| 出版年月 |
著作類別 |
著作名稱 |
作者 |
收錄出處 |
| 2024-03 |
期刊論文
|
Near-infrared spectroscopy of H3O+ Xn (X = Ar, N2, and CO, n = 1–3) |
Qian-Rui Huang, Kazuyoshi Yano, Yaodi Yang, Asuka Fujii and Jer-Lai Kuo |
Phys. Chem. Chem. Phys.
|
| 2024-03 |
期刊論文
|
Searching low-energy conformers of neutral and protonated di-, tri-, and tetra-glycine using first-principles accuracy assisted by the use
of neural network potentials |
Hieu Cao Dong, Po-Jen Hsu and Jer-Lai Kuo |
Phys. Chem. Chem. Phys.
|
| 2024-02 |
期刊論文
|
A first-principles exploration of the conformational space of sodiated di-saccharides assisted by semi-empirical methods and neural network potentials |
Huu Trong Phan, Pei-Kang Tsou, Po-Jen Hsu, and Jer-Lai Kuo |
Phys. Chem. Chem. Phys.
|
| 2023-09 |
期刊論文
|
Ab-Initio Anharmonic Analysis of Complex Vibrational Spectra of Phenylacetylene and Fluorophenylacetylenes in the Acetylenic and Aromatic C–H Stretching Region |
Sumitra Singh, Qian-Rui Huang, Jake A Tan, Jer-Lai Kuo, G Naresh Patwari |
The Journal of Chemical Physics
|
| 2023-07 |
期刊論文
|
Approaching the “Zundel” Limit: Tuning the Vibrational Coupling in N2H+Ng, Ng = {He, Ne, Ar, Kr, Xe, and Rn} |
Jake A Tan, Rona F Barbarona, Jer-Lai Kuo |
The Journal of Physical Chemistry A
|
| 2023-05 |
期刊論文
|
Structures of (Pyrazine)2 and (Pyrazine)(Benzene) Dimers Investigated with Infrared–Vacuum Ultraviolet Spectroscopy and Quantum-Chemical Calculations: Competition among π–π, CH···π, and CH···N Interactions |
Jun-Ying Feng, Yuan-Pern Lee, Po-Jen Hsu, Jer-Lai Kuo, Takayuki Ebata |
The Journal of Physical Chemistry A
|
| 2023-03 |
期刊論文
|
Electronic properties of 3d transition metal dihalide monolayers predicted by DFT methods: Is there a pattern or are the results random? |
Cheng‐chau Chiu*, Chung‐Yu Wang, Bo‐Jie Huang, Jer‐Lai Kuo* |
JOURNAL OF THE CHINESE CHEMICAL SOCIETY
|
| 2023-01 |
期刊論文
|
A first-principles exploration of the conformational space of sodiated pyranose assisted by neural network potentials |
H. T. Phan, P-K Tsou, P-J Hsu, J-L Kuo |
Physical Chemistry Chemical Physics
|
| 2023- |
期刊論文
|
A self-adapting first-principles exploration on the dissociation mechanism in sodiated aldohexose pyranoses assisted with neural network potentials |
Pei-Kang Tsou, Hai Thi Huynh, Huu Trong Phan and Jer-Lai Kuo |
Physical Chemistry Chemical Physics
|
| 2022-10 |
期刊論文
|
Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning |
Shweta Jindal*, Po-Jen Hsu, Huu Trong Phan, Pei-Kang Tsou, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2022-08 |
期刊論文
|
Anharmonic IR spectra of solvated ammonium and aminium ions: Resemblance between water and bisulfate solvations |
Chih-Kai Lin* and Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2022-08 |
期刊論文
|
Collision-Induced Dissociation of Na+-tagged Ketohexoses: Experimental and Computational Studies on Fructose |
Hai Thi Huynh, Shang-Ting Tsai, Po-Jen Hsu, Anik Biswas, Huu Trong Phan, Jer-Lai Kuo, Chi-Kung Ni*, Cheng-chau Chiu* |
Physical Chemistry Chemical Physics
|
| 2022-05 |
期刊論文
|
Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: An impact of the fluorination on the hydrogen bond networks |
Takahiro Shinkai,Po-Jen Hsu, Asuka Fujii*,and Jer-Lai Kuo* |
Physical Chemistry Chemical Physics.
