Jefferson Maul

Dr. Jefferson Maul

orcid

Research Focus & Metrics

Academic Career Length

12Years (2015-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

View All Publications
30 April 2019 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
AEAlessandro Erba
Alessandro Erba
JMJefferson Maul
Jefferson Maul
MFMatteo Ferrabone
Matteo Ferrabone
RDRoberto Dovesi
Roberto Dovesi
MRMichel Rerat
Michel Rerat
PCPhilippe Carbonnière
Philippe Carbonnière

30 April 2019 in Journal of Chemical Theory and Computation
Verified
Journal Article
Closed access
AEAlessandro Erba
Alessandro Erba
JMJefferson Maul
Jefferson Maul
MFMatteo Ferrabone
Matteo Ferrabone
PCPhilippe Carbonnière
Philippe Carbonnière
MRMichel Rerat
Michel Rerat
RDRoberto Dovesi
Roberto Dovesi

28 May 2015 in The Journal of Chemical Physics
Verified
Journal Article
Open access
PDF file
AEAlessandro Erba
Alessandro Erba
JMJefferson Maul
Jefferson Maul
MPM. De La Pierre
M. De La Pierre
RDRoberto Dovesi
Roberto Dovesi
We report accurate ab initio theoretical predictions of the elastic, seismic, and structural anisotropy of the orthorhombic Mg2SiO4 forsterite crystal at high pressures (up to 20 GPa) and temperatures (up to its melting point, 2163 K), which constitute earth’s upper mantle conditions. Single-crystal elastic stiffness constants are evaluated up to 20 GPa and their first- and second-order pressure derivatives reported. Christoffel’s equation is solved at several pressures: directional seismic wave velocities and related properties (azimuthal and polarization seismic anisotropies) discussed. Thermal structural and average elastic properties, as computed within the quasi-harmonic approximation of the lattice potential, are predicted at high pressures and temperatures: directional thermal expansion coefficients, first- and second-order pressure derivatives of the isothermal bulk modulus, and P-V-T equation-of-state. The effect on computed properties of five different functionals, belonging to three different classes of approximations, of the density functional theory is explicitly investigated.

27 April 2020 in Inorganic Chemistry
Verified
Journal Article
Closed access
LCLaís Chantelle
Laís Chantelle
André Luiz Menezes de OliveiraAndré Luiz Menezes de Oliveira
André Luiz Menezes de Oliveira
BKBrendan J. Kennedy
Brendan J. Kennedy
JMJefferson Maul
Jefferson Maul
MSMárcia R. S. da Silva
Márcia R. S. da Silva
ISIeda Maria Garcia dos Santos
Ieda Maria Garcia dos Santos

6 November 2018 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
WZWei Zhang
Wei Zhang
JMJefferson Maul
Jefferson Maul
DVDiana Vulpe
Diana Vulpe
PMPeyman Z. Moghadam
Peyman Z. Moghadam
DFDavid Fairen-Jimenez
David Fairen-Jimenez
MRMichael T. Ruggiero
Michael T. Ruggiero

6 December 2018 in The Journal of Physical Chemistry C
Verified
Journal Article
Closed access
RDRoberto Dovesi
Roberto Dovesi
BKB. Kirtman
B. Kirtman
LMLorenzo Maschio
Lorenzo Maschio
JMJefferson Maul
Jefferson Maul
FPFabien Pascale
Fabien Pascale
MRMichel Rerat
Michel Rerat