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51

Proton location in (CH3)3N-H+-(CH3OH)n: A theoretical and infrared spectroscopic study

Bing, Dan, Hamashima, Toru, Tsai, Chen-Wei, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Chemical Physics

Year:

2013

Language:

english

File:

PDF, 1.21 MB

english, 2013

52

monolayers under strain

Chang, Chung-Huai, Fan, Xiaofeng, Lin, Shi-Hsin, Kuo, Jer-Lai

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 4.98 MB

english, 2013

53

Graph invariants for periodic systems: Towards predicting physical properties from the hydrogen bond topology of ice

Kuo, Jer-Lai, Singer, Sherwin J.

Journal:

Physical Review E

Year:

2003

Language:

english

File:

PDF, 465 KB

english, 2003

54

A theoretical study of thermal stability and electronic properties of wurtzite and zincblende ZnO x S 1− x

Fan, X F, Shen, Z X, Lu, Y M, Kuo, Jer-Lai

Journal:

New Journal of Physics

Year:

2009

Language:

english

File:

PDF, 941 KB

english, 2009

55

Removal of Water Adsorbates on GaN Surfaces via Hopping Processes and with the Aid of a Pt 4 Cluster: An Ab Initio Study

Chen, Yun-Wen, Du, Yaojun, Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 2.24 MB

english, 2014

56

Anticooperative Effect Induced by Mixed Solvation in H + (CH 3 OH) m (H 2 O) n ( m + n = 5 and 6): A Theoretical and Infrared Spectroscopic Study

Bing, Dan, Hamashima, Toru, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.36 MB

english, 2010

57

Theoretical Analyses of the Morphological Development of the Hydrogen Bond Network in Protonated Methanol Clusters †

Kuo, Jer-Lai, Fujii, Asuka, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 478 KB

english, 2007

58

Structural and Electronic Properties of Monolayer 1T-MoS 2 Phase, and Its Interaction with Water Adsorbed on Perfect, Single S-Vacated and MoS 2 -Unit-Vacated Surface: Density Functional Theory Calculations

Putungan, Darwin Barayang, Kuo, Jer-Lai

Journal:

Integrated Ferroelectrics

Year:

2014

Language:

english

File:

PDF, 554 KB

english, 2014

59

A Hierarchical Approach to Study the Thermal Behavior of Protonated Water Clusters H + (H 2 O) n

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

Journal:

Journal of Chemical Theory and Computation

Year:

2009

Language:

english

File:

PDF, 4.84 MB

english, 2009

60

Comprehensive Analysis of the Hydrogen Bond Network Morphology and OH Stretching Vibrations in Protonated Methanol−Water Mixed Clusters, H + (MeOH) 1 (H 2 O) n ( n = 1−8)

Kuo, Jer-Lai, Xie, Zhi-zhong, Bing, Dan, Fujii, Asuka, Hamashima, Toru, Suhara, Ken-ichiro, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.02 MB

english, 2008

61

Structures and Dissociation Channels of Protonated Mixed Clusters around a Small Magic Number: Infrared Spectroscopy of ((CH 3 ) 3 N) n –H + –H 2 O ( n = 1–3)

Shishido, Ryunosuke, Kuo, Jer-Lai, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.56 MB

english, 2012

62

Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations

Tan, Osbert Zheng, Wu, Michael C. H., Chihaia, Viorel, Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.21 MB

english, 2011

63

On the Use of Bond-Counting Rules in Predicting the Stability of C 12 B 6 N 6 Fullerene

Fan, X. F., Zhu, Zexuan, Shen, Z. X., Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.21 MB

english, 2008

64

A First Principles Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering †

Kuo, Jer-Lai, Kuhs, Werner F.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 220 KB

english, 2006

65

Comprehensive Analysis on the Structure and Proton Switch in H + (CH 3 OH) m (H 2 O) n ( m + n = 5 and 6) †

Bing, Dan, Hamashima, Toru, Nguyen, Quoc Chinh, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.12 MB

english, 2010

66

Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides

Lin, Shi-Hsin, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 3.52 MB

english, 2014

67

Structure of Ice-VII and Ice-VIII: A Quantum Mechanical Study †

Kuo, Jer-Lai, Klein, Michael L.

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 137 KB

english, 2004

68

[IEEE 2010 IEEE 3rd International Nanoelectronics Conference (INEC) - Hong Kong, China (2010.01.3-2010.01.8)] 2010 3rd International Nanoelectronics Conference (INEC) - The valence charge polarization induced by the shorter and stronger bonds between under-coordinated gold atoms

Xi Zhang,, Jer-lai Kuo,, Mingxia Gu,, Xiaofeng Fan,, Ping Bai,, Qing Gong Song,, Chang Q,

Year:

2010

Language:

english

File:

PDF, 203 KB

english, 2010

69

Probing Hydrophilic Interface of Solid/Liquid-Water by Nanoultrasonics

Mante, Pierre-Adrien, Chen, Chien-Cheng, Wen, Yu-Chieh, Chen, Hui-Yuan, Yang, Szu-Chi, Huang, Yu-Ru, -Ju Chen, I., Chen, Yun-Wen, Gusev, Vitalyi, Chen, Miin-Jang, Kuo, Jer-Lai, Sheu, Jinn-Kong, Sun, C

Journal:

Scientific Reports

Year:

2014

Language:

english

File:

PDF, 541 KB

english, 2014

70

The dynamics and spectroscopic fingerprint of hydroxyl radical generation through water dimer ionization: ab initio molecular dynamic simulation study

Tsai, Ming-Kang, Kuo, Jer-Lai, Lu, Jian-Ming

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 2.13 MB

english, 2012

71

Assessment of density functional approximations for the hemibonded structure of the water dimer radical cation

Pan, Piin-Ruey, Lin, You-Sheng, Tsai, Ming-Kang, Kuo, Jer-Lai, Chai, Jeng-Da

Journal:

Physical Chemistry Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

72

Nuclear quantum effects on the structure and energetics of (H2O)6H+

MellaPresent address: School of Che, Massimo, Kuo, Jer-Lai, Clary, David C., Klein, Michael L.

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 794 KB

english, 2005

73

The low-temperature proton-ordered phases of ice predicted by ab initio methods

Journal:

Physical Chemistry Chemical Physics

Year:

2005

Language:

english

File:

PDF, 735 KB

english, 2005

74

Structural evolution and solvation of the OH radical in ionized water radical cations (H 2 O) n+ , n = 5–8

Lu, En-Ping, Pan, Piin-Ruey, Li, Ying-Cheng, Tsai, Ming-Kang, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 2.42 MB

english, 2014

75

First principles studies on the redox ability of (Ga1−xZnx)N1−xOx solid solutions and thermal reactions for H2 and O2 production on their surfaces

Du, Yaojun A., Chen, Yun-Wen, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 4.00 MB

english, 2013

76

A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure A x Zn 1− x O alloys (A = Ca, Cd, Mg)

Fan, X F, Sun, H D, Shen, Z X, Kuo, Jer-Lai, Lu, Y M

Journal:

Journal of Physics Condensed Matter

Year:

2008

Language:

english

File:

PDF, 626 KB

english, 2008

77

Theoretical prediction of hydrogen storage on Li-decorated monolayer black phosphorus

Li, Qing-Fang, Wan, X G, Duan, Chun-Gang, Kuo, Jer-Lai

Journal:

Journal of Physics D Applied Physics

Year:

2014

Language:

english

File:

PDF, 1.67 MB

english, 2014

78

Dissociation of hydrogen fluoride in HF(H[sub 2]O)[sub 7]

Kuo, Jer-Lai, Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 654 KB

english, 2004

79

Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression

Zhang, Jingyun, Xiao, Zhi-Ren, Kuo, Jer-Lai

Journal:

The Journal of Chemical Physics

Year:

2010

Language:

english

File:

PDF, 999 KB

english, 2010

80

Proton-Ordering Phase Transitions

Singer, Sherwin J., Kuo, Jer-Lai, Hirsch, Tomas K., Knight, Chris, Ojamäe, Lars, Klein, Michael L.

Journal:

Physical Review Letters

Year:

2005

Language:

english

File:

PDF, 123 KB

english, 2005

81

Structure of protonated water clusters: Low-energy structures and finite temperature behavior

Kuo, Jer-Lai, Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 629 KB

english, 2005

82

First-principles study of band gap engineering of ZnO by alloying with LiGaO2 for ultraviolet applications

Fang Li, Qing, Kuo, Jer-Lai

Journal:

Journal of Applied Physics

Year:

2013

Language:

english

File:

PDF, 1.33 MB

english, 2013

83

Protonated clathrate cages enclosing neutral water molecules: H[sup +](H[sub 2]O)[sub 21] and H[sup +](H[sub 2]O)[sub 28]

Wu, Chih-Che, Lin, Chih-Kai, Chang, Huan-Cheng, Jiang, Jyh-Chiang, Kuo, Jer-Lai, Klein, Michael L.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 542 KB

english, 2005

84

Short H-bonds and spontaneous self-dissociation in (H[sub 2]O)[sub 20]: Effects of H-bond topology

Kuo, Jer-Lai, Ciobanu, Cristian V., Ojamäe, Lars, Shavitt, Isaiah, Singer, Sherwin J.

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 681 KB

english, 2003

85

Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions

Knight, Chris, Singer, Sherwin J., Kuo, Jer-Lai, Hirsch, Tomas K., Ojamäe, Lars, Klein, Michael L.

Journal:

Physical Review E

Year:

2006

Language:

english

File:

PDF, 527 KB

english, 2006

86

[IEEE 2011 Ieee Workshop On Memetic Computing - Part Of 17273 - 2011 Ssci - Paris, France (2011.04.11-2011.04.15)] 2011 IEEE Workshop on Memetic Computing (MC) - Memetic figure selection for cluster expansion in binary alloy systems

Zhu, Zexuan, Ji, Zhen, Fan, Xiaofeng, Kuo, Jer-Lai

Year:

2011

Language:

english

File:

PDF, 475 KB

english, 2011

87

[IEEE 2009 IEEE International Symposium on Computational Intelligence in Robotics and Automation - (CIRA 2009) - Daejeon, Korea (South) (2009.12.15-2009.12.18)] 2009 IEEE International Symposium on Computational Intelligence in Robotics and Automation - (CIRA) - Finding multiple first order saddle points using a valley adaptive clearing genetic algorithm

Ellabaan, Mostafa M. H., Ong, Yew Soon, Lim, Meng Hiot, Jer-Lai, Kuo

Year:

2009

Language:

english

File:

PDF, 578 KB

english, 2009

88

EVOLUTIONARY DISCOVERY OF TRANSITION STATES IN WATER CLUSTERS

ELLABAAN, MOSTAFA M. H., ONG, YEW SOON, NGUYEN, Q. C., KUO, JER-LAI

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 1008 KB

english, 2012

89

Theoretical Prediction of Anode Materials in Li-Ion Batteries on Layered Black and Blue Phosphorus

Li, Qing-Fang, Duan, Chun-Gang, Wan, X. G., Kuo, Jer-Lai

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.05 MB

english, 2015

90

Li adsorption, hydrogen storage and dissociation using monolayer MoS 2 : an ab initio random structure searching approach

Putungan, Darwin Barayang, Lin, Shi-Hsin, Wei, Ching-Ming, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.56 MB

english, 2015

91

The Electronic Properties of Single-Layer and Multilayer MoS 2 under High Pressure

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

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 3.23 MB

english, 2015

92

An infrared spectroscopic and theoretical study on (CH 3 ) 3 N–H + –(H 2 O) n , n = 1–22: highly polarized hydrogen bond networks of hydrated clusters

Shishido, Ryunosuke, Li, Ying-Cheng, Tsai, Chen-Wei, Bing, Dan, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 5.76 MB

english, 2015

93

Temperature dependent structural variations of OH − (H 2 O) n , n = 4–7: effects on vibrational and photoelectron spectra

Lin, Ren-Jie, Nguyen, Quoc Chinh, Ong, Yew-Soon, Takahashi, Kaito, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.90 MB

english, 2015

94

Hydrogen-bonded ring closing and opening of protonated methanol clusters H + (CH 3 OH) n (n = 4–8) with the inert gas tagging

Li, Ying-Cheng, Hamashima, Toru, Yamazaki, Ryoko, Kobayashi, Tomohiro, Suzuki, Yuta, Mizuse, Kenta, Fujii, Asuka, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.56 MB

english, 2015

95

Distinct reactivities on segmented selenium nanorods

Liu, Ming-Han, Chen, Yun-Wen, Kuo, Jer-Lai, Chris Wang, C. R.

Journal:

Chemical Communications

Year:

2015

Language:

english

File:

PDF, 1.95 MB

english, 2015

96

A first-principles examination of conducting monolayer 1T′-MX 2 (M = Mo, W; X = S, Se, Te): promising catalysts for hydrogen evolution reaction and its enhancement by strain

Putungan, Darwin Barayang, Lin, Shi-Hsin, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.72 MB

english, 2015

97

Compatibility between methanol and water in the three-dimensional cage formation of large-sized protonated methanol-water mixed clusters

Suhara, Ken-ichiro, Fujii, Asuka, Mizuse, Kenta, Mikami, Naohiko, Kuo, Jer-Lai

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 768 KB

english, 2007

98

Activating and tuning basal planes of MoO2, MoS2, and MoSe2 for hydrogen evolution reaction

Lin, Shi-Hsin, Kuo, Jer-Lai

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 827 KB

english, 2015

99

Stacking-Dependent Interlayer Coupling in Trilayer MoS 2 with Broken Inversion Symmetry

Yan, Jiaxu, Xia, Juan, Wang, Xingli, Liu, Lei, Kuo, Jer-Lai, Tay, Beng Kang, Chen, Shoushun, Zhou, Wu, Liu, Zheng, Shen, Ze Xiang

Journal:

Year:

2015

Language:

english

File:

PDF, 3.32 MB

english, 2015

100

Defect-Mediated Gold Substitution Doping in ZnO Mesocrystals and Catalysis in CO Oxidation

Liu, Ming-Han, Chen, Yun-Wen, Liu, Xiaoyan, Kuo, Jer-Lai, Chu, Ming-Wen, Mou, Chung-Yuan

Journal:

Year:

2015

Language:

english

File:

PDF, 4.29 MB

english, 2015

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