|
| 2022-05 |
期刊論文
|
Mechanistic Insight on the Stability of Ether and Fluorinated Ether Solvent-Based Lithium Bis (fluoromethanesulfonyl) Electrolytes near Li Metal Surface |
Harender S Dhattarwal, Jer-Lai Kuo*, Hemant K Kashyap* |
The Journal of Physical Chemistry C
|
| 2022-05 |
期刊論文
|
Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers |
Jake A Tan* and Jer-Lai Kuo* |
Molecules
|
| 2022-01 |
期刊論文
|
Hydrogen roles approaching ideal electrical and optical properties for undoped and Al doped ZnO thin films |
Dung Van Hoang, Nam Hoang Vu, Nga Thi Do, Anh Tuan Thanh Pham, Truong Huu Nguyen, Jer-Lai Kuo, Thang Bach Phan*, Vinh Cao Tran* |
Journal of Materiomics
|
| 2022-01 |
期刊論文
|
Infrared–vacuum ultraviolet spectroscopy of the C-H stretching vibrations of jet-cooled aromatic azine molecules and the anharmonic analysis |
Jun‐Ying Feng, Qian‐Rui Huang, Ha‐Quyen Nguyen, Jer‐Lai Kuo*, Takayuki Ebata* |
Journal of the Chinese Chemical Society
|
| 2022-01 |
期刊論文
|
Understanding Fermi resonances behind the complex vibrational spectra of the methyl groups in simple alcohol, thiol, and their ethers |
Qian‐Rui Huang, Yoshiyuki Matsuda*, Riku Eguchi, Asuka Fujii, Jer‐Lai Kuo* |
Journal of the Chinese Chemical Society
|
| 2021-11 |
期刊論文
|
Structural and vibrational characterization of HCO+ and Rg–HCO+, Rg = {He, Ne, Ar, Kr, and Xe} |
Jake A Tan*, Soon Teh, Jer-Lai Kuo* |
The Journal of Chemical Physics
|
| 2021-09 |
期刊論文
|
A decomposition mechanism for Mn 2 (DSBDC) metal–organic frameworks in the presence of water molecules |
Thong Nguyen-Minh Le, Cheng-chau Chiu*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2021-08 |
期刊論文
|
Infrared Spectroscopy and Anharmonic Vibrational Analysis of (H2O–Krn)+ (n = 1–3): Hemibond Formation of the Water Radical Cation |
Jing-Min Liu, Tomoki Nishigori, Toshihiko Maeyama, Qian-Rui Huang, Marusu Katada, Jer-Lai Kuo*, Asuka Fujii* |
The Journal of Physical Chemistry Letters
|
| 2021-08 |
期刊論文
|
Lithium and sodium intercalation in a 2D NbSe 2 bilayer-stacked homostructure: comparative study of ionic adsorption and diffusion behavior |
Darwin Barayang Putungan*, Jer-Lai Kuo |
Physical Chemistry Chemical Physics
|
| 2021-08 |
期刊論文
|
Structures of Pyridine–Water Clusters Studied with Infrared–Vacuum Ultraviolet Spectroscopy |
Jun-Ying Feng, Yuan-Pern Lee, Henryk A Witek, Po-Jen Hsu, Jer-Lai Kuo*, Takayuki Ebata* |
The Journal of Physical Chemistry A
|
| 2021-07 |
期刊論文
|
An ab initio anharmonic approach to IR, Raman and SFG spectra of the solvated methylammonium ion |
Chih-Kai Lin*, Qian-Rui Huang, Michitoshi Hayashi, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2021-05 |
期刊論文
|
Disentangling the Complex Vibrational Spectra of Hydrogen-Bonded Clusters of 2-Pyridone with Ab Initio Structural Search and Anharmonic Analysis |
Jer-Lai Kuo* |
The Journal of Physical Chemistry A
|
| 2021-04 |
期刊論文
|
Fermi resonance switching in KrH+Rg and XeH+Rg (Rg = Ne, Ar, Kr, and Xe) |
Jake A Tan*, Jer-Lai Kuo* |
The Journal of Chemical Physics
|
| 2021-04 |
期刊論文
|
Hydrogen enhancing Ga doping efficiency and electron mobility in high-performance transparent conducting Ga-doped ZnO films |
Anh Tuan Thanh Pham*, Dung Van Hoang, Truong Huu Nguyen, Oanh Kieu Truong Le, Deniz P Wong, Jer-Lai Kuo, Kuei-Hsien Chen, Thang Bach Phan, Vinh Cao Tran* |
Journal of Alloys and Compounds
|
| 2021-04 |
期刊論文
|
Size of the hydrogen bond network in liquid methanol: a quantum cluster equilibrium model with extensive structure search |
