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NMR shieldings from density functional perturbation theory : GIPAW versus all-electron calculations
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Interface formation during silica encapsulation of colloidal CdSe/CdS quantum dots observed by in situ Raman spectroscopy
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Communication: Two types of flat-planes conditions in density functional theory
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DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
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How pervasive is the Hirshfeld partitioning?
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Polynomial scaling approximations and dynamic correlation corrections to doubly occupied configuration interaction wave functions
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Exploring the vibrational fingerprint of the electronic excitation energy via molecular dynamics
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A hybrid configuration interaction treatment based on seniority number and excitation schemes
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Deriving the Hirshfeld partitioning using distance metrics
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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen)
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Chiral selection and frequency response of spiral waves in reaction-diffusion systems under a chiral electric field
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Direct computation of parameters for accurate polarizable force fields
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Linear-response time-dependent density-functional theory with pairing fields
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Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation
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- Journal Article
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Computational approach to the study of thermal spin crossover phenomena
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Projected seniority-two orbital optimization of the antisymmetric product of one-reference orbital geminal
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Linear response theory for the density matrix renormalization group: efficient algorithms for strongly correlated excited states
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ACKS2: Atom-condensed Kohn-Sham DFT approximated to second order
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- Journal Article
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Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation
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Benchmark tests and spin adaptation for the particle-particle random phase approximation