The fields of theoretical and computational chemistry have come a long way since their
inception in the mid-20th century. Fifty years ago, only rudimentary approximations for very …

This article reviews recent developments and applications in the area of computational
electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and …

Thermochemical cycles that involve p K a, gas-phase acidities, aqueous solvation free
energies of neutral species, and gas-phase clustering free energies have been used with …

Photosynthesis includes capturing sunlight by an assembly of molecules, called
chlorophylls, and directing the harvested energy in the form of electronic excitations to the …

We used two theoretical methods to estimate reduction potentials and acidity constants in
Mn superoxide dismutase (MnSOD), namely combined quantum mechanical and molecular …

Magnesium tetraphenylporphyrin (MgTPP) was synthesized from meso-
tetraphenylporphyrin (H2TPP) in N, N-dimethylformamide (DMF). The photochemical …

The reaction of chlorophyll (a) with Cu2+ or Zn2+ in the presence of acetonitrile has been
studied on a slightly simplified model using DFT computations of three potential processes …

2-Aminopurine (2AP) is a fluorescent adenine analogue that is useful in part because its
substantial fluorescence quantum yield is sensitive to base stacking with native bases in ss …

The most common secondary‐ionization mechanism in positive ion matrix‐assisted laser
desorption/ionization (MALDI) involves a proton transfer reaction to ionize the analyte …

The redox potentials of the organic compounds tetrathiafulvalene (TTF) and thianthrene (TH)
in an explicit aprotic polar solvent, acetonitrile, have been computed using ab initio …