Physics – Chemical Physics
Scientist
Physics
Chemical Physics
Scientist
Anharmonic force fields and thermodynamic functions using density functional theory
Anharmonic force fields of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. An extreme case of inner polarization
Assessment of Various Density Functionals and Basis Sets for the Calculation of Molecular Anharmonic Force Fields
Development of Novel Density Functionals for Thermochemical Kinetics
From ab initio quantum chemistry to molecular dynamics: The delicate case of hydrogen bonding in ammonia
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