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1

Introductory lecture: Nonadiabatic effects in chemical dynamics

Jasper, Ahren W., Zhu, Chaoyuan, Nangia, Shikha, Truhlar, Donald G.

Journal:

Faraday Discussions

Année:

2004

Langue:

english

Fichier:

PDF, 242 KB

english, 2004

2

Electron-Deficient Pyrimidine Adopted in Porphyrin Sensitizers: A Theoretical Interpretation of π-Spacers Leading to Highly Efficient Photo-to-Electric Conversion Performances in Dye-Sensitized Solar Cells

Guo, Meiyuan, He, Rongxing, Dai, Yulan, Shen, Wei, Li, Ming, Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 4.34 MB

english, 2012

3

Theory of nonadiabatic transition for general two-state curve crossing problems. II. Landau–Zener case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1995

Langue:

english

Fichier:

PDF, 650 KB

english, 1995

4

Theoretical Study on Structure and Sum-Frequency Generation (SFG) Spectroscopy of Styrene–Graphene Adsorption System

Lin, Chih-Kai, Shih, Chun-Chi, Niu, Yingli, Tsai, Min-Yeh, Shiu, Ying-Jen, Zhu, Chaoyuan, Hayashi, Michitoshi, Lin, Sheng Hsien

Journal:

The Journal of Physical Chemistry C

Année:

2013

Langue:

english

Fichier:

PDF, 503 KB

english, 2013

5

Coherent switching with decay of mixing: An improved treatment of electronic coherence for non-Born–Oppenheimer trajectories

Zhu, Chaoyuan, Nangia, Shikha, Jasper, Ahren W., Truhlar, Donald G.

Journal:

The Journal of Chemical Physics

Année:

2004

Langue:

english

Fichier:

PDF, 377 KB

english, 2004

6

A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH 3 ) n ](M = Be, Mg and Ca; n = 1-3)

Liang, Yan Ying, Li, Bo, Xu, Xuan, Long Gu, Feng, Zhu, Chaoyuan

Journal:

Journal of Computational Chemistry

Année:

2018

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2018

7

Theoretical treatment of anharmonic effect on molecular absorption, fluorescence spectra, and electron transfer

Chaoyuan Zhu, Kuo Kan Liang, Michitoshi Hayashi, Sheng Hsien Lin

Journal:

Chemical Physics

Année:

2009

Langue:

english

Fichier:

PDF, 679 KB

english, 2009

8

Ab initio studies of excited electronic state S2 of pyrazine and Franck–Condon simulation of its absorption spectrum

Rongxing He, Chaoyuan Zhu, Chih-Hao Chin, Sheng Hsien Lin

Journal:

Chemical Physics Letters

Année:

2009

Langue:

english

Fichier:

PDF, 415 KB

english, 2009

9

Usefulness of the newly completed semiclassical theory of curve crossing: multi-channel resonant scattering

Chaoyuan Zhu, Hiroki Nakamura

Journal:

Chemical Physics Letters

Année:

1997

Langue:

english

Fichier:

PDF, 525 KB

english, 1997

10

Semiclassical treatment of resonances in the collinear O + HO exchange reaction

Gennady V. Mil'nikov, Chaoyuan Zhu, Hiroki Nakamura, Vladimir I. Osherov

Journal:

Chemical Physics Letters

Année:

1998

Langue:

english

Fichier:

PDF, 120 KB

english, 1998

11

Theoretical study on S1(1B3u) state electronic structure and absorption spectrum of pyrazine

RongXing He, ChaoYuan Zhu, Chih-Hao Chin, Sheng-Hsien Lin

Journal:

Science China Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 726 KB

english, 2008

12

Two-by-two diabatic approach for multi-channel curve crossing problems

Chaoyuan Zhu, Hiroki Nakamura

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 400 KB

english, 1996

13

Numerical method for the two-state linear curve crossing: nonadiabatic tunneling case

Chaoyuan Zhu, Hiroki Nakamura

Journal:

Computer Physics Communications

Année:

1993

Langue:

english

Fichier:

PDF, 487 KB

english, 1993

14

The Role of the nπ* 1Au State in the Photoabsorption and Relaxation of Pyrazine

Dr. Chih-Kai Lin, Dr. Yingli Niu, Prof. Chaoyuan Zhu, Prof. Zhigang Shuai, Prof. Sheng Hsien Lin

Journal:

Chemistry – An Asian Journal

Année:

2011

Langue:

english

Fichier:

PDF, 590 KB

english, 2011

15

Density matrix method and ultrafast processes

YingLi Niu, ChihKai Lin, ChaoYuan Zhu, Hirobumi Mineo, ShengDer Chao, Yuichi Fujimura, Michitoshi Hayashi, ShengHsien Lin

Journal:

Science China Chemistry

Année:

2012

Langue:

english

Fichier:

PDF, 830 KB

english, 2012

16

Anharmonic Franck–Condon simulation of the absorption and fluorescence spectra for the low-lying S1 and S2 excited states of pyrimidine

Ling Yang, Chaoyuan Zhu, Jianguo Yu, Sheng Hsien Lin

Journal:

Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.12 MB

english, 2012

17

Absorption and fluorescence spectra of the neutral and anionic green fluorescent protein chromophore: Franck–Condon simulation

Tsung-wei Huang, Ling Yang, Chaoyuan Zhu, Sheng Hsien Lin

Journal:

Chemical Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2012

18

Unified semiclassical theory for the two-state system: An analytical solution for general nonadiabatic tunneling

Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

The Journal of Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 417 KB

english, 2006

19

Nonlinear responses of degenerate two-level systems to intense few-cycle pulses

Nagaya, Kuninobu, Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

The Journal of Chemical Physics

Année:

2007

Langue:

english

Fichier:

PDF, 2.60 MB

english, 2007

20

Theory of nonadiabatic transition for general two-state curve crossing problems. I. Nonadiabatic tunneling case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 1.28 MB

english, 1994

21

Non-Born−Oppenheimer Molecular Dynamics

Jasper, Ahren W., Nangia, Shikha, Zhu, Chaoyuan, Truhlar, Donald G.

Journal:

Accounts of Chemical Research

Année:

2006

Langue:

english

Fichier:

PDF, 210 KB

english, 2006

22

Enhanced optical absorption and photocatalytic activity of anatase TiO2 through (Si,Ni) codoping

Lin, Yanming, Jiang, Zhenyi, Zhu, Chaoyuan, Hu, Xiaoyun, Zhang, Xiaodong, Zhu, Haiyan, Fan, Jun

Journal:

Applied Physics Letters

Année:

2012

Langue:

english

Fichier:

PDF, 1.01 MB

english, 2012

23

Franck-Condon simulation of vibrationally resolved optical spectra for zinc complexes of phthalocyanine and tetrabenzoporphyrin including the Duschinsky and Herzberg-Teller effects

Guo, Meiyuan, He, Rongxing, Dai, Yulan, Shen, Wei, Li, Ming, Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 909 KB

english, 2012

24

C/B codoping effect on band gap narrowing and optical performance of TiO2 photocatalyst: a spin-polarized DFT study

Lin, Yanming, Jiang, Zhenyi, Zhu, Chaoyuan, Hu, Xiaoyun, Zhang, Xiaodong, Zhu, Haiyan, Fan, Jun, Lin, Sheng Hsien

Journal:

Journal of Materials Chemistry A

Année:

2013

Langue:

english

Fichier:

PDF, 585 KB

english, 2013

25

Quantum Chemical Calculations of Intramolecular Vibrational Redistribution and Energy Transfer of Dipeptides (GlyTyr and LeuTyr) and Applications to the RRKM Theory

Yang, Ling, Niu, Yingli, Zhu, Chaoyuan, Fujimura, Yuichi, Shiu, Yingjen, Yu, Jian-Guo, Lin, Sheng-Hsien

Journal:

Journal of the Chinese Chemical Society

Année:

2013

Langue:

english

Fichier:

PDF, 1.62 MB

english, 2013

26

Exploring the role of varied-length spacers in charge transfer: a theoretical investigation on pyrimidine-bridged porphyrin dyes

Guo, Meiyuan, Li, Ming, Dai, Yulan, Shen, Wei, Peng, Jingdong, Zhu, Chaoyuan, Lin, Sheng Hsien, He, Rongxing

Journal:

Année:

2013

Langue:

english

Fichier:

PDF, 1.43 MB

english, 2013

27

Non-Born-Oppenheimer Liouville-von Neumann Dynamics. Evolution of a Subsystem Controlled by Linear and Population-Driven Decay of Mixing with Decoherent and Coherent Switching

Zhu, Chaoyuan, Jasper, Ahren W., Truhlar, Donald G.

Journal:

Journal of Chemical Theory and Computation

Année:

2005

Langue:

english

Fichier:

PDF, 99 KB

english, 2005

28

Topology of conical∕surface intersections among five low-lying electronic states of CO2: Multireference configuration interaction calculations

Zhou, Bo, Zhu, Chaoyuan, Wen, Zhenyi, Jiang, Zhenyi, Yu, Jianguo, Lee, Yuan-Pern, Lin, Sheng Hsien

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 1.34 MB

english, 2013

29

Electronic and optical performances of Si and Fe-codoped TiO2 nanoparticles: A photocatalyst for the degradation of methylene blue

Lin, Yanming, Jiang, Zhenyi, Zhu, Chaoyuan, Hu, Xiaoyun, Zhang, Xiaodong, Zhu, Haiyan, Fan, Jun, Lin, Sheng Hsien

Journal:

Applied Catalysis B: Environmental

Année:

2013

Langue:

english

Fichier:

PDF, 1.35 MB

english, 2013

30

The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst: A density functional study

Lin, Yanming, Jiang, Zhenyi, Zhang, Ruiqin, Zhu, Chaoyuan, Hu, Xiaoyun, Zhang, Xiaodong, Zhu, Haiyan

Journal:

Journal of Catalysis

Année:

2014

Langue:

english

Fichier:

PDF, 873 KB

english, 2014

31

Noncovalent interaction and its influence on excited-state behavior: A theoretical study on the mixed coaggregates of dicyanonaphthalene and pyrazoline

Dai, Yulan, Guo, Meiyuan, Peng, Jingdong, Shen, Wei, Li, Ming, He, Rongxing, Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

Chemical Physics Letters

Année:

2013

Langue:

english

Fichier:

PDF, 751 KB

english, 2013

32

The optical absorption and hydrogen production by water splitting of (Si,Fe)-codoped anatase TiO2 photocatalyst

Lin, Yanming, Jiang, Zhenyi, Zhu, Chaoyuan, Hu, Xiaoyun, Zhu, Haiyan, Zhang, Xiaodong, Fan, Jun, Lin, Sheng Hsien

Journal:

International Journal of Hydrogen Energy

Année:

2013

Langue:

english

Fichier:

PDF, 697 KB

english, 2013

33

The two-state linear curve crossing problems revisited. I. Analysis of Stokes phenomenon and expressions for scattering matrices

Zhu, Chaoyuan, Nakamura, Hiroki, Re, Nazzareno, Aquilanti, Vincenzo

Journal:

The Journal of Chemical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 965 KB

english, 1992

34

The two-state linear curve crossing problems revisited. III. Analytical approximations for Stokes constant and scattering matrix: Nonadiabatic tunneling case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1993

Langue:

english

Fichier:

PDF, 1.01 MB

english, 1993

35

Stokes constants for a certain class of second-order ordinary differential equations

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

Journal of Mathematical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 1.48 MB

english, 1992

36

Semiclassical theory of multi-channel curve crossing problems: Nonadiabatic tunneling case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 455 KB

english, 1997

37

Two-state linear curve crossing problems revisited. IV. The best analytical formulas for scattering matrices

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1994

Langue:

english

Fichier:

PDF, 912 KB

english, 1994

38

Improvement of the adiabatic phase integral for the Landau–Zener-type curve crossing

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1998

Langue:

english

Fichier:

PDF, 251 KB

english, 1998

39

Landscapes of Four-Enantiomer Conical Intersections for Photoisomerization of Stilbene: CASSCF Calculation

Lei, Yibo, Yu, Le, Zhou, Bo, Zhu, Chaoyuan, Wen, Zhenyi, Lin, Sheng Hsien

Journal:

Journal of Physical Chemistry A

Année:

2014

Langue:

english

Fichier:

PDF, 5.66 MB

english, 2014

40

Thermodynamical Study of the Thermoelectric Effect for Magnesium Silicide †

Zhu, Z. H., Zhu, Chaoyuan

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 148 KB

english, 2007

41

The two-state linear curve crossing problems revisited. II. Analytical approximations for the Stokes constant and scattering matrix: The Landau–Zener case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1992

Langue:

english

Fichier:

PDF, 1.17 MB

english, 1992

42

Excited State ab Initio and Franck–Condon Simulation of S 1 → S 0 Fluorescence Excitation Spectra of p -, m -, and o -Difluorobenzenes

Yang, Qianliu, He, Rongxing, Shen, Wei, Li, Huabing, Li, Ming, Zhu, Chaoyuan, Lin, Sheng Hsien

Journal:

Journal of Physical Chemistry A

Année:

2011

Langue:

english

Fichier:

PDF, 1.76 MB

english, 2011

43

A phenothiazine-based colorimetric chemodosimeter for the rapid detection of cyanide anions in organic and aqueous media

Garg, Bhaskar, Yan, Linyin, Bisht, Tanuja, Zhu, Chaoyuan, Ling, Yong-Chien

Journal:

Année:

2014

Langue:

english

Fichier:

PDF, 764 KB

english, 2014

44

Electronically adiabatic chemical reactions analyzed by the semiclassical theory of nonadiabatic transition

Zhu, Chaoyuan, Nakamura, Hiroki, Nobusada, Katsuyuki

Journal:

Physical Chemistry Chemical Physics

Année:

2000

Langue:

english

Fichier:

PDF, 568 KB

english, 2000

45

Semiclassical theory of multi-channel curve crossing problems: Landau-Zener case

Zhu, Chaoyuan, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

1997

Langue:

english

Fichier:

PDF, 470 KB

english, 1997

46

Unified semiclassical theory for the two-state system: Analytical solutions for scattering matrices

Journal:

The Journal of Chemical Physics

Année:

1996

Langue:

english

Fichier:

PDF, 534 KB

english, 1996

47

Franck-Condon factors perturbed by damped harmonic oscillators: Solvent enhanced X 1Ag ↔ A1B1u absorption and fluorescence spectra of perylene

Wang, Chen-Wen, Yang, Ling, Zhu, Chaoyuan, Yu, Jian-Guo, Lin, Sheng-Hsien

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 2.63 MB

english, 2014

48

New implementation of the trajectory surface hopping method with use of the Zhu–Nakamura theory

Zhu, Chaoyuan, Nobusada, Katsuyuki, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 583 KB

english, 2001

49

Significant improvement of the trajectory surface hopping method by the Zhu–Nakamura theory

Zhu, Chaoyuan, Kamisaka, Hideyuki, Nakamura, Hiroki

Journal:

The Journal of Chemical Physics

Année:

2001

Langue:

english

Fichier:

PDF, 312 KB

english, 2001

50

Trajectory-based nonadiabatic molecular dynamics without calculating nonadiabatic coupling in the avoided crossing case: trans ↔ cis photoisomerization in azobenzene

Yu, Le, Xu, Chao, Lei, Yibo, Zhu, Chaoyuan, Wen, Zhenyi

Journal:

Physical Chemistry Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 3.01 MB

english, 2014