Soon Teh, Po-Jen Hsu*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2021-03 |
期刊論文
|
Dipole moment enhanced π–π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clusters |
Sumitra Singh, Po-Jen Hsu, Jer-Lai Kuo*, G Naresh Patwari* |
Physical Chemistry Chemical Physics
|
| 2021-02 |
期刊論文
|
Anharmonic Coupling Revealed by the Vibrational Spectra of Solvated Protonated Methanol: Fermi Resonance, Combination Bands, and Isotope Effect |
Chih-Kai Lin*, Qian-Rui Huang, Ying-Cheng Li, Ha-Quyen Nguyen, Jer-Lai Kuo*, Asuka Fujii* |
The Journal of Physical Chemistry A
|
| 2021-02 |
期刊論文
|
Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond |
Shukang Jiang, Mingzhi Su, Shuo Yang, Chong Wang, Qian-Rui Huang, Gang Li, Hua Xie, Jiayue Yang, Guorong Wu, Weiqing Zhang, Zhaojun Zhang*, Jer-Lai Kuo*, Zhi-Feng Liu*, Dong H Zhang, Xueming Yang, Ling Jiang* |
The Journal of Physical Chemistry Letters
|
| 2021-01 |
期刊論文
|
Collision-induced dissociation of xylose and its applications in linkage and anomericity identification |
Hock-Seng Nguan, Shang-Ting Tsai, Jien-Lian Chen, Po-Jen Hsu, Jer-Lai Kuo, Chi-Kung Ni* |
Physical Chemistry Chemical Physics
|
| 2021-01 |
期刊論文
|
Deconstructing Vibrational Motions on the Potential Energy Surfaces of Hydrogen-Bonded Complexes |
Bingbing Zhang, Shuo Yang, Qian-Rui Huang, Shukang Jiang, Rongjun Chen, Xueming Yang, Dong H. Zhang, Zhaojun Zhang*, Jer-Lai Kuo*, Ling Jiang* |
CCS Chemistry
|
| 2021-01 |
期刊論文
|
Strong Fermi resonance associated with proton motions revealed by vibrational spectra of asymmetric proton bound dimers |
Qian-Rui Huang, Ryunosuke Shishido, Chih-Kai Lin, Chen-Wei Tsai, Jake A Tan, Fujii Asuka*, Jer-Lai Kuo* |
Angewandte Chemie International Edition
|
| 2021-01 |
期刊論文
|
Understanding Fermi resonances in the complex vibrational spectra of the methyl groups in methylamines |
Qian-Rui Huang, Tomoya Endo, Saurabh Mishra, Bingbing Zhang, Li-Wei Chen, Asuka Fujii, Ling Jiang*, G Naresh Patwari*, Yoshiyuki Matsuda*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2020-12 |
期刊論文
|
Hydrogen adsorption mechanism of MOF-74 metal–organic frameworks: an insight from first principles calculations |
Trang Nguyen-Thuy*, Phong Le-Hoang, Nam Hoang Vu, Thong Nguyen-Minh Le, Tan Le Hoang Doan, Jer-Lai Kuo, Toan T Nguyen, Thang Bach Phan, Duc Nguyen-Manh |
RSC Advances
|
| 2020-12 |
期刊論文
|
Mechanistic Insight on the Formation of a Solid Electrolyte Interphase (SEI) by an Acetonitrile-Based Superconcentrated [Li][TFSI] Electrolyte near Lithium Metal |
Harender S Dhattarwal, Yun-Wen Chen, Jer-Lai Kuo*, Hemant K Kashyap* |
The Journal of Physical Chemistry C
|
| 2020-12 |
期刊論文
|
Unveiling the crystallographic facet dependence of the photoelectrochemical glycerol oxidation on bismuth vanadate |
Truong-Giang Vo, Chi-Chang Kao, Jer-Lai Kuo, Cheng-chau Chiu*, Chia-Ying Chiang* |
Applied Catalysis B: Environmental
|
| 2020-11 |
期刊論文
|
Vibrational Coupling in Solvated H3O+: Interplay between Fermi Resonance and Combination Band |
Qian-Rui Huang, Ying-Cheng Li, Tomoki Nishigori, Marusu Katada, Asuka Fujii*, Jer-Lai Kuo* |
The Journal of Physical Chemistry Letters
|
| 2020-11 |
期刊論文
|
Vibrational spectroscopic signatures of hydrogen bond induced NH stretch–bend Fermi-resonance in amines: The methylamine clusters and other N–H⋯ N hydrogen-bonded complexes |
Saurabh Mishra, Ha-Quyen Nguyen, Qian-Rui Huang, Chih-Kai Lin, Jer-Lai Kuo, G Naresh Patwari* |
