about
Perturbative treatment of anharmonic vibrational effects on bond distances: an extended Langevin dynamics method.Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules.Construction of a parameter-free doubly hybrid density functional from adiabatic connection.A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0.Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional.Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.Integration approach at the second-order perturbation theory: applications to ionization potential and electron affinity calculations.Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment.Double hybrid functionals and the Π-system bond length alternation challenge: rivaling accuracy of post-HF methods.Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0Error accumulations in adhesive energies of dihydrogen molecular chains: performances of the XYG3 type of doubly hybrid density functionalsSelf-consistent field for fragmented quantum mechanical model of large molecular systemsH + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: validation of the density functionalsFractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionalsPreserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction ApproachApproximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham CalculationsRenormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 ApproximationDescribing strong correlation with fractional-spin correction in density functional theoryRevisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections
P50
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P50
description
investigador
@es
researcher
@en
wetenschapper
@nl
name
Neil Qiang Su
@en
Neil Qiang Su
@nl
type
label
Neil Qiang Su
@en
Neil Qiang Su
@nl
prefLabel
Neil Qiang Su
@en
Neil Qiang Su
@nl
P2456
P31
P496
0000-0001-7133-2502