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Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties
Online Contents | 2012| -
A hierarchical transition state search algorithm
National licenceAmerican Institute of Physics | 2008| -
Resolution of the identity approximation applied to PNOF correlation calculations
Free accessArXiv | 2020| -
Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional
Free accessArXiv | 2022| -
Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
Free accessAmerican Chemical Society | 2023| -
Calculation of exchange-correlation potentials with auxiliary function densities
National licenceAmerican Institute of Physics | 2004| -
Wettability of graphene oxide functionalized with N-alkylamines: a molecular dynamics study
Royal Society of Chemistry | 2022| -
A MinMax self-consistent-field approach for auxiliary density functional theory
National licenceAmerican Institute of Physics | 2009| -
Self-assembly and recognition properties of a tetraanionic macrocyclic boronate ester in aqueous medium
National licenceRoyal Society of Chemistry | 2015| -
Excited states by coupling Piris natural orbital functionals with extended random phase approximation
Free accessArXiv | 2023| -
Copper Coordination Features of Human Islet Amyloid Polypeptide: The Type 2 Diabetes Peptide
American Chemical Society | 2016| -
Salinity and pH effects on water–oil–calcite interfaces by using molecular dynamics
Royal Society of Chemistry | 2024|
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