, DP Chong, ME Casida, DR Salahub
Physical Review A 50 (6), 4707, 1994
Charge-transfer correction for improved time-dependent local density approximation excited-state potential energy curves: Analysis within the two-level model with illustration …
ME Casida, F Gutierrez, J Guan, FX Gadea, D Salahub, JP Daudey
The Journal of Chemical Physics 113 (17), 7062-7071, 2000
Excited‐state potential energy curves from time‐dependent density‐functional theory: A cross section of formaldehyde's 1A1 manifold
ME Casida, KC Casida, DR Salahub
International journal of quantum chemistry 70 (4‐5), 933-941, 1998
Comparison of density functionals for energy and structural differences between the high- and low- spin states of the hexaquoferrous …
A Fouqueau, S Mer, ME Casida, LM Lawson Daku, A Hauser, T Mineva, ...
The Journal of chemical physics 120 (20), 9473-9486, 2004
Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
E Tapavicza, I Tavernelli, U Rothlisberger, C Filippi, ME Casida
The Journal of Chemical Physics 129 (12), 2008
Generalization of the Kohn–Sham equations with constrained electron density formalism and its time‐dependent response theory formulation
ME Casida, TA Wesołowski
International journal of quantum chemistry 96 (6), 577-588, 2004
Generalization of the optimized-effective-potential model to include electron correlation: A variational derivation of the Sham-Schlüter equation for the exact exchange …
ME Casida
Physical Review A 51 (3), 2005, 1995
Assessment of Density Functionals for the High‐Spin/Low‐Spin Energy Difference in the Low‐Spin Iron(II) Tris(2,2′‐bipyridine) Complex
LM Lawson Daku, A Vargas, A Hauser, A Fouqueau, ME Casida
ChemPhysChem 6 (7), 1393-1410, 2005
Comparison of local‐density and Hartree–Fock calculations of molecular polarizabilities and hyperpolarizabilities
J Guan, P Duffy, JT Carter, DP Chong, KC Casida, ME Casida, M Wrinn
The Journal of chemical physics 98 (6), 4753-4765, 1993
Propagator corrections to adiabatic time-dependent density-functional theory linear response theory
ME Casida
The Journal of chemical physics 122 (5), 2005
Comparison of density functionals for differences between the high-(T2g5) and low-(A1g1) spin states of iron (II) compounds. IV. Results for the ferrous complexes [Fe (L)(‘NHS4’)]
G Ganzenmüller, N Berkaïne, A Fouqueau, ME Casida, M Reiher
The Journal of chemical physics 122 (23), 2005
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