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1

A LAMMPS implementation of volume–temperature replica exchange molecular dynamics

Liu, Liang-Chun, Kuo, Jer-Lai

Journal:

Computer Physics Communications

Year:

2015

Language:

english

File:

PDF, 2.99 MB

english, 2015

2

A first-principle study on the structure, stability and hardness of cubic BC2N

Fan, X.F., Wu, H.Y., Shen, Z.X., Kuo, Jer-Lai

Journal:

Diamond and Related Materials

Year:

2009

Language:

english

File:

PDF, 378 KB

english, 2009

3

Electronic structures of graphene/boron nitride sheet superlattices

Jungthawan, Sirichok, Limpijumnong, Sukit, Kuo, Jer-Lai

Journal:

Physical Review B

Year:

2011

Language:

english

File:

PDF, 15.88 MB

english, 2011

4

Predicting the hydrogen bond ordered structures of ice Ih, II, III, VI and ice VII: DFT methods with localized based set

Xiaofeng Fan, Dan Bing, Jingyun Zhang, Zexiang Shen, Jer-Lai Kuo

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 1.29 MB

english, 2010

5

Multiscale Approach to Explore the Potential Energy Surface of Water Clusters (H 2 O) n n ≤ 8

Nguyen, Quoc Chinh, Ong, Yew Soon, Soh, Harold, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 300 KB

english, 2008

6

On the use of graph invariants for efficiently generating hydrogen bond topologies and predicting physical properties of water clusters and ice

Kuo, Jer-Lai, Coe, James V., Singer, Sherwin J., Band, Yehuda B., Ojamäe, Lars

Journal:

The Journal of Chemical Physics

Year:

2001

Language:

english

File:

PDF, 494 KB

english, 2001

7

Functionalizing Single- and Multi-layer Graphene with Br and Br 2

Fan, Xiaofeng, Liu, Lei, Kuo, Jer-Lai, Shen, Zexiang

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 3.45 MB

english, 2010

8

Density and Phonon-Stiffness Anomalies of Water and Ice in the Full Temperature Range

Sun, Chang Q., Zhang, Xi, Fu, Xiaojian, Zheng, Weitao, Kuo, Jer-lai, Zhou, Yichun, Shen, Zexiang, Zhou, Ji

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.97 MB

english, 2013

9

Direct enumeration of wurtzite BC2N configurations for structural stability and hardness evaluation

Wu, H.Y., Fan, X.F., Kuo, Jer-Lai

Journal:

Diamond and Related Materials

Year:

2010

Language:

english

File:

PDF, 657 KB

english, 2010

10

The effect of proton disorder on the structure of ice-Ih: A theoretical study

Kuo, Jer-Lai, Klein, Michael L., Kuhs, Werner F.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 601 KB

english, 2005

11

Structural stability of single-layer MoS 2 under large strain

Fan, Xiaofeng, Zheng, W T, Kuo, Jer-Lai, Singh, David J

Journal:

Journal of Physics Condensed Matter

Year:

2015

Language:

english

File:

PDF, 904 KB

english, 2015

12

Collision-Induced Dissociation of Sodiated Glucose, Galactose, Mannose, and the Identification of Anomeric Configuration

Huynh, Hai Thi, Phan, Huu Trong, Hsu, Po-Jen, Chen, Jien-Lian, Nguan, Hock-Seng, Tsai, Shang-Ting, Roongcharoen, Thanthip, Liew, Chia Yen, Ni, Chi-Kung, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.82 MB

english, 2018

13

Stereocontrolled Intramolecular Aziridination of Glycals: Ready Access to Aminoglycosides and Mechanistic Insights from DFT Studies

Rujee Lorpitthaya, Zhi-Zhong Xie, Jer-Lai Kuo, Xue-Wei Liu

Journal:

Chemistry - A European Journal

Year:

2008

Language:

english

File:

PDF, 349 KB

english, 2008

14

Mechanistic Insights into the Substrate-Controlled Stereochemistry of Glycals in One-Pot Rhodium-Catalyzed Aziridination and Aziridine Ring Opening

Rujee Lorpitthaya, Zhi-Zhong Xie, K. B. Sophy, Jer-Lai Kuo, Xue-Wei Liu

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 450 KB

english, 2010

15

ChemInform Abstract: Carbon Doped Boron Nitride Cages as Competitive Candidates for Hydrogen Storage Materials.

H. Y. Wu, X. F. Fan, Jer-Lai Kuo, Wei-Qiao Deng

Journal:

Year:

2010

File:

PDF, 17 KB

2010

16

Discriminative generation and hydrogen modulation of the Dirac-Fermi polarons at graphene edges and atomic vacancies

Xi Zhang, Yanguang Nie, Weitao Zheng, Jer-lai Kuo, Chang Q. Sun

Journal:

Year:

2011

Language:

english

File:

PDF, 1.08 MB

english, 2011

17

On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)7 clusters

Zhi-Zhong Xie, Yew-Soon Ong, Jer-Lai Kuo

Journal:

Chemical Physics Letters

Year:

2008

Language:

english

File:

PDF, 262 KB

english, 2008

18

Enrichment of (8,4) Single-Walled Carbon Nanotubes Through Coextraction with Heparin

Liang Yu Yan, Weifeng Li, Xiao Feng Fan, Li Wei, Yuan Chen, Jer-Lai Kuo, Lain-Jong Li, Sang Kyu Kwak, Yuguang Mu, M. B. Chan-Park

Journal:

Year:

2010

Language:

english

File:

PDF, 922 KB

english, 2010

19

Energy Transfer from Photo-Excited Fluorene Polymers to Single-Walled Carbon Nanotubes

Chen, FuMing, Zhang, Wenjing, Jia, Mingli, Wei, Li, Fan, Xiao-Feng, Kuo, Jer-Lai, Chen, Yuan, Chan-Park, Mary B., Xia, Andong, Li, Lain-Jong

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 425 KB

english, 2009

20

Adsorption and Diffusion of Li on Pristine and Defective Graphene

Fan, Xiaofeng, Zheng, W.T., Kuo, Jer-Lai

Journal:

ACS Applied Materials & Interfaces

Year:

2012

Language:

english

File:

PDF, 2.93 MB

english, 2012

21

Assessment of density functional theory to calculate the phase transition pressure of ice

Kambara, Ohki, Takahashi, Kaito, Hayashi, Michitoshi, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.94 MB

english, 2012

22

Discovering Unique, Low-Energy Pure Water Isomers: Memetic Exploration, Optimization, and Landscape Analysis

Soh, H., Yew-Soon Ong, Quoc Chinh Nguyen, Quang Huy Nguyen, Habibullah, M.S., Hung, T., Jer-Lai Kuo

Journal:

IEEE Transactions on Evolutionary Computation

Year:

2010

Language:

english

File:

PDF, 1.66 MB

english, 2010

23

Band Gap Tuning of Graphene by Adsorption of Aromatic Molecules

Chang, Chung-Huai, Fan, Xiaofeng, Li, Lain-Jong, Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.34 MB

english, 2012

24

Opening an Electrical Band Gap of Bilayer Graphene with Molecular Doping

Zhang, Wenjing, Lin, Cheng-Te, Liu, Keng-Ku, Tite, Teddy, Su, Ching-Yuan, Chang, Chung-Huai, Lee, Yi-Hsien, Chu, Chih-Wei, Wei, Kung-Hwa, Kuo, Jer-Lai

Journal:

Year:

2011

Language:

english

File:

PDF, 989 KB

english, 2011

25

Composition-temperature phase diagram of BexZn1−xO from first principles

Chee Kwan Gan, Xiao Feng Fan, Jer-Lai Kuo

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 256 KB

english, 2010

26

The natural valence band offset of dilute GaAs1−xNx and GaAs: The first-principles approach

Qiang Xu, Weijun Fan, Jer-Lai Kuo

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 183 KB

english, 2010

27

Density Functional Theory Study of Finite Carbon Chains

Fan, XiaoFeng, Liu, Lei, Lin, JianYi, Shen, ZeXiang, Kuo, Jer-Lai

Journal:

Year:

2009

Language:

english

File:

PDF, 2.89 MB

english, 2009

28

A direct first principles study on the structure and electronic properties of BexZn1-xO

Fan, X. F., Zhu, Zexuan, Ong, Yew-Soon, Lu, Y. M., Shen, Z. X., Kuo, Jer-Lai

Journal:

Applied Physics Letters

Year:

2007

Language:

english

File:

PDF, 585 KB

english, 2007

29

Interaction between graphene and the surface of SiO 2

Fan, X F, Zheng, W T, Chihaia, Viorel, Shen, Z X, Kuo, Jer-Lai

Journal:

Journal of Physics Condensed Matter

Year:

2012

Language:

english

File:

PDF, 1.61 MB

english, 2012

30

Highly stereoselective synthesis of aminoglycosides via rhodium-catalyzed and substrate-controlled aziridination of glycals

Lorpitthaya, Rujee, Sophy, K. B., Kuo, Jer-Lai, Liu, Xue-Wei

Journal:

Organic & Biomolecular Chemistry

Year:

2009

Language:

english

File:

PDF, 221 KB

english, 2009

31

Metal free hydrogenation reaction on carbon doped boron nitride fullerene: A DFT study on the kinetic issue

Hongyu Wu, Xiaofeng Fan, Jer-Lai Kuo

Journal:

International Journal of Hydrogen Energy

Year:

2012

Language:

english

File:

PDF, 1009 KB

english, 2012

32

Band gap opening of graphene by doping small boron nitride domains

Fan, Xiaofeng, Shen, Zexiang, Liu, A. Q., Kuo, Jer-Lai

Journal:

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

33

Graphene nanoribbon band-gap expansion: Broken-bond-induced edge strain and quantum entrapment

Zhang, Xi, Kuo, Jer-lai, Gu, Mingxia, Bai, Ping, Sun, Chang Q.

Journal:

Year:

2010

Language:

english

File:

PDF, 223 KB

english, 2010

34

Oxygen reduction reaction on active sites of heteroatom-doped graphene

Fan, Xiaofeng, Zheng, W.T., Kuo, Jer-Lai

Journal:

Year:

2013

Language:

english

File:

PDF, 736 KB

english, 2013

35

Proton Switch Correlated with the Morphological Development of the Hydrogen-Bond Network in H + (MeOH) m (H 2 O) 1 ( m = 1−9): A Theoretical and Infrared Spectroscopic Study

Bing, Dan, Kuo, Jer-Lai, Suhara, Ken-ichiro, Fujii, Asuka, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.65 MB

english, 2009

36

Density Functional Study of the First Wetting Layer on the GaN (0001) Surface

Chen, Yun-Wen, Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 2.89 MB

english, 2013

37

Folding of the Hydrogen Bond Network of H + (CH 3 OH) 7 with Rare Gas Tagging

Hamashima, Toru, Li, Ying-Cheng, Wu, Michael C. H., Mizuse, Kenta, Kobayashi, Tomohiro, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.43 MB

english, 2013

38

DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution

Wu, Hong-Yu, Fan, Xiaofeng, Kuo, Jer-Lai, Deng, Wei-Qiao

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.84 MB

english, 2011

39

First principles molecular dynamics study of filled ice hydrogen hydrate

Zhang, Jingyun, Kuo, Jer-Lai, Iitaka, Toshiaki

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.71 MB

english, 2012

40

Infrared photodissociation spectroscopy and density-functional calculations of protonated methanol cluster ions: Solvation structures of an excess proton

Tono, Kensuke, Kuo, Jer-Lai, Tada, Masanori, Fukazawa, Koudai, Fukushima, Naoya, Kasai, Chiharu, Tsukiyama, Koichi

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 1.24 MB

english, 2008

41

Recent advances in understanding the structures of medium-sized protonated water clusters

Chang, Huan-Cheng, Wu, Chih-Che, Kuo, Jer-Lai

Journal:

International Reviews in Physical Chemistry

Year:

2005

Language:

english

File:

PDF, 1.92 MB

english, 2005

42

Structures of hydrogen bond networks formed by a few tens of methanol molecules in the gas phase: size-selective infrared spectroscopy of neutral and protonated methanol clusters

Kobayashi, Tomohiro, Shishido, Ryunosuke, Mizuse, Kenta, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.93 MB

english, 2013

43

A High-Pressure Study of the Effects of TiO 2 Nanoparticles on the Structural Organization of Ionic Liquids

Chang, Hai-Chou, Chang, Shu-Chieh, Hung, Tzu-Chieh, Jiang, Jyh-Chiang, Kuo, Jer-Lai, Lin, Sheng Hsien

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

44

Molecular adsorption induces the transformation of rhombohedral- to Bernal-stacking order in trilayer graphene

Zhang, Wenjing, Yan, Jiaxu, Chen, Chang-Hsiao, Lei, Liu, Kuo, Jer-Lai, Shen, Zexiang, Li, Lain-Jong

Journal:

Nature Communications

Year:

2013

Language:

english

File:

PDF, 1.39 MB

english, 2013

45

Structural and Dynamic Properties of Water on the GaN Polar Surface

Tan, Osbert Zheng, Tsai, K. H., Wu, Michael C. H., Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 3.32 MB

english, 2011

46

Theoretical Study of the Structural and Electronic Properties of Si m Ge n and Si m Ge n - ( s = m + n ≤ 7) Clusters

Bing, Dan, Nguyen, Quoc Chinh, Fan, Xiao-feng, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 367 KB

english, 2008

47

Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries

Fan, Xiaofeng, Zheng, W. T., Kuo, Jer-Lai, Singh, David J.

Journal:

ACS Applied Materials & Interfaces

Year:

2013

Language:

english

File:

PDF, 2.13 MB

english, 2013

48

Phonon and elastic instabilities in rocksalt calcium oxide under pressure: a first-principles study

Zhang, Jingyun, Kuo, Jer-lai

Journal:

Journal of Physics Condensed Matter

Year:

2009

Language:

english

File:

PDF, 609 KB

english, 2009

49

Structure and vibrational spectra of H[sup +](HF)[sub n] (n=2–9) clusters: An ab initio study

Sophy, K. B., Kuo, Jer-Lai

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.12 MB

english, 2009

50

Revealed by Triply Resonant Raman Scattering

Sun, Linfeng, Yan, Jiaxu, Zhan, Da, Liu, Lei, Hu, Hailong, Li, Hong, Tay, Ben Kang, Kuo, Jer-Lai, Huang, Chung-Che, Hewak, Daniel W., Lee, Pooi See, Shen, Ze Xiang

Journal:

Physical Review Letters

Year:

2013

Language:

english

File:

PDF, 486 KB

english, 2013

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