Shao, Yihan : rechercher sur Z-Library

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1

Estimation of biogenic VOC emissions and their corresponding impact on ozone and secondary organic aerosol formation in China

Wu, Kai, Yang, Xianyu, Chen, Dean, Gu, Shan, Lu, Yaqiong, Jiang, Qi, Wang, Kun, Ou, Yihan, Qian, Yan, Shao, Ping, Lu, Shihua

Journal:

Atmospheric Research

Année:

2020

Langue:

english

Fichier:

PDF, 4.79 MB

english, 2020

2

Lennard–Jones parameters for the combined QM/MM method using the B3LYP/6-31G*/AMBER potential

Marek Freindorf, Yihan Shao, Thomas R. Furlani, Jing Kong

Journal:

Journal of Computational Chemistry

Année:

2005

Langue:

english

Fichier:

PDF, 113 KB

english, 2005

3

Clinical features and risk factors for post-partum depression in a large cohort of Chinese women with recurrent major depressive disorder

Tian Tian, Yihan Li, Dong Xie, Yifeng Shen, Jianer Ren, Wenyuan Wu, Chengbin Guan, Zhen Zhang, Danning Zhang, Chengge Gao, Xiaoming Zhang, Jinbo Wu, Hong Deng, Gang Wang, Yunshu Zhang, Yun Shao, Han R

Journal:

Journal of Affective Disorders

Année:

2012

Langue:

english

Fichier:

PDF, 175 KB

english, 2012

4

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao, Yihan, Gan, Zhengting, Epifanovsky, Evgeny, Gilbert, Andrew T.B., Wormit, Michael, Kussmann, Joerg, Lange, Adrian W., Behn, Andrew, Deng, Jia, Feng, Xintian, Ghosh, Debashree, Goldey, Matthew, H

Journal:

Molecular Physics

Année:

2015

Langue:

english

Fichier:

PDF, 1.23 MB

english, 2015

5

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Goldey, Matthew, DiStasio,, Robert A., Shao, Yihan, Head-Gordon, Martin

Journal:

Molecular Physics

Année:

2014

Langue:

english

Fichier:

PDF, 606 KB

english, 2014

6

Identifying Influential Nodes in Complex Networks Based on Weighted Formal Concept Analysis

Sun, Zejun, Wang, Bin, Sheng, Jinfang, Hu, Yixiang, Wang, Yihan, Shao, Junming

Journal:

Année:

2017

Langue:

english

Fichier:

PDF, 2.73 MB

english, 2017

7

Oxalate-curcumin–based probe for micro- and macroimaging of reactive oxygen species in Alzheimer’s disease

Yang, Jian, Zhang, Xueli, Yuan, Peng, Yang, Jing, Xu, Yungen, Grutzendler, Jaime, Shao, Yihan, Moore, Anna, Ran, Chongzhao

Journal:

Proceedings of the National Academy of Sciences

Année:

2017

Langue:

english

Fichier:

PDF, 1.07 MB

english, 2017

8

A little membrane protein with 54 amino acids confers salt tolerance in rice (Oryza sativa L.)

Chen, Yihan, Shao, Qiaolin, Li, Fangfang, Lv, Xueqing, Huang, Xi, Tang, Haijuan, Dong, Shinan, Zhang, Hongsheng, Huang, Ji

Journal:

Acta Physiologiae Plantarum

Année:

2020

Fichier:

PDF, 2.04 MB

2020

9

Symmetry Breaking in Monometallic Nanocrystals toward Broadband and Direct Electron Transfer Enhanced Plasmonic Photocatalysis

Shao, Wei, Pan, Qianqian, Chen, Qiaoli, Zhu, Chongzhi, Tao, Weijian, Zhu, Haiming, Song, Huijun, Liu, Xuelu, Tan, PingâHeng, Sheng, Guan, Sun, Tulai, Li, Xiaonian, Zhu, Yihan

Journal:

Advanced Functional Materials

Année:

2020

Fichier:

PDF, 5.71 MB

2020

10

Sparse matrix multiplications for linear scaling electronic structure calculations in an atom-centered basis set using multiatom blocks

Chandra Saravanan, Yihan Shao, Roi Baer, Philip N. Ross, Martin Head–Gordon

Journal:

Journal of Computational Chemistry

Année:

2003

Langue:

english

Fichier:

PDF, 92 KB

english, 2003

11

Fast evaluation of scaled opposite spin second-order Møller–Plesset correlation energies using auxiliary basis expansions and exploiting sparsity

Yousung Jung, Yihan Shao, Martin Head-Gordon

Journal:

Journal of Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 248 KB

english, 2007

12

An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: Application to alanine tetrapeptide conformational analysis

Robert A. Distasio JR., Ryan P. Steele, Young Min Rhee, Yihan Shao, Martin Head-Gordon

Journal:

Journal of Computational Chemistry

Année:

2007

Langue:

english

Fichier:

PDF, 391 KB

english, 2007

13

Symmetry of hydrogenated C60

Yihan Shao, Yuansheng Jiang

Journal:

Chemical Physics Letters

Année:

1995

Langue:

english

Fichier:

PDF, 307 KB

english, 1995

14

Isomer counting and isomer permutation representation

Yihan Shao, Jian Wu, Yuansheng Jiang

Journal:

Chemical Physics Letters

Année:

1996

Langue:

english

Fichier:

PDF, 413 KB

english, 1996

15

Calculating electron transfer couplings by the Spin-Flip approach: energy splitting and dynamical correlation effects

Zhi-Qiang You, Yihan Shao, Chao-Ping Hsu

Journal:

Chemical Physics Letters

Année:

2004

Langue:

english

Fichier:

PDF, 294 KB

english, 2004

16

A combined density functional theory and molecular mechanics (QM/MM) study of FeCO vibrations in carbonmonoxy myoglobin

Marek Freindorf, Yihan Shao, Shawn T. Brown, Jing Kong, Thomas R. Furlani

Journal:

Chemical Physics Letters

Année:

2006

Langue:

english

Fichier:

PDF, 115 KB

english, 2006

17

Efficient self-consistent DFT calculation of nondynamic correlation based on the B05 method

Emil Proynov, Yihan Shao, Jing Kong

Journal:

Chemical Physics Letters

Année:

2010

Langue:

english

Fichier:

PDF, 184 KB

english, 2010

18

Combined QM/MM calculations of active-site vibrations in binding process of P450cam to putidaredoxin

Marek Freindorf, Yihan Shao, Jing Kong, Thomas R. Furlani

Journal:

Journal of Inorganic Biochemistry

Année:

2008

Langue:

english

Fichier:

PDF, 551 KB

english, 2008

19

An improved J matrix engine for density functional theory calculations

Yihan Shao, Martin Head-Gordon

Journal:

Chemical Physics Letters

Année:

2000

Langue:

english

Fichier:

PDF, 82 KB

english, 2000

20

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

Année:

2002

Langue:

english

Fichier:

PDF, 142 KB

english, 2002

21

Linearized Higher-Order Gravity and Stellar Structure

Yihan Chen, Changgui Shao

Journal:

General Relativity and Gravitation

Année:

2001

Langue:

english

Fichier:

PDF, 83 KB

english, 2001

22

Precession of Orbiting Gyroscope in Higher-Order Gravitational Field Caused by Rotating Body

Yihan Chen, Changgui Shao

Journal:

International Journal of Theoretical Physics

Année:

2002

Langue:

english

Fichier:

PDF, 60 KB

english, 2002

23

Higher-Derivative Gravitational Coupling Between Laser Beams

Yihan Chen, Changgui Shao, Jiali Yan

Journal:

General Relativity and Gravitation

Année:

2003

Langue:

english

Fichier:

PDF, 65 KB

english, 2003

24

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

Ghysels, An, Woodcock, H. Lee, Larkin, Joseph D., Miller, Benjamin T., Shao, Yihan, Kong, Jing, Neck, Dimitri Van, Speybroeck, Veronique Van, Waroquier, Michel, Brooks, Bernard R.

Journal:

Journal of Chemical Theory and Computation

Année:

2011

Langue:

english

Fichier:

PDF, 1.42 MB

english, 2011

25

Improved self-consistent and resolution-of-identity approximated Becke'05 density functional model of nondynamic electron correlation

Proynov, Emil, Liu, Fenglai, Shao, Yihan, Kong, Jing

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 538 KB

english, 2012

26

Advances in methods and algorithms in a modern quantum chemistry program package

Shao, Yihan, Molnar, Laszlo Fusti, Jung, Yousung, Kussmann, J?rg, Ochsenfeld, Christian, Brown, Shawn T., Gilbert, Andrew T.B., Slipchenko, Lyudmila V., Levchenko, Sergey V., O?Neill, Darragh P.