The Journal of Chemical Physics
|
| 2020-09 |
期刊論文
|
Anharmonic coupling behind vibrational spectra of solvated ammonium: lighting up overtone states by Fermi resonance through tuning solvation environments |
Chih-Kai Lin*, Qian-Rui Huang, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2020-09 |
期刊論文
|
Structure and Vibrational Spectra of ArnH+ (n = 2–3) |
Jake A Tan*, Jer-Lai Kuo* |
The Journal of Physical Chemistry A
|
| 2020-09 |
期刊論文
|
The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+ U calculations |
Diem Thi-Xuan* Dang, Hieu Cao Dong, Yoshiyuki Kawazoe, Jer-Lai Kuo, Duc Nguyen-Manh |
RSC Advances
|
| 2020-09 |
期刊論文
|
Vibrational spectroscopy of protonated amine–water clusters: tuning Fermi resonance and lighting up dark states |
Chih-Kai Lin*, Ryunosuke Shishido, Qian-Rui Huang, Asuka Fujii*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2020-08 |
期刊論文
|
IR–VUV spectroscopy of pyridine dimers, trimers and pyridine–ammonia complexes in a supersonic jet |
Jun-Ying Feng, Yuan-Pern Lee, Chao-Yuan Zhu, Po-Jen Hsu, Jer-Lai Kuo*, Takayuki Ebata* |
Physical Chemistry Chemical Physics
|
| 2020-05 |
期刊論文
|
Effects of mixing between short-chain and branched-chain alcohols in protonated clusters |
Po-Jen Hsu*, Takahiro Shinkai, Pei-Han Tai, Asuka Fujii*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2020-02 |
期刊論文
|
Improved agreement between experimental and computational results for collision-induced dissociation mass spectrometry of cation-tagged hexoses |
Cheng-chau Chiu*, Chih-Kai Lin, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2020-01 |
期刊論文
|
From the Perspective of DFT Calculations, Thermodynamic Modeling, and Kinetic Monte Carlo Simulations: The Interaction between Hydrogen and Sc 2 C Monolayers |
Thong Nguyen-Minh Le, Cheng-chau Chiu*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2019-07 |
期刊論文
|
Toward Closing the Gap between Hexoses and N-Acetlyhexosamines: Experimental and Computational Studies on the Collision-Induced Dissociation of Hexosamines |
Cheng-chau Chiu, Hai Thi Huynh, Shang-Ting Tsai, Hou-Yu Lin, Po-Jen Hsu, Huu Trong Phan, Arya Karumanthra, Hayden Thompson, Yu-Chi Lee, Jer-Lai Kuo*, Chi-Kung Ni* |
The Journal of Physical Chemistry A
|
| 2019-05 |
期刊論文
|
Liquid Crucible Model for Aggregation of Phenylacetylene in the Gas Phase |
Saurabh Mishra, Dipak Kumar Sahoo, Po-Jen Hsu*, Yoshiyuki Matsuda*, Jer-Lai Kuo*, Himansu S Biswal*, G Naresh Patwari* |
Physical Chemistry Chemical Physics
|
| 2019-04 |
期刊論文
|
The Unexpected Dissociation Mechanism of Sodiated N-Acetylglucosamine and N-Acetylgalactosamine |
Cheng-Chau Chiu, Shang-Ting Tsai, Po-Jen Hsu, HaiThi Huynh, Jien-Lian Chen, HuuTrong Phan, Shih-Pei Huang, Hou-Yu Lin, Jer-Lai Kuo*, Chi-Kung Ni* |
The Journal of Physical Chemistry A
|
| 2019-03 |
期刊論文
|
A theoretical study on the infrared signatures of proton-bound rare gas dimers (Rg–H+–Rg), Rg = {Ne, Ar, Kr, and Xe} |
Jake A Tan* and Jer-Lai Kuo* |
The Journal of Chemical Physics
|
| 2019-02 |
期刊論文
|
Infrared spectra of neutral dimethylamine clusters: An infrared-vacuum ultraviolet spectroscopic and anharmonic vibrational calculation study |
Bingbing Zhang, Qian-Rui Huang, Shukang Jiang, Li-Wei Chen, Po-Jen Hsu, Chong Wang, Ce Hao, Xiangtao Kong, Dongxu Dai, Xueming Yang, Jer-Lai Kuo*, Ling Jiang* |
The Journal of chemical physics
|
| 2018-12 |
期刊論文
|
Pressure-Engineered Structural and Optical Properties of Two-Dimensional (C4H9NH3)2PbI4 Perovskite Exfoliated nm-Thin Flakes |
