Neil Qiang Su: search on Z-Library

Annual Review of Physical Chemistry

Journal:

Year:

2017

Language:

english

File:

PDF, 782 KB

english, 2017

H + H2 quantum dynamics using potential energy surfaces based on the XYG3 type of doubly hybrid density functionals: Validation of the density functionals

Su, Neil Qiang, Chen, Jun, Sun, Zhigang, Zhang, Dong H., Xu, Xin

Journal:

Year:

2015

Language:

english

File:

PDF, 5.81 MB

english, 2015

The integration approach at the second-order perturbation theory: Applications to ionization potential and electron affinity calculations

Journal:

Proceedings of the National Academy of Sciences

Year:

2015

Language:

english

File:

PDF, 998 KB

english, 2015

Doubly hybrid density functionals that correctly describe both density and energy for atoms

Su, Neil Qiang, Zhu, Zhenyu, Xu, Xin

Journal:

Year:

2018

Language:

english

File:

PDF, 580 KB

english, 2018

Beyond the mean-field microkinetics: Towards the accurate and efficient theoretical modeling in heterogeneous catalysis

Chen, Zheng, Wang, He, Su, Neil Qiang, Duan, Sai, shen, Tonghao, Xu, Xin

Journal:

ACS Catalysis

Year:

2018

Language:

english

File:

PDF, 729 KB

english, 2018

Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods

Neil Qiang Su, Igor Ying Zhang, Jianming Wu, Xin Xu

Journal:

Frontiers of Chemistry in China

Year:

2011

Language:

english

File:

PDF, 468 KB

english, 2011

Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0

Zhang, Igor Ying, Su, Neil Qiang, Brémond, Éric A. G., Adamo, Carlo, Xu, Xin

Journal:

Su, Neil Qiang, Zhang, Igor Ying, Xu, Xin

Year:

2012

Language:

english

File:

PDF, 447 KB

english, 2012

Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

Journal:

Year:

2013

Language:

english

File:

PDF, 587 KB

english, 2013

Construction of a parameter-free doubly hybrid density functional from adiabatic connection

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 850 KB

english, 2014

Fractional Charge Behavior and Band Gap Predictions with the XYG3 Type of Doubly Hybrid Density Functionals

Su, Neil Qiang, Yang, Weitao, Mori-Sánchez, Paula, Xu, Xin

Journal:

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method

Shen, Tonghao, Su, Neil Qiang, Wu, Anan, Xu, Xin

Journal:

Su, Neil Qiang, Zhang, Igor Ying, Xu, Xin

Year:

2014

Language:

english

File:

PDF, 574 KB

english, 2014

Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment

Journal:

Wykes, Michael, Su, Neil Qiang, Xu, Xin, Adamo, Carlo, Sancho-García, Juan-Carlos

Year:

2013

Language:

english

File:

PDF, 92 KB

english, 2013

Double Hybrid Functionals and the Π-System Bond Length Alternation Challenge: Rivaling Accuracy of Post-HF Methods

Journal:

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

Toward the construction of parameter-free doubly hybrid density functionals

International Journal of Quantum Chemistry

Journal:

Year:

2015

Language:

english

File:

PDF, 482 KB

english, 2015

Error Accumulations in Adhesive Energies of Dihydrogen Molecular Chains: Performances of the XYG3 Type of Doubly Hybrid Density Functionals

Journal of Physical Chemistry A

Journal:

Year:

2015

Language:

english

File:

PDF, 2.87 MB

english, 2015

A comparison of geometric parameters from PBE-based doubly hybrid density functionals PBE0-DH, PBE0-2, and xDH-PBE0

Su, Neil Qiang, Adamo, Carlo, Xu, Xin

Journal:

Year:

2013

Language:

english

File:

PDF, 681 KB

english, 2013

A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals

Bremond, Eric, Savarese, Marika, Su, Neil Qiang, Pérez-Jiménez, Ángel José, Xu, Xin, Sancho-García, Juan-Carlos, Adamo, Carlo

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 915 KB

english, 2015

Benchmarking Density-Functionals on Structural Parameters of Small/Medium-Sized Organic Molecules

Journal:

Year:

2016

Language:

english

File:

PDF, 221 KB

english, 2016

Second-order perturbation theory for fractional occupation systems: Applications to ionization potential and electron affinity calculations

Journal:

Year:

2016

Language:

english

File:

PDF, 1.13 MB

english, 2016

Self-consistent field for fragmented quantum mechanical model of large molecular systems

Jin, Yingdi, Su, Neil Qiang, Xu, Xin, Hu, Hao

Journal:

Year:

2016

Language:

english

File:

PDF, 468 KB

english, 2016

The XYG3 type of doubly hybrid density functionals

Wiley Interdisciplinary Reviews: Computational Molecular Science

Journal:

Year:

2016

Language:

english

File:

PDF, 983 KB

english, 2016

Beyond energies: Geometry predictions with the XYG3 type of doubly hybrid density functionals

Xu, Xin, su, neil qiang

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 2.05 MB

english, 2016

When does a functional correctly describe both the structure and the energy of the transition state?

