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The Dalton quantum chemistry program systemDipole allowed transitions in GdF: A four-component relativistic general open-shell configuration interaction study.Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.Relativistic four- and two-component calculations of parity violation effects in chiral tungsten molecules of the form NWXYZ (X, Y, Z = H, F, Cl, Br, or I).Progress toward the first observation of parity violation in chiral molecules by high-resolution laser spectroscopy.A chiral rhenium complex with predicted high parity violation effects: synthesis, stereochemical characterization by VCD spectroscopy and quantum chemical calculations.Strong enhancement of parity violation effects in chiral uranium compounds.Recent experimental and theoretical developments towards the observation of parity violation (PV) effects in molecules by spectroscopy.The electronic structure of the triiodide ion from relativistic correlated calculations: a comparison of different methodologies.An oxorhenium complex bearing a chiral cyclohexane-1-olato-2-thiolato ligand: Synthesis, stereochemistry, and theoretical study of parity violation vibrational frequency shifts.4-Component relativistic calculations of L3 ionization and excitations for the isoelectronic species UO2(2+), OUN(+) and UN2.Quadratic response functions in the relativistic four-component Kohn-Sham approximation.Nuclear size effects in vibrational spectra.Analysis of parity violation in chiral molecules.A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis.Four-Component Damped Density Functional Response Theory Study of UV/Vis Absorption Spectra and Phosphorescence Parameters of Group 12 Metal-Substituted Porphyrins.Analytic one-electron properties at the 4-component relativistic coupled cluster level with inclusion of spin-orbit coupling.Four-component relativistic calculations in solution with the polarizable continuum model of solvation: theory, implementation, and application to the group 16 dihydrides H2X (X = O, S, Se, Te, Po).Linear complex polarization propagator in a four-component Kohn-Sham framework.The molecular mean-field approach for correlated relativistic calculations.Bonding analysis using localized relativistic orbitals: water, the ultrarelativistic case and the heavy homologues H2X (X = Te, Po, eka-Po).Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).Electron correlation within the relativistic no-pair approximation.Beyond the electric-dipole approximation: A formulation and implementation of molecular response theory for the description of absorption of electromagnetic field radiation.Diatomic molecules between very heavy elements of group 13 and group 17: A study of relativistic effects on bondingRelativistic effects on the bonding of heavy and superheavy hydrogen halidesRelativistic second-order many-body and density-functional theory for the parity-violation contribution to theC‐Fstretching mode in CHFClBrMössbauer spectroscopy for heavy elements: a relativistic benchmark study of mercuryZero field splitting of the chalcogen diatomics using relativistic correlated wave-function methodsRelativistic quantum chemistry on quantum computersApproximate relativistic electronic structure methods based on the quaternion modified Dirac equationRelativistic four-component calculations of indirect nuclear spin–spin couplings in MH4 (M=C, Si, Ge, Sn, Pb) and Pb(CH3)3HOn the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic propertiesA fully relativistic Dirac–Hartree–Fock and second-order Mo/ller–Plesset study of the lanthanide and actinide contractionMolecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halidesThe 4-component random phase approximation method applied to the calculation of frequency-dependent dipole polarizabilitiesThe electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited statesMethodological aspects in the calculation of parity-violating effects in nuclear magnetic resonance parametersElectric field effects on the shielding constants of noble gases: A four-component relativistic Hartree-Fock studyStatic and Frequency-Dependent Dipole–Dipole Polarizabilities of All Closed-Shell Atoms up to Radium: A Four-Component Relativistic DFT Study
P50
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P50
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