Journal:

Physical Chemistry Chemical Physics

Année:

2006

Langue:

english

Fichier:

PDF, 901 KB

english, 2006

27

Age at onset of major depressive disorder in Han Chinese women: Relationship with clinical features and family history

Fuzhong Yang, Yihan Li, Dong Xie, Chunhong Shao, Jianer Ren, Wenyuan Wu, Ning Zhang, Zhen Zhang, Ying Zou, Jiulong Zhang, Dongdong Qiao, Chengge Gao, Youhui Li, Jian Hu, Hong Deng, Gang Wang, Bo Du, X

Journal:

Journal of Affective Disorders

Année:

2011

Langue:

english

Fichier:

PDF, 183 KB

english, 2011

28

The impact of educational status on the clinical features of major depressive disorder among Chinese women

Zhaoyu Gan, Yihan Li, Dong Xie, Chunhong Shao, Fuzhong Yang, Yuan Shen, Ning Zhang, Guanghua Zhang, Tian Tian, Aihua Yin, Ce Chen, Jun Liu, Chunling Tang, Zhuoqiu Zhang, Jia Liu, Wenhua Sang, Xumei Wa

Journal:

Journal of Affective Disorders

Année:

2012

Langue:

english

Fichier:

PDF, 169 KB

english, 2012

29

The spin–flip approach within time-dependent density functional theory: Theory and applications to diradicals

Shao, Yihan, Head-Gordon, Martin, Krylov, Anna I.

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 417 KB

english, 2003

30

Quantum Chemical Study of the Ground and Excited State Electronic Structures of Carbazole Oligomers with and without Triarylborane Substitutes

Zhang, Shushu, Qu, Zexing, Tao, Peng, Brooks, Bernard, Shao, Yihan, Chen, Xiaoyuan, Liu, Chungen

Journal:

The Journal of Physical Chemistry C

Année:

2012

Langue:

english

Fichier:

PDF, 4.05 MB

english, 2012

31

Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

Jung, Yousung, Shao, Yihan, Gordon, Mark S., Doren, Douglas J., Head-Gordon, Martin

Journal:

The Journal of Chemical Physics

Année:

2003

Langue:

english

Fichier:

PDF, 384 KB

english, 2003

32

Comparison of Three Chain-of-States Methods: Nudged Elastic Band and Replica Path with Restraints or Constraints

Tao, Peng, Hodošček, Milan, Larkin, Joseph D., Shao, Yihan, Brooks, Bernard R.

Journal:

Journal of Chemical Theory and Computation

Année:

2012

Langue:

english

Fichier:

PDF, 2.42 MB

english, 2012

33

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

Année:

2004

Langue:

english

Fichier:

PDF, 152 KB

english, 2004

34

Bonding Patterns in Benzene Triradicals from Structural, Spectroscopic, and Thermochemical Perspectives

Cristian, Ana-Maria C., Shao, Yihan, Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Année:

2004

Langue:

english

Fichier:

PDF, 151 KB

english, 2004

35

Effective fragment potential method in Q-CHEM : A guide for users and developers

Ghosh, Debashree, Kosenkov, Dmytro, Vanovschi, Vitalii, Flick, Joanna, Kaliman, Ilya, Shao, Yihan, Gilbert, Andrew T.B., Krylov, Anna I., Slipchenko, Lyudmila V.

Journal:

Journal of Computational Chemistry

Année:

2013

Langue:

english

Fichier:

PDF, 808 KB

english, 2013

36

Accelerating Resolution-of-the-Identity Second-Order Møller−Plesset Quantum Chemistry Calculations with Graphical Processing Units †

Vogt, Leslie, Olivares-Amaya, Roberto, Kermes, Sean, Shao, Yihan, Amador-Bedolla, Carlos, Aspuru-Guzik, Alán

Journal:

Journal of Physical Chemistry A

Année:

2008

Langue:

english

Fichier:

PDF, 232 KB

english, 2008

37

Electrochemical DNAzyme Sensor for Lead Based on Amplification of DNA−Au Bio-Bar Codes

