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Journal Articles

Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

Juntao Lai, Yi Fan, Qiang Fu, Zhenyu Li, Jinlong Yang

J. Chem. Phys. 159, 114113 (2023)

https://doi.org/10.1063/5.0167444

Published: September 2023

View article titled, Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang

J. Chem. Phys. 158, 134106 (2023)

https://doi.org/10.1063/5.0140101

Published: April 2023

View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Includes: Supplementary data

Journal Articles

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Honghui Shang, Jinlong Yang

J. Chem. Phys. 158, 130901 (2023)

https://doi.org/10.1063/5.0140724

Published: April 2023

View article titled, The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Journal Articles

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles

Xiaoning Wang, Haidi Wang, Qiquan Luo, Jinlong Yang

J. Chem. Phys. 157, 074304 (2022)

https://doi.org/10.1063/5.0100505

Published: August 2022

View article titled, Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles

Includes: Supplementary data

Journal Articles

Theoretical design of two-dimensional visible light-driven photocatalysts for overall water splitting

Cen-Feng Fu, Xiaojun Wu, Jinlong Yang

Chem. Phys. Rev. 3, 011310 (2022)

https://doi.org/10.1063/5.0079803

Published: March 2022

View article titled, Theoretical design of two-dimensional visible light-driven photocatalysts for overall water splitting

Journal Articles

Computational characterization of nanosystems

Xiongzhi Zeng, Wei Hu, Xiao Zheng, Jin Zhao, Zhenyu Li, Jinlong Yang

Chin. J. Chem. Phys. 35, 1–15 (2022)

https://doi.org/10.1063/1674-0068/cjcp2111233

Published: February 2022

View article titled, Computational characterization of nanosystems

Journal Articles

An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices

Jie Liu, Zhenyu Li, Jinlong Yang

J. Chem. Phys. 154, 244112 (2021)

https://doi.org/10.1063/5.0054822

Published: June 2021

View article titled, An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices

Includes: Supplementary data

Journal Articles

Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set

Jie Liu, Wei Hu, Jinlong Yang

J. Chem. Phys. 154, 064101 (2021)

https://doi.org/10.1063/5.0032464

Published: February 2021

View article titled, Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set

Journal Articles

Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Yu Wang, Xiaoguang Li, Jinlong Yang

J. Chem. Phys. 151, 224704 (2019)

https://doi.org/10.1063/1.5129288

Published: December 2019

View article titled, Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Journal Articles

Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

Yu Wang, Xiaoguang Li, Xiao Zheng, Jinlong Yang

J. Chem. Phys. 147, 134701 (2017)

https://doi.org/10.1063/1.4996970

Published: October 2017

View article titled, Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

Journal Articles

The stabilization of the rocksalt structured tantalum nitride

Shuanglin Hu, Canhui Xu, Yuanxia Lao, Yuan Wang, Haibin Zhang, Guo-Jun Zhang, Jinlong Yang

J. Appl. Phys. 122, 045109 (2017)

https://doi.org/10.1063/1.4989415

Published: July 2017

View article titled, The stabilization of the rocksalt structured tantalum nitride

Includes: Supplementary data

Journal Articles

Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM study

Yu Wang, Xiao Zheng, Jinlong Yang

J. Chem. Phys. 145, 154301 (2016)

https://doi.org/10.1063/1.4964675

Published: October 2016

View article titled, Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM study

Journal Articles

A many-body GW + BSE investigation of electronic and optical properties of C₂N

Jiuyu Sun, Ruiqi Zhang, Xingxing Li, Jinlong Yang

Appl. Phys. Lett. 109, 133108 (2016)

https://doi.org/10.1063/1.4963654

Published: September 2016

View article titled, A many-body GW + BSE investigation of electronic and optical properties of C2N

Journal Articles

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Wei Hu, Lin Lin, Chao Yang, Jinlong Yang

J. Chem. Phys. 141, 214704 (2014)

https://doi.org/10.1063/1.4902806

Published: December 2014

View article titled, Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Journal Articles

Double aromaticity in transition metal centered double-ring boron clusters M@B_2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8)

Chang Xu (徐畅), Longjiu Cheng (程龙玖), Jinlong Yang (杨金龙)

J. Chem. Phys. 141, 124301 (2014)

https://doi.org/10.1063/1.4895727

Published: September 2014

View article titled, Double aromaticity in transition metal centered double-ring boron clusters M@B2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8)

Journal Articles

Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system

Yu Wang, Xiao Zheng, Bin Li, Jinlong Yang

J. Chem. Phys. 141, 084713 (2014)

https://doi.org/10.1063/1.4893953

Published: August 2014

View article titled, Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system

Journal Articles

Band structure engineering of anatase TiO₂ by metal-assisted P-O coupling

Jiajun Wang, Qiangqiang Meng, Jing Huang, Qunxiang Li, Jinlong Yang

J. Chem. Phys. 140, 174705 (2014)

https://doi.org/10.1063/1.4873419

Published: May 2014

View article titled, Band structure engineering of anatase TiO2 by metal-assisted P-O coupling

Journal Articles

SiN-SiC nanofilm: A nano-functional ceramic with bipolar magnetic semiconducting character

Jiahui Zhang, Xingxing Li, Jinlong Yang

Appl. Phys. Lett. 104, 172403 (2014)

https://doi.org/10.1063/1.4874335

Published: April 2014

View article titled, SiN-SiC nanofilm: A nano-functional ceramic with bipolar magnetic semiconducting character

Journal Articles

Negative differential resistance devices by using N-doped graphene nanoribbons

Jing Huang, Weiyi Wang, Qunxiang Li, Jinlong Yang

J. Chem. Phys. 140, 164703 (2014)

https://doi.org/10.1063/1.4871739

Published: April 2014

View article titled, Negative differential resistance devices by using N-doped graphene nanoribbons

Journal Articles

Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite

Wei Hu, Zhenyu Li, Jinlong Yang

J. Chem. Phys. 139, 154704 (2013)

https://doi.org/10.1063/1.4824887

Published: October 2013

View article titled, Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite

Includes: Supplementary data

NARROW

Topics

Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles

Theoretical design of two-dimensional visible light-driven photocatalysts for overall water splitting

Computational characterization of nanosystems

An efficient adaptive variational quantum solver of the Schrödinger equation based on reduced density matrices

Two-level iterative solver for linear response time-dependent density functional theory with plane wave basis set

Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption

The stabilization of the rocksalt structured tantalum nitride

Kondo screening and spin excitation in few-layer CoPc molecular assembly stacking on Pb(111) surface: A DFT+HEOM study

A many-body GW + BSE investigation of electronic and optical properties of C₂N

Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes

Double aromaticity in transition metal centered double-ring boron clusters M@B_2n (M = Ti, Cr, Fe, Ni, Zn; n = 6, 7, 8)

Understanding the Kondo resonance in the d-CoPc/Au(111) adsorption system

Band structure engineering of anatase TiO₂ by metal-assisted P-O coupling

SiN-SiC nanofilm: A nano-functional ceramic with bipolar magnetic semiconducting character

Negative differential resistance devices by using N-doped graphene nanoribbons

Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite

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