Tingting Yin, Bo Liu, Jiaxu Yan*, Yanan Fang, Minghua Chen, Wee Kiang Chong, Shaojie Jiang, Jer-Lai Kuo, Jiye Fang, Pei Liang, Su-Huai Wei, Kian Ping Loh, Tze Chien Sum*, Timothy J White*, Ze Xiang Shen* |
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
|
| 2018-11 |
期刊論文
|
Multilevel Approach for Direct VSCF/VCI MULTIMODE Calculations with Applications to Large “Zundel” Cations |
Jake Acedera Tan, Jer-Lai Kuo* |
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
|
| 2018-09 |
期刊論文
|
Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters |
Natsuko Sugawara, Po-Jen Hsu, Asuka Fujii*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2018-07 |
期刊論文
|
Collision-induced dissociation of sodiated glucose, galactose, and mannose, and the identification of anomeric configurations |
Hai Thi Huynh, Huu Trong Phan, Po-Jen Hsu, Jien-Lian Chen, Hock Seng Nguan, Shang-Ting Tsai, Thantip Roongcharoen, Chia Yen Liew, Chi-Kung Ni*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2018-07 |
期刊論文
|
Hydrogen bond induced enhancement of Fermi resonances in N–H⋯ N hydrogen bonded complexes of anilines |
Saurabh Mishra, Jer-Lai Kuo*, G Naresh Patwari* |
Physical Chemistry Chemical Physics
|
| 2018-06 |
期刊論文
|
DFT Study on the H2 Storage Properties of Sc-Decorated Covalent Organic Frameworks Based on Adamantane Units |
Amol Deshmukh, Thong Nguyen Minh Le, Cheng-chau Chiu*, Jer-Lai Kuo* |
The Journal of Physical Chemistry C
|
| 2018-04 |
期刊論文
|
Fermi resonance in solvated H 3 O+: a counter-intuitive trend confirmed via a joint experimental and theoretical investigation |
Qian-Rui Huang, Tomoki Nishigori, Marusu Katada, Asuka Fujii*, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2018-03 |
期刊論文
|
Hydrogen bond network structures of protonated short-chain alcohol clusters |
Asuka Fujii*, Natsuko Sugawara, Po-Jen Hsu, Takuto Shimamori, Ying-Cheng Li, Toru Hamashima, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2018-02 |
期刊論文
|
Vibrational spectra of small methylamine clusters accessed by an ab initio anharmonic approach |
Qian-Rui Huang, Ying-Cheng Li, Kun-Lin Ho, Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2018-01 |
期刊論文
|
High-Pressure-Induced Comminution and Recrystallization of CH3NH3PbBr3 Nanocrystals as Large Thin Nanoplates |
Tingting Yin, Yanan Fang, Wee Kiang Chong, Koh Teck Ming, Shaojie Jiang, Xianglin Li, Jer-Lai Kuo, Jiye Fang, Tze Chien Sum, Timothy J. White*, Jiaxu Yan*, Ze Xiang Shen* |
ADVANCED MATERIALS
|
| 2018-01 |
期刊論文
|
Microscopic evidence for the dissociation of water molecules on cleaved GaN(1(1)over bar00) |
Shih-Yu Wu, Liang-Wei Lang, Pei-Yang Cai, Yun-Wen Chen, Yu-Ling Lai, Ming-Wei Lin, Yao-Jane Hsu, Wei-I Lee, Jer-Lai Kuo, Meng-Fan Luo and Chien-Cheng Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2017-08 |
期刊論文
|
Polar ordering and structural distortion in electronic domain-wall properties of BiFeO3 |
Yun-Wen Chen*, Jer-Lai Kuo*, Khian-Hooi Chew* |
JOURNAL OF APPLIED PHYSICS
|
| 2017-08 |
期刊論文
|
Pressure‐Induced Phase Transition in Weyl Semimetallic WTe2 |
Juan Xia, Dong‐Fei Li, Jia‐Dong Zhou, Peng Yu, Jun‐Hao Lin, Jer‐Lai Kuo, Hai‐Bo Li, Zheng Liu, Jia‐Xu Yan*, Ze‐Xiang Shen* |
SMALL
|
| 2017-07 |
期刊論文
|
A DFT study of ethane activation on IrO2(110) surface by precursor-mediated mechanism |
Thong Le Minh Pham, Santhanamoorthi Nachimuthu, Jer-Lai Kuo, Jyh-Chiang Jiang* |
APPLIED CATALYSIS A-GENERAL
|
| 2017-07 |
期刊論文
|
