Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table
DFT and SERS Study of Adsorption of 1,4-Dimethoxy-2-nitro-3-methylanthracene-9,10-dione onto Silver Nanoparticles
What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?
Frustration, ring exchange, and the absence of long-range order in EtMe3Sb[Pd(dmit)(2)](2): From first principles to many-body theory
Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing
Impact of low-cost methods in the description of excimer and exciplex formation: pyrene-pyrene and pyrene-naphthalene case studies
Determination of Block Size in Poly(ethylene oxide)-b-polystyrene Block Copolymers by Matrix-Assisted Laser Desorption/Ionization Time-of-Flight Mass Spectrometry
Impact of the redox state of flavin chromophores on the UV-vis spectra, redox and acidity constants and electron affinities
New push-pull dyes based on 2-(3-oxo-2,3-dihydro-1H-cyclopenta[b] naphthalen-1-ylidene)malononitrile: An amine-directed synthesis
