Zhiyong Zhang

发表

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.

D. Yarkony, M. Barbatti, F. Plasser, 2020, The Journal of chemical physics.

Spin-Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin-Orbit Operators

Russell M. Pitzer, Satoshi Yabushita, S. Yabushita, 1999 .

Quantum Algorithm for a Convergent Series of Approximations towards the Exact Solution of the Lowest Eigenstates of a Hamiltonian

Zhiyong Zhang, 2020, 2009.03537.

Electronic Structure and Spectra of Actinyl Ions

S. R. Brozell, S. Matsika, R. Pitzer, 2001 .

Atomic orbital basis sets for use with effective core potentials

S. R. Brozell, S. Matsika, R. Pitzer, 2000 .

Ab initio study of hydrogen interaction with pure and nitrogen-doped carbon nanotubes

Kyeongjae Cho, Zhiyong Zhang, 2007 .

Spin–orbit DFT with analytic gradients and applications to heavy element compounds

Zhiyong Zhang, 2014, Theoretical Chemistry Accounts.

Spin-orbit graphical unitary group approach configuration interaction and applications to uranium compounds /

Zhiyong Zhang, 1998 .

Performance-improved photo-driven liquid crystal cell using azobenzene-grafted ladderlike polysiloxane as command layer†

Zhiyong Zhang, Naiyan Yao, Yongxing Tang, 1997 .

Effects of the Dopant Site on the Absorption Properties of CsPb1–xMxI2Br (M = Ge, Sn, Sr, and Cu): A First-Principles Investigation

Xiaobo Chen, Xiaofang Xu, L. Guan, 2020, The Journal of Physical Chemistry C.

Comparison of geometry models in the study of perovskite heterostructures

Xiaofang Xu, L. Guan, Xu Li, 2019, Applied Surface Science.

Electronic spectrum of the UO and UO(+) molecules.

R. Pitzer, Zhiyong Zhang, R. Tyagi, 2014, The journal of physical chemistry. A.

Spin–orbit interaction with nonlinear wave functions

R. Shepard, Zhiyong Zhang, S. Brozell, 2007 .

Competing dissociation channels in the infrared multiphoton decomposition of ethyl vinyl ether

F. Huisken, Y. Lee, Y. Shen, 1983 .

Dynamic Mechanisms for Ammonia Borane Thermolysis in Solvent: Deviation from Gas-Phase Minimum-Energy Pathways

Paul M. Zimmerman, Charles B. Musgrave, P. Zimmerman, 2011 .

Configuration interaction studies on the electronic states of the CUO molecule

R. Pitzer, Zhiyong Zhang, Tianxiao Yang, 2009 .

Singlet fission in pentacene through multi-exciton quantum states.

Paul M Zimmerman, P. Zimmerman, C. Musgrave, 2010, Nature chemistry.

Threshold vibrational excitation of CO2 by slow electrons.

C. W. McCurdy, W. Vanroose, T. Rescigno, 2004, Physical review letters.

High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin–orbit CI and parallel CI density

Thomas Müller, Isaiah Shavitt, Hans Lischka, 2001 .

First principles investigation of electronic structure change and energy transfer by redox in inverse spinel cathodes LiNiVO4 and LiCoVO4

Zhenlian Chen, Jun Li, Zhiyong Zhang, 2012 .

Application of relativistic quantum chemistry to the electronic energy levels of the uranyl ion

R. Pitzer, Zhiyong Zhang, 1999 .

Nonlocal model of dissociative electron attachment and vibrational excitation of NO

C. W. McCurdy, T. Rescigno, Zhiyong Zhang, 2005 .

Complex potential surface for the B 1 2 metastable state of the water anion

C. W. McCurdy, T. Rescigno, Zhiyong Zhang, 2004 .

Dynamics of dissociative attachment of electrons to water through the {sup 2}B{sub 1} metastable state of the anion

H. Meyer, C. W. McCurdy, T. Rescigno, 2004 .

A novel orientation material for liquid crystals based on modified ladder-like polysiloxanes†

Zhiyong Zhang, Yongxing Tang, L. Cui, 1997 .

An Overview of Protein Structure Prediction : From Homology to Ab Initio

Zhiyong Zhang, Zhiyong Zhang, 2003 .

Molecular dynamics study on the shear strain induced martensite-like transformation between rutile and α-PbO2 phase of titanium dioxide

Zhenyi Jiang, Zhiyong Zhang, Wen-Xuan Wang, 2021 .

Photovoltaic Effects in Asymmetrically Contacted CNT Barrier-Free Bipolar Diode

Lianmao Peng, Sheng Wang, X. Liang, 2009 .

Understanding the top-down fragmentation of 2D material in miscible liquid environment based on Hansen solubility parameters theory

Mingyang Gao, Zhiyong Zhang, Wen Zhang, 2022, FlatChem.

Electrochemical quantum tunneling for electronic detection and characterization of biological toxins

Boris Murmann, Zhiyong Zhang, Mehdi Javanmard, 2012, Defense, Security, and Sensing.

Theoretical study of the synthesis, characterization and hydrogen storage properties of a high-density hydrogen storage material: (CH3NH3)BH4

Qinfu Zhao, D. Deng, B. Suo, 2021 .

Formation of charge‐transfer complexes significantly improves the performance of polymer solar cells based on PBDTTT‐C‐T: PC71BM

Xiaowei Li, G. Fu, Zhiyong Zhang, 2015 .

Ab Initio Modeling of Schottky-Barrier Height Tuning by Yttrium at Nickel Silicide/Silicon Interface

Y. Nishi, B. Magyari-Kope, L. Geng, 2008, IEEE Electron Device Letters.

Oligomerization and autocatalysis of NH2BH2 with ammonia-borane.

Paul M Zimmerman, Ankan Paul, P. Zimmerman, 2009, Inorganic chemistry.

Simultaneous two-hydrogen transfer as a mechanism for efficient CO(2) reduction.

Paul M Zimmerman, P. Zimmerman, C. Musgrave, 2010, Inorganic chemistry.

Tuning conduction mechanism via surface termination and point defects in n-type LaAlO3/SrTiO3 interfaces

Xiaofang Xu, L. Guan, Xu Li, 2021 .

Dynami s of disso iative atta hment of ele trons to water through the 2 B 1 metastable state of the anion

C. Curdy, H. Meyer, Zhiyong Zhang, 2004 .

Origin of the structural diversity of the alkaline metal borohydride MBH4 (M = Li, Na, K, Rb and Cs): Insights from first-principles calculations

Qinfu Zhao, Zhenyi Jiang, Haiyan Zhu, 2020 .

Theoretical study of disorder-order transition of sodium borohydride

Xiaodong Zhang, Zhenyi Jiang, Yawei Dong, 2016 .

A first-principles simulation of the metal borohydride ammonia borane complex (LiBH4)2(NH3BH3) and the decomposition reaction pathway for hydrogen storage

Qinfu Zhao, Zhenyi Jiang, Haiyan Zhu, 2019, International Journal of Hydrogen Energy.

The role of free N-heterocyclic carbene (NHC) in the catalytic dehydrogenation of ammonia-borane in the nickel NHC system.

Paul M Zimmerman, Ankan Paul, P. Zimmerman, 2009, Angewandte Chemie.

From orientation disordered to ordered—An ab initio simulation on ammonia borane phase transition within van der Waals corrections

Zhiyong Zhang, Xiaodong Zhang, Qi Song, 2015, J. Comput. Chem..

Theoretical study on transport-scheme conversion of g-C3N4/TiO2 heterojunctions by oxygen vacancies

Zhenyi Jiang, Jiming Zheng, Zhiyong Zhang, 2020 .