Yang Y - Search Results

1

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

Brorsen KR, Yang Y, Pak MV, Hammes-Schiffer S. Brorsen KR, et al. Among authors: yang y. J Phys Chem Lett. 2017 May 4;8(9):2076-2081. doi: 10.1021/acs.jpclett.7b00774. Epub 2017 Apr 25. J Phys Chem Lett. 2017. PMID: 28421759

2

Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.

Yang Y, Peng D, Davidson ER, Yang W. Yang Y, et al. Among authors: yang w. J Phys Chem A. 2015 May 21;119(20):4923-32. doi: 10.1021/jp512727a. Epub 2015 Apr 30. J Phys Chem A. 2015. PMID: 25891638

3

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

Brorsen KR, Yang Y, Hammes-Schiffer S. Brorsen KR, et al. Among authors: yang y. J Phys Chem Lett. 2017 Aug 3;8(15):3488-3493. doi: 10.1021/acs.jpclett.7b01442. Epub 2017 Jul 14. J Phys Chem Lett. 2017. PMID: 28686449

4

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.

Chen Z, Zhang D, Jin Y, Yang Y, Su NQ, Yang W. Chen Z, et al. Among authors: yang w, yang y. J Phys Chem Lett. 2017 Sep 21;8(18):4479-4485. doi: 10.1021/acs.jpclett.7b01864. Epub 2017 Sep 6. J Phys Chem Lett. 2017. PMID: 28857560 Free PMC article.

5

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

Yang Y, Brorsen KR, Culpitt T, Pak MV, Hammes-Schiffer S. Yang Y, et al. J Chem Phys. 2017 Sep 21;147(11):114113. doi: 10.1063/1.4996038. J Chem Phys. 2017. PMID: 28938833

6

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

Yang Y, Culpitt T, Hammes-Schiffer S. Yang Y, et al. J Phys Chem Lett. 2018 Apr 5;9(7):1765-1770. doi: 10.1021/acs.jpclett.8b00547. Epub 2018 Mar 26. J Phys Chem Lett. 2018. PMID: 29553738

7

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

Yang Y, Culpitt T, Tao Z, Hammes-Schiffer S. Yang Y, et al. J Chem Phys. 2018 Aug 28;149(8):084105. doi: 10.1063/1.5040353. J Chem Phys. 2018. PMID: 30193501

8

Molecular Vibrational Frequencies within the Nuclear-Electronic Orbital Framework.

Yang Y, Schneider PE, Culpitt T, Pavošević F, Hammes-Schiffer S. Yang Y, et al. J Phys Chem Lett. 2019 Mar 21;10(6):1167-1172. doi: 10.1021/acs.jpclett.9b00299. Epub 2019 Feb 28. J Phys Chem Lett. 2019. PMID: 30776246

9

Enhancing the applicability of multicomponent time-dependent density functional theory.

Culpitt T, Yang Y, Pavošević F, Tao Z, Hammes-Schiffer S. Culpitt T, et al. Among authors: yang y. J Chem Phys. 2019 May 28;150(20):201101. doi: 10.1063/1.5099093. J Chem Phys. 2019. PMID: 31153172

10

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

Tao Z, Yang Y, Hammes-Schiffer S. Tao Z, et al. Among authors: yang y. J Chem Phys. 2019 Sep 28;151(12):124102. doi: 10.1063/1.5119124. J Chem Phys. 2019. PMID: 31575164

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