Su, Neil Qiang, Pernot, Pascal, Xu, Xin, Savin, Andreas

Journal:

Journal of Molecular Modeling

Year:

2017

Language:

english

File:

PDF, 2.97 MB

english, 2017

Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation

Zhang, Xiao, Li, Xueqian, Zhang, Du, Su, Neil Qiang, Yang, Weitao, Everitt, Henry O., Liu, Jie

Journal:

Nature Communications

Year:

2017

Language:

english

File:

PDF, 1.57 MB

english, 2017

Response to “Comment on ‘Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0”’ [J. Chem. Phys. 143, 187101 (2015)]

Zhang, Igor Ying, Su, Neil Qiang, Brémond, Éric A. G., Adamo, Carlo, Xu, Xin

Journal:

Year:

2015

Language:

english

File:

PDF, 329 KB

english, 2015

Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle–Particle Random Phase Approximation

Zhang, Du, Su, Neil Qiang, Yang, Weitao

Journal:

Year:

2017

Language:

english

File:

PDF, 544 KB

english, 2017

Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional

Chen, Jun, Su, Neil Qiang, Xu, Xin, Zhang, Dong H.

Journal:

Year:

2017

Language:

english

File:

PDF, 1.04 MB

english, 2017

Multireference density functional theory with generalized auxiliary systems for ground and excited states

Chen, Zehua, Zhang, Du, Jin, Ye, Yang, Yang, Su, Neil Qiang, Yang, Weitao

Journal:

Year:

2017

Language:

english

File:

PDF, 548 KB

english, 2017

Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations

Jin, Ye, Zhang, Du, Chen, Zehua, Su, Neil Qiang, Yang, Weitao

Journal:

Proceedings of the National Academy of Sciences

Year:

2017

Language:

english

File:

PDF, 663 KB

english, 2017

Localized Orbital Scaling Correction for Systematic Elimination of Delocalization Error in Density Functional Approximations

Li, Chen, Zheng, Xiao, Su, Neil Qiang, Yang, Weitao

Journal:

National Science Review

Year:

2017

Language:

english

File:

PDF, 1011 KB

english, 2017

Plasmon-Enhanced Catalysis: Distinguishing Thermal and Non-Thermal Effects

Zhang, Xiao, Li, Xueqian Lucy, Reish, Matthew Ellis, Zhang, Du, Su, Neil Qiang, Gutierrez Vela, Yael, Moreno, F., Yang, Weitao, Everitt, Henry O., Liu, Jie

Journal:

Nano Letters

Year:

2018

Language:

english

File:

PDF, 1.65 MB

english, 2018

Describing strong correlation with fractional-spin correction in density functional theory

Su, Neil Qiang, Li, Chen, Yang, Weitao

Journal:

Year:

2018

Language:

english

File:

PDF, 902 KB

english, 2018

Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

Mei, Yuncai, Li, Chen, Su, Neil Qiang, Yang, Weitao

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 609 KB

english, 2019

Renormalized Singles Green's Function for Quasi-particle Calculations beyond the G 0W 0 approximation

Jin, Ye, Su, Neil Qiang, Yang, Weitao

Journal:

McCann, Clare M., Christgen, Beate, Roberts, Jennifer A., Su, Jian-Qiang, Arnold, Kathryn E., Gray, Neil D., Zhu, Yong-Guan, Graham, David W.

Year:

2019

Language:

english

File:

PDF, 468 KB

english, 2019

Understanding drivers of antibiotic resistance genes in High Arctic soil ecosystems

Journal:

Environment International

Year:

2019

Language:

english

File:

PDF, 1.54 MB

english, 2019

Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory

Journal:

Year:

2019

Language:

english

File:

PDF, 624 KB

english, 2019

Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory

Journal:

Su, Neil Qiang, Mahler, Aaron, Yang, Weitao

Year:

2019

File:

PDF, 624 KB

2019

Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach

Journal: