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1

Efficient parallel linear scaling method to get the response density matrix in all-electron real-space density-functional perturbation theory

Shang, Honghui, Liang, WanZhen, Zhang, Yunquan, Yang, Jinlong

Journal:

Computer Physics Communications

Year:

2021

File:

PDF, 2.67 MB

2021

2

Charge transfer in organic molecules for solar cells: theoretical perspective

Zhao, Yi, Liang, WanZhen

Journal:

Chemical Society Reviews

Year:

2012

Language:

english

File:

PDF, 2.37 MB

english, 2012

3

Theoretical investigation of resonance Raman scattering of dye molecules absorbed on semiconductor surfaces

Zhao, Yi, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 970 KB

english, 2011

4

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis

Liang, WanZhen, Zhao, Yi, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 342 KB

english, 2005

5

An update meta-analysis and systematic review of TAP polymorphisms as potential biomarkers for judging cancer risk

Meng, Jialin, Li, Wanzhen, Zhang, Meng, Hao, Zongyao, Fan, Song, Zhang, Li, Liang, Chaozhao

Journal:

Pathology - Research and Practice

Year:

2018

Language:

english

File:

PDF, 1.29 MB

english, 2018

6

The vibronic absorption spectra and exciton dynamics of plasmon-exciton hybrid systems in the regimes ranged from Fano antiresonance to Rabi-like splitting

Zhang, Bin, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2020

Language:

english

File:

PDF, 1.92 MB

english, 2020

7

How the Structures and Properties of Pristine and Anion Vacancy Defective OrganicâInorganic Hybrid Double Perovskites MA 2 AgIn(Br x I 1â x ) 6 Vary with Br Content x

Liu, Qi, Liang, WanZhen

Journal:

The Journal of Physical Chemistry Letters

Year:

2020

File:

PDF, 1.13 MB

2020

8

How does the nonlocal HF exchange influence the electron excitation of Bacteriochlorophyll and its assembly

Jian Song, Fang Gao, WanZhen Liang

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 613 KB

english, 2011

9

A comparative investigation on electronic structures and optical properties of C60 polymers, periodic fulleriods and carbon nanotubes

Jin Sun, WanZhen Liang, Jinlong Yang, Jisen Gao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 733 KB

english, 2005

10

Theoretical study on the excited states of rotational isomers of pyridinecarboxaldehyde vapors

Miaomiao Han, Yi Zhao, WanZhen Liang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 565 KB

english, 2007

11

Theoretical studies on the geometrical and electronic structures of N-methyle-3,4-fulleropyrrolidine

CaiRong Zhang, WanZhen Liang, HongShan Chen, YuHong Chen, ZhiQiang Wei, YouZhi Wu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 1007 KB

english, 2008

12

Fast evaluation of a linear number of local exchange matrices

WanZhen Liang, Yihan Shao, Christian Ochsenfeld, Alexis T. Bell, Martin Head-Gordon

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

13

Localized-density-matrix calculation of circular dichroism spectrum of optically active molecule

WanZhen Liang, Satoshi Yokojima, GuanHua Chen

Journal:

Chemical Physics

Year:

2003

Language:

english

File:

PDF, 194 KB

english, 2003

14

Ground-state reduced density matrices, effective Hamiltonians, and optical properties of Schiff bases of retinal

Zhongmin Su, Wanzhen Liang, Guanhua Chen

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 165 KB

english, 1999

15

Theoretical studies of vibrationally resolved absorption and emission spectra: From a single chromophore to multichromophoric oligomers/aggregates

Fang Gao, WanZhen Liang, Yi Zhao

Journal:

Science China Chemistry

Year:

2010

Language:

english

File:

PDF, 1.02 MB

english, 2010

16

Theoretical investigation of the non-Condon effect on electron transfer: Application to organic semiconductor

WeiWei Zhang, Yi Zhao, WanZhen Liang

Journal:

Science China Chemistry

Year:

2011

Language:

english

File:

PDF, 572 KB

english, 2011

17

Theoretical studies on electronic spectroscopy and dynamics with the real-time time-dependent density functional theory

Jie Liu, Zhenyu Guo, Jin Sun, Wanzhen Liang

Journal:

Frontiers of Chemistry in China

Year:

2010

Language:

english

File:

PDF, 664 KB

english, 2010

18

Semiclassical treatments of electron transfer rate from weak to strong electronic coupling regime

Yi Zhao, Wanzhen Liang

Journal:

Frontiers of Chemistry in China

Year:

2010

Language:

english

File:

PDF, 265 KB

english, 2010

19

ChemInform Abstract: Charge Transfer in Organic Molecules for Solar Cells: Theoretical Perspective

Yi Zhao, WanZhen Liang

Journal:

Year:

2012

File:

PDF, 18 KB

2012

20

A simplified approach for the coupling of excitation energy transfer

Bo Shi, Fang Gao, WanZhen Liang

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 669 KB

english, 2012

21

Theoretical Prediction of Triplet–Triplet Energy Transfer Rates in a Benzophenone–Fluorene–Naphthalene System

Si, Yubing, Liang, Wanzhen, Zhao, Yi

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 383 KB

english, 2012

22

Time-Dependent Approach to Resonance Raman Spectra Including Duschinsky Rotation and Herzberg–Teller Effects: Formalism and Its Realistic Applications

Ma, Huili, Liu, Jie, Liang, WanZhen

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

23

Analytical second derivatives of excited-state energy within the time-dependent density functional theory coupled with a conductor-like polarizable continuum model

Liu, Jie, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

24

Fast methods for resumming matrix polynomials and Chebyshev matrix polynomials

WanZhen Liang, Roi Baer, Chandra Saravanan, Yihan Shao, Alexis T Bell, Martin Head-Gordon

Journal:

Journal of Computational Physics

Year:

2004

Language:

english

File:

PDF, 152 KB

english, 2004

25

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

Liu, Jie, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

26

Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Multielectron Dynamics of Carbon Clusters C n in the Strong Laser Pulses

Sun, Jin, Liu, Jie, Liang, WanZhen, Zhao, Yi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 669 KB

english, 2008

27

Non-Condon effect on charge transport in dithiophene-tetrathiafulvalene crystal

Zhang, WeiWei, Liang, WanZhen, Zhao, Yi

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.61 MB

english, 2010

28

Non-Condon nature of fluctuating bridges on nonadiabatic electron transfer: Analytical interpretation

Zhao, Yi, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 414 KB

english, 2009

29

Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

Liu, Jie, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2011

Language:

english

File:

PDF, 428 KB

english, 2011

30

Electronic Excitation of Polyfluorenes: A Theoretical Study

Liang, WanZhen, Zhao, Yi, Sun, Jin, Song, Jian, Hu, Shuanglin, Yang, Jinlong

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006

31

Computational Insight on the Working Principles of Zinc Porphyrin Dye-Sensitized Solar Cells

Ju, Ming-Gang, Liang, WanZhen

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 739 KB

english, 2013

32

Theory and algorithms for the excited states of large molecules and molecular aggregates

WanZhen Liang, Wei Wu

Journal:

Science China Chemistry

Year:

2013

Language:

english

File:

PDF, 392 KB

english, 2013

33

Theoretical study of the low-lying electronic excited states for molecular aggregates

ZhiGang Shuai, WenJian Liu, WanZhen Liang, Qiang Shi, Hui Chen

Journal:

Science China Chemistry

Year:

2013

Language:

english

File:

PDF, 453 KB

english, 2013

34

Investigating the Structural Origin of Trpzip2 Temperature Dependent Unfolding Fluorescence Line Shape Based on a Markov State Model Simulation

Song, Jian, Gao, Fang, Cui, Raymond Z., Shuang, Feng, Liang, Wanzhen, Huang, Xuhui, Zhuang, Wei

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

35

Analytical derivative techniques for TDDFT excited-state properties: Theory and application

Chen, DanPing, Liu, Jie, Ma, HuiLi, Zeng, Qiao, Liang, WanZhen

Journal:

Science China Chemistry

Year:

2014

Language:

english

File:

PDF, 693 KB

english, 2014

36

Harmonic generation of open-ended and capped carbon nanotubes investigated by time-dependent Hartree-Fock theory

Sun, Jin, Guo, Zhenyu, Liang, WanZhen

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 658 KB

english, 2007

37

Real-Time Propagation of the Reduced One-Electron Density Matrix in Atom-Centered Orbitals: Application to Electron Injection Dynamics in Dye-Sensitized TiO 2 Clusters

Guo, Zhenyu, Liang, WanZhen, Zhao, Yi, Chen, GuanHua

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 397 KB

english, 2008

38

Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

Zeng, Qiao, Liu, Jie, Liang, WanZhen

Journal:

The Journal of Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.22 MB

english, 2014

39

Origin of High Photocatalytic Properties in the Mixed-Phase TiO 2 : A First-Principles Theoretical Study

Ju, Ming-Gang, Sun, Guangxu, Wang, Jiajun, Meng, Qiangqiang, Liang, WanZhen

Journal:

ACS Applied Materials & Interfaces

Year:

2014

Language:

english

File:

PDF, 3.68 MB

english, 2014

40

Ab Initio Calculations on the Intramolecular Electron Transfer Rates of a Bis(hydrazine) Radical Cation

Zhang, Weiwei, Zhu, Wenjuan, Liang, WanZhen, Zhao, Yi, Nelsen, Stephen F.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 382 KB

english, 2008

41

Nature of Low-Lying Excited States in H-Aggregated Perylene Bisimide Dyes: Results of TD-LRC-DFT and the Mixed Exciton Model

Pan, Fei, Gao, Fang, Liang, WanZhen, Zhao, Yi

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 317 KB

english, 2009

42

Semiclassical Treatment of Thermally Activated Electron Transfer in the Intermediate to Strong Electronic Coupling Regime under the Fast Dielectric Relaxation

Zhao, Yi, Liang, Wanzhen, Nakamura, Hiroki

Journal:

Journal of Physical Chemistry A

Year:

2009

File:

PDF, 24 KB

2009

43

Vibronic Spectra of Perylene Bisimide Oligomers: Effects of Intermolecular Charge-Transfer Excitation and Conformational Flexibility

Gao, Fang, Zhao, Yi, Liang, WanZhen

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.94 MB

english, 2011

44

Density Functional Theory Investigations of the Direct Oxidation of Methane on an Fe-Exchanged Zeolite

Liang, WanZhen, Bell, Alexis T., Head-Gordon, Martin, Chakraborty, Arup K.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 430 KB

english, 2004

45

Tuning the energy band-gap of crystalline gallium oxide to enhance photocatalytic water splitting: mixed-phase junctions

Ju, Ming-Gang, Wang, Xiang, Liang, WanZhen, Zhao, Yi, Li, Can

Journal:

Journal of Materials Chemistry A

Year:

2014

Language:

english

File:

PDF, 5.06 MB

english, 2014

46

Localized-Density-Matrix Method and Its Application to Carbon Nanotubes

Liang, WanZhen, Yokojima, Satoshi, Zhou, DongHao, Chen, GuanHua

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 121 KB

english, 2000

47

An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: Applications to localized occupied orbitals

Subotnik, Joseph E., Shao, Yihan, Liang, WanZhen, Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 512 KB

english, 2004

48

Plasmon Resonance of Isolated Gold Hollow Nanoparticles and Nanoparticle Pairs: Insights from Electronic Structure Calculations

Ma, Huili, Gao, Fang, Liang, WanZhen

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 3.48 MB

english, 2012

49

Semiclassical Treatment of Thermally Activated Electron Transfer in the Inverted Region under the Fast Dielectric Relaxation

Zhao, Yi, Han, MiaoMiao, Liang, WanZhen, Nakamura, Hiroki

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 81 KB

english, 2007

50

Controllable p and n doping of single-walled carbon nanotubes by encapsulation of organic molecules and fullerene: A theoretical investigation

Liang, WanZhen, Yang, Jinlong, Sun, Jin

Journal:

Applied Physics Letters

Year:

2005

Language:

english

File:

PDF, 516 KB

english, 2005

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