Jefferson Maul

Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea

Alessandro Erba, Jefferson Maul, Bartolomeo Civalleri · Chemical Communications · 2015 · 78 citations · Full text

Natural Sciences, Chemistry, Physics +17

Anharmonic Vibrational States of Solids from DFT Calculations. Part II: Implementation of the VSCF and VCI Methods

Alessandro Erba, Jefferson Maul, Matteo Ferrabone et al. · Journal of Chemical Theory and Computation · 2019 · 60 citations · Full text

Natural Sciences, Chemistry, Physics +17

Anharmonic Vibrational States of Solids from DFT Calculations. Part I: Description of the Potential Energy Surface

Alessandro Erba, Jefferson Maul, Matteo Ferrabone et al. · Journal of Chemical Theory and Computation · 2019 · 58 citations · Full text

Natural Sciences, Chemistry, Physics +17

Assessing thermochemical properties of materials through ab initio quantum-mechanical methods: the case of α-Al₂O₃

Alessandro Erba, Jefferson Maul, Raffaella Demichelis et al. · Physical Chemistry Chemical Physics · 2015 · 53 citations

Natural Sciences, Materials Science, Physics +13

Structural and elastic anisotropy of crystals at high pressures and temperatures from quantum mechanical methods: The case of Mg2SiO4 forsterite

Alessandro Erba, Jefferson Maul, Marco De La Pierre et al. · The Journal of Chemical Physics · 2015 · 52 citations · Full text

Natural Sciences, Geophysics, Materials Science +17