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List of works by Yang Yang

3d-4f magnetic interaction with density functional theory plus u approach: local Coulomb correlation and exchange pathways.

scientific article published on 2 December 2013

Constrained nuclear-electronic orbital density functional theory: Energy surfaces with nuclear quantum effects

scientific article published on 01 February 2020

Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.

scientific article

Enhancing the applicability of multicomponent time-dependent density functional theory

scientific article published on 01 May 2019

Full-quantum descriptions of molecular systems from constrained nuclear-electronic orbital density functional theory

scientific article published on 01 August 2020

Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated?

scientific article

Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework

scientific article published on 04 November 2019

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework

scientific article published on 28 February 2019

Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

scientific article published on 7 July 2017

Multicomponent Time-Dependent Density Functional Theory: Proton and Electron Excitation Energies.

scientific article published on 19 March 2018

Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium

scientific article published on 01 September 2019

Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems

scientific article published on 06 July 2018

Stability conditions and local minima in multicomponent Hartree-Fock and density functional theory

scientific article published on 01 August 2018

Ultrafast Excited-State Dynamics and Photolysis in Base-Off B12Coenzymes and Analogues: Absence of the trans-Nitrogenous Ligand Opens a Channel for Rapid Nonradiative Decay

scientific article published on 01 September 2010

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