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- Fractional-charge and fractional-spin errors in range-separated density-functional theory 2017
- Full-valence density matrix renormalisation group calculations on meta-benzyne based on unrestricted natural orbitals. Revisit of seamless continuation from broken-symmetry to symmetry-adapted models for diradicals 2017
- Signatures of transient electron localisation in high-order harmonic generation 2017
- UNO DMRG CASCI calculations of effective exchange integrals for m-phenylene-bis-methylene spin clusters 2017
- Advances in molecular quantum chemistry contained in the Q-Chem 4 program package 2015
- Electric-field-induced inelastic collisions between magnetically trapped hydroxyl radicals 2013
- Kitaev honeycomb and other exotic spin models with polar molecules 2013
- Anharmonic force fields of cis- and trans-S-1 C2H2 2012
- Cooperative effects in a dense Rydberg gas 2012
- The (A)over-tilde(1)A(u) state of acetylene: ungerade vibrational levels in the region 45,800-46,550 cm(-1) 2012
- MS-CASPT2 analysis of the UV thermochromism of octamethyltrisilane 2006
- Spin-orbit coupling in biradicals. 5. Zero-field splitting in triplet dimethylnitrenium, dimethylphosphenium and dimethylarsenium cations 2005
- Multiconfigurational second-order perturbation calculation of the electronic absorption spectrum of trisilane, Si3H8 2002
- Thermodynamic perturbation theory applied to the dipolar heteronuclear dumbbell fluid 1999
- An effective Hamiltonian for an electronically excited solute in a polarizable molecular solvent 1998
- Some results for the Ballone-Pastore-Galli modification of the Martynov-Sarkisov closure for hard spheres 1997
- LOCAL STRUCTURE AND TRIPLET ENERGY MIGRATION IN PARA-DICHLOROBENZENE-PARA-DIBROMOBENZENE SOLID-SOLUTIONS 1978
- SEMIEMPIRICAL LCAO CALCULATIONS OF ELECTRONIC AND DYNAMICAL PROPERTIES OF ALPHA AND GAMMA NITROGEN CRYSTALS AND NITROGEN AGGREGATES 1974
- A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm-Dancoff approximation 2010