Hydrogen-Bonding Evolution during the Polymorphic Transformations in CH3NH3PbBr3: Experiment and Theory |
Tingting Yin, Yanan Fang, Xiaofeng Fan, Bangmin Zhang, Jer-Lai Kuo, Timothy J White, Gan Moog Chow, Jiaxu Yan*, Ze Xiang Shen* |
CHEMISTRY OF MATERIALS
|
| 2017-07 |
期刊論文
|
Infrared spectra and anharmonic coupling of proton-bound nitrogen dimers N2–H+–N2, N2–D+–N2, and 15N2–H+–15N2 in solid para-hydrogen |
Hsin-Yi Liao*, Masashi Tsuge*, Jake A Tan, Jer-Lai Kuo, Yuan-Pern Lee |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2017-07 |
期刊論文
|
Temperature and Size Dependence of Characteristic Hydrogen-Bonded Network Structures with Ion Core Switching in Protonated (Methanol)6–10–(Water)1 Mixed Clusters: A Revisit |
Marusu Katada, Po-Jen Hsu, Asuka Fujii*, Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2017-05 |
期刊論文
|
Collision-induced dissociation of sodiated glucose and identification of anomeric configuration |
Jien-Lian Chen, Hock-Seng Nguan, Po-Jen Hsu, Shang-Ting Tsai, CHIA YEN LIEW, Jer-Lai Kuo, Wei-Ping Hu, Chi-Kung Ni* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2017-05 |
期刊論文
|
Phase evolution of lithium intercalation dynamics in 2H-MoS2 |
Juan Xia, Jin Wang, Dongliang Chao, Zhen Chen, Zheng Liu, Jer-Lai Kuo, Jiaxu Yan*, Ze Xiang Shen* |
Nanoscale
|
| 2017-01 |
期刊論文
|
Exploration of hydrogen bond networks and potential energy surfaces of methanol clusters using a two-stage clustering algorithm |
Po-Jen Hsu*, Kun-Lin Ho, Sheng-Hsien Lin and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2016-12 |
期刊論文
|
Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation |
D. C. McDonald, D. T. Mauney, D. Leicht, J. H. Marks, J. A. Tan, J.-L. Kuo*, and M. A. Duncan |
JOURNAL OF CHEMICAL PHYSICS
|
| 2016-11 |
期刊論文
|
Stepwise Internal Energy Change of Protonated Methanol Clusters By Using the Inert Gas Tagging |
Takuto Shimamori, Jer-Lai Kuo and Asuka Fujii* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2016-10 |
期刊論文
|
An ab initio anharmonic approach to study vibrational spectra of small ammonia clusters |
Kun-Lin Ho, Lo-Yun Lee, Marusu Katada, Asuka Fujii*, and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2016-10 |
期刊論文
|
Tuning the vibrational coupling of H3O+ by changing its solvation environment |
Jake A. Tan, Jheng-Wei Li,Cheng-chau Chiu, Hsin-Yi Liao, Hai Thi Huynh and Jer-Lai Kuo |
Physical Chemistry Chemical Physics
|
| 2016-09 |
期刊論文
|
Tunable Gravimetric and Volumetric Hydrogen Storage Capacities in Polyhedral Oligomeric Silsesquioxane Frameworks |
Amol Deshmukh, Cheng-chau Chiu, Yun-Wen Chen*, and Jer-Lai Kuo* |
ACS Applied Materials & Interfaces
|
| 2016-08 |
期刊論文
|
High-Sulfur-Vacancy Amorphous Molybdenum Sulfide as a High Current Electrocatalyst in Hydrogen Evolution |
Ang-Yu Lu, Xiulin Yang, Chien-Chih Tseng, Shixiong Min, Shi-Hsin Lin, Chang-Lung Hsu, Henan Li, Hicham Idriss, Jer-Lai Kuo, Kuo-Wei Huang and, Lain-Jong Li* |
SMALL
|
| 2016-07 |
期刊論文
|
Metallic VS2 Monolayer Polytypes as Potential Sodium-Ion Battery Anode via ab Initio Random Structure Searching |
Darwin B. Putungan*, Shi-Hsin Lin, and Jer-Lai Kuo* |
ACS Applied Materials & Interfaces
|
| 2016-04 |
期刊論文
|
A closer examination of the coupling between ionic hydrogen bond (IHB) stretching and flanking group motions in (CH3OH)2H+: the strong isotope effects |
Jake A. Tan and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2016-04 |
期刊論文
|
Modulation of electronic properties from stacking orders and spin-orbit coupling for 3R-type MoS2 |
Xiaofeng Fan*, W. T. Zheng, Jer-Lai Kuo, David J. Singh, C. Q. Sun & W. Zhu* |
SCIENTIFIC REPORTS
|
| 2016-01 |
期刊論文
|
Graphene homojunction: closed-edge bilayer graphene by pseudospin interaction |
Jiaxu Yan, Chao Li, Da Zhan,Lei Liu*, Dezhen Shen, Jer-Lai Kuo, Shoushun Chene and Zexiang Shen* |
Nanoscale
|
| 2015-12 |
期刊論文
|
Structure prediction of the solid forms of methanol: an ab initio random structure searching approach |
Tzu-Jen Lin*, Cheng-Rong Hsing, Ching-Ming Wei and Jer-Lai Kuo* |
Physical Chemistry Chemical Physics
|
| 2015-11 |
期刊論文
|
Defect-Mediated Gold Substitution-doping in ZnO Mesocrystals and its Catalysis in CO Oxidation |
Ming-Han Liu, Yun-Wen Chen, Xiaoyan Liu, Jer-Lai Kuo, Ming-Wen Chu*, and Chung-Yuan Mou* |
ACS Catalysis
|
| 2015-11 |
期刊論文
|
Stacking-Dependent Interlayer Coupling in Trilayer MoS2 with Broken Inversion Symmetry |
Jiaxu Yan, Juan Xia, Xingli Wang, Lei Liu, Jer-Lai Kuo, Beng Kang Tay, Shoushun Chen, Wu Zhou, Zheng Liu, and Ze Xiang Shen* |
NANO LETTERS
|
| 2015-11 |
期刊論文
|
Strong Quantum Coupling in the Vibrational Signatures of a Symmetric Ionic Hydrogen Bond: The Case of (CH3OH)2H+ |
Jake A. Tan and Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2015-10 |
期刊論文
|
Activating and tuning basal planes of MoO2, MoS2, and MoSe2 for hydrogen evolution reaction |
Shi-Hsin Lin* and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-10 |
期刊論文
|
Features in Vibrational Spectra Induced by Ar-Tagging for H3O+Arm, m = 0–3 |
Jheng-Wei Li, Masato Morita, Kaito Takahashi*, and Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2015-09 |
期刊論文
|
Tetrahedral Silsesquioxane Framework: A Feasible Candidate for Hydrogen Storage |
Amol Deshmukh, Yun-Wen Chen, and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2015-08 |
期刊論文
|
Distinct reactivities on segmented selenium nanorods |
Ming-Han Liu*, Yun-Wen Chen, Jer-Lai Kuo, and C. R. Chris Wang* |
CHEMICAL COMMUNICATIONS
|
| 2015-08 |
期刊論文
|
Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions |
H. Mineo, Y. L. Niu, J. L. Kuo, S. H. Lin and Y. Fujimura |
JOURNAL OF CHEMICAL PHYSICS
|
| 2015-07 |
期刊論文
|
A first-principles examination of conducting monolayer 1T′-MX2 (M = Mo, W; X = S, Se, Te): promising catalysts for hydrogen evolution reaction and its enhancement by strain |
Darwin Barayang Putungan, Shi-Hsin Lin* and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-07 |
期刊論文
|
Hydrogen-bonded ring closing and opening of protonated methanol clusters H+(CH3OH)n (n = 4–8) with the inert gas tagging |
Ying-Cheng Li, Toru Hamashima, Ryoko Yamazaki, Tomohiro Kobayashi, Yuta Suzuki, Kenta Mizuse, Asuka Fujii*, and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-06 |
期刊論文
|
Temperature Dependent Structural Variations of OH–(H2O)n n=4-7: Effects on Vibrational and Photoelectron Spectra |
Ren-Jie Lin, Quoc Chinh Nguyen, Yew-Soon Ong, Kaito Takahashi* and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-05 |
期刊論文
|
An infrared spectroscopic and theoretical study on (CH3)3N–H+–(H2O)n, n = 1–22: highly polarized hydrogen bond networks of hydrated clusters |
Ryunosuke Shishido, Ying-Cheng Li, Chen-Wei Tsai, Dan Bing, Asuka Fujii*, and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-04 |
期刊論文
|
A LAMMPS implementation of volume–temperature replica exchange molecular dynamics |
Liang-Chun Liu, and Jer-Lai Kuo |
Computer Physics Communications
|
| 2015-04 |
期刊論文
|
The Electronic Properties of Single-Layer and Multilayer MoS2 under High Pressure |
Xiao-Feng Fan*, Chung-Huai Chang, W-T Zheng, Jer-Lai Kuo, and David J. Singh* |
Journal of Physical Chemistry C
|
| 2015-04 |
期刊論文
|
Theoretical Prediction of Anode Materials in Li-Ion Batteries on Layered Black and Blue Phosphorus |
Qing-Fang Li, C-G Duan, X-G Wan*, and Jer-Lai Kuo |
Journal of Physical Chemistry C
|
| 2015-03 |
期刊論文
|
Li adsorption, hydrogen storage and dissociation using monolayer MoS2: An ab-initio random structure searching approach |
Darwin Barayang Putungan, Shi-Hsin Lin, Ching-Ming Wei, and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2015-02 |
期刊論文
|
Structural stability of single-layer MoS2 under large strain |
Xiao-Feng Fan*, W-T Zheng, Jer-Lai Kuo, and David J. Singh* |
JOURNAL OF PHYSICS-CONDENSED MATTER
|
| 2014-10 |
期刊論文
|
Theoretical prediction of hydrogen storage on Li-decorated monolayer black phosphorus |
Qing-Fang Li, Xiangang Wan, Chun-Gang Duan and Jer-Lai Kuo |
Journal of Physics D: Applied Physics
|
| 2014-09 |
期刊論文
|
Probing Hydrophilic Interface of Solid/Liquid-Water by Nanoultrasonics |
Pierre-Adrien Mante, Chien-Cheng Chen, Yu-Chieh Wen, Hui-Yuan Chen, Szu-Chi Yang,Yu-Ru Huang, I.-Ju Chen, Yun-Wen Chen, Vitalyi Gusev, Miin-Jang Chen,Jer-Lai Kuo, Jinn-Kong Sheu and Chi-Kuang Sun |
SCIENTIFIC REPORTS
|
| 2014-08 |
期刊論文
|
Removal of Water Adsorbates on GaN Surfaces via Hopping Processes and with the Aid of a Pt-4 Cluster: An Ab Initio Study |
Yun-Wen Chen*, Yaojun Du , and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2014-08 |
期刊論文
|
Towards the ionic limit of two-dimensional materials: monolayer alkaline earth and transition metal halides |
Shi-Hsin Lin* and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2014-07 |
期刊論文
|
Structural evolution and solvation of the OH radical in ionized water radical cations (H2O)n+, n = 5–8 |
En-Ping Lu,Piin-Ruey Pan,Ying-Cheng Li, Ming-Kang Tsai* and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2013-11 |
期刊論文
|
Orbital analysis of electronic structure and phonon dispersion in MoS2, MoSe2, WS2, and WSe2 monolayers under strain |
Chung-Huai Chang, Xiaofeng Fan, Shi-Hsin Lin*, Jer-Lai Kuo |
PHYSICAL REVIEW B
|
| 2013-09 |
期刊論文
|
Density and Phonon-Stiffness Anomalies of Water and Ice in the Full Temperature Range |
Chang Qing Sun* , Xi Zhang , Xiaojian Fu , Weitao Zheng , Jer-Lai Kuo, Yichun Zhou , Zexiang Shen , and Ji Zhou* |
Journal of Physical Chemistry Letters
|
| 2013-09 |
期刊論文
|
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 |
Yaojun Du*, Yun-Wen Chen, and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2013-09 |
期刊論文
|
Spin-Orbit Splitting in Single-Layer MoS2 Revealed by Triply Resonant Raman Scattering |
Linfeng Sun, Jiaxu Yan, Da Zhan*, Lei Liu, Hailong Hu, Hong Li, Ben Kang Tay, Jer-Lai Kuo, Chung-Che Huang, Daniel W. Hewak, Pooi See Lee, and Ze Xiang Shen |
PHYSICAL REVIEW LETTERS
|
| 2013-08 |
期刊論文
|
First-principles study of band gap engineering of ZnO by alloying with LiGaO2 for ultraviolet applications |
Qing-Fang Li and Jer-Lai Kuo* |
JOURNAL OF APPLIED PHYSICS
|
| 2013-07 |
期刊論文
|
Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries |
Xiaofeng Fan*, W. T. Zheng, Jer-Lai Kuo, and David J. Singh* |
ACS Applied Materials & Interfaces
|
| 2013-06 |
期刊論文
|
Molecular adsorption induces the transformation of rhombohedral- to Bernal-stacking order in trilayer graphene |
Wenjing Zhang*, Jiaxu Yan*, Chang-Hsiao Chen, Liu Lei, