keywords 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, 0306 Physical Chemistry (incl. Structural), 0307 Theoretical and Computational Chemistry
publication venue for A rapid, spatially dispersive frequency comb spectrograph aimed at gas phase chemical reaction kinetics 2020 Quantum-state-specific reaction rate measurements for the photo-induced reaction Ca+ + O-2 CaO+ + O 2019 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 Spontaneous emission from C-2(d (3)Pi g) and C-3(A (1)Pi(u)) during laser irradiation of soot particles 2010 Conical intersections in solution: non-equilibrium versus equilibrium solvation 2006 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 On the Fokker-Planck equation for the linear chain 1974 SEMIEMPIRICAL LCAO CALCULATIONS OF ELECTRONIC AND DYNAMICAL PROPERTIES OF ALPHA AND GAMMA NITROGEN CRYSTALS AND NITROGEN AGGREGATES 1974