All Stories

  1. A Smarter Way to Cut Simulation Time for Studying Nucleation
  2. Theoretical study on the torsional potential of alkyl, donor, and acceptor substituted bithiophene: the hidden role of noncovalent interaction and backbone conjugation
  3. Assessment of density functional methods for exciton binding energies and related optoelectronic properties
  4. Rapid determination of entropy for flexible molecules in condensed phase from the two-phase thermodynamic model
  5. Rapid determination of entropy and free energy of mixtures from molecular dynamics simulations with the two-phase thermodynamic model