Shen, Li, Chen, Zhong, Li, Yihan, He, Shali, Xie, Shubao, Xu, Xiaodong, Liang, Zhongwei, Meng, Xin, Li, Qing, Zhu, Zhiwei, Li, Meixian, Le, X. Chris, Shao, Yuanhua

Journal:

Analytical Chemistry

Année:

2008

Langue:

english

Fichier:

PDF, 263 KB

english, 2008

38

Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes

Ji, Hyunjun, Shao, Yihan, Goddard, William A., Jung, Yousung

Journal:

Journal of Chemical Theory and Computation

Année:

2013

Langue:

english

Fichier:

PDF, 359 KB

english, 2013

39

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library

Olivares-Amaya, Roberto, Watson, Mark A., Edgar, Richard G., Vogt, Leslie, Shao, Yihan, Aspuru-Guzik, Alán

Journal:

Journal of Chemical Theory and Computation

Année:

2010

Langue:

english

Fichier:

PDF, 1.14 MB

english, 2010

40

Accelerating MP2C dispersion corrections for dimers and molecular crystals

Huang, Yuanhang, Shao, Yihan, Beran, Gregory J. O.

Journal:

The Journal of Chemical Physics

Année:

2013

Langue:

english

Fichier:

PDF, 515 KB

english, 2013

41

The evaluation of moments for benzenoid hydrocarbons

Yuansheng Jiang, Xiaoliang Qian, Yihan Shao

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Année:

1995

Langue:

english

Fichier:

PDF, 400 KB

english, 1995

42

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

Bernard, Yves A., Shao, Yihan, Krylov, Anna I.

Journal:

The Journal of Chemical Physics

Année:

2012

Langue:

english

Fichier:

PDF, 1.47 MB

english, 2012

43

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

Liu, Fenglai, Gan, Zhengting, Shao, Yihan, Hsu, Chao-Ping, Dreuw, Andreas, Head-Gordon, Martin, Miller, Benjamin T., Brooks, Bernard R., Yu, Jian-Guo, Furlani, Thomas R., Kong, Jing

Journal:

Molecular Physics

Année:

2010

Langue:

english

Fichier:

PDF, 156 KB

english, 2010

44

Evaluation of repeated single-point diamond turning on the deformation behavior of monocrystalline silicon via molecular dynamic simulations

Zhang, Lin, Zhao, Hongwei, Yang, Yihan, Huang, Hu, Ma, Zhichao, Shao, Mingkun

Journal:

Applied Physics A: Materials Science & Processing

Année:

2014

Langue:

english

Fichier:

PDF, 5.60 MB

english, 2014

45

Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

Zuev, Dmitry, Jagau, Thomas-C., Bravaya, Ksenia B., Epifanovsky, Evgeny, Shao, Yihan, Sundstrom, Eric, Head-Gordon, Martin, Krylov, Anna I.

Journal:

The Journal of Chemical Physics

Année:

2014

Langue:

english

Fichier:

PDF, 570 KB

english, 2014

46

YinYang Atom: A Simple Combined ab Initio Quantum Mechanical Molecular Mechanical Model

Shao, Yihan, Kong, Jing

Journal:

Journal of Physical Chemistry A

Année:

2007

Langue:

english

Fichier:

PDF, 156 KB

english, 2007

47

Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory

Lochan, Rohini C., Shao, Yihan, Head-Gordon, Martin

Journal:

Journal of Chemical Theory and Computation

Année:

2007

Langue:

english

Fichier:

PDF, 164 KB

english, 2007

48

Curvy steps for density matrix based energy minimization: tensor formulation and toy applications

HEAD-GORDON, MARTIN, SHAO, YIHAN, SARAVANAN, CHANDRA, WHITE, CHRISTOPHER A.

Journal:

Molecular Physics

Année:

2003

Langue:

english

Fichier:

PDF, 589 KB

english, 2003

49

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

Année:

2004

Langue:

english

Fichier:

PDF, 512 KB

english, 2004

50

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Tao, Peng, Sodt, Alexander J., Shao, Yihan, König, Gerhard, Brooks, Bernard R.

Journal:

Journal of Chemical Theory and Computation

Année:

2014

Langue:

english

Fichier:

PDF, 1.60 MB

english, 2014