1,721,352 research outputs found
Inexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route
No full textA TDDFT study of the electronic spectrum of s-tetrazine in the gas-phase and in aqueous solution
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Toward a general protocol for the study of static and dynamic properties of hydrogen-bonded systems
No full textFirst-row transition-metal hydrides: A challenging playground for new theoretical approaches
No full textInexpensive and accurate predictions of optical excitations in transition-metal complexes: the TDDFT/PBE0 route
No full textStructures and properties of lanthanide and actinide complexes by a new density functional approach. Lanthanum, gadolinium, lutetium and thorium halides as case studies
No full textPROTON-TRANSFER IN EXCITED ELECTRONIC STATES - ENVIRONMENTAL-EFFECTS ON THE TAUTOMERIZATION OF 2-PYRIDONE
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Exchange functionals with improved long range behaviour and adiabatic correction method without adjustable parameters.
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