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Journal of Computational Chemistry, ISSN 0192-8651, 01/2020, Volume 41, Issue 1, pp. 43 - 55
The second-order noniterative doubles-corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the... 
HRPA(D) | triplet | BENCHMARKS | EQUATIONS | HARTREE-FOCK | To be checked by Faculty | ELECTRONICALLY EXCITED-STATES | POLARIZATION PROPAGATOR CALCULATIONS | ATOMS LI | COUPLED-CLUSTER SINGLES | singlet | excited states | RPA(D) | OF-MOTION METHOD | DENSITY-FUNCTIONAL THEORY | GAUSSIAN-BASIS SETS | Full Paper | Full Papers
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2018, Volume 122, Issue 15, pp. 3919 - 3926
The low efficiency of organic photovoltaic (OPV) devices has often been attributed to the strong Coulombic interactions between the electron and hole, impeding... 
MOLECULAR PACKING | Library approved | BUCKMINSTERFULLERENE | ORGANIC SOLAR-CELLS | FILMS | SEMICONDUCTORS | STRATEGY | PHOTOVOLTAICS | CHARGE SEPARATION | POLARIZATION | CAPACITANCE | DEPOSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | ORGANIC SEMICONDUCTORS
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5124 - 5133
Journal Article
Physical Review A, ISSN 2469-9926, 04/2019, Volume 99, Issue 4
Polyatomic polar molecules are promising systems for future experiments that search for violation of time-reversal and parity symmetries due to their... 
ORDER | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | OPTICS | FOCK-SPACE | FORMULATION | BASIS-SET CONVERGENCE | YBH
Journal Article
PHYSICAL REVIEW A, ISSN 2469-9926, 09/2019, Volume 100, Issue 3
Scalar and spin-dependent relativistic effects can influence the geometries and wave functions of the ground and excited states of molecular systems in a way... 
COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | STATE PERTURBATION-THEORY | IMPLEMENTATION | ASTATINE | BASIS-SETS | METAL | MAGNETIC-PROPERTIES | OPTICS | QUANTUM-THEORY | ELECTRONIC-STRUCTURE | NATURAL ORBITALS
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 04/2020, Volume 124, Issue 16, pp. 3157 - 3169
Accurate predictions of hyperfine structure (HFS) constants are important in many areas of chemistry and physics, from the determination of nuclear electric... 
DIPOLE MOMENT | DENSITY | PERTURBATION-THEORY | CESIUM | BAF | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY-LEVELS | CHEMISTRY, PHYSICAL | MANY-BODY CALCULATIONS | ATOMS | MATRIX-ELEMENTS | ELECTRIC-FIELD GRADIENTS
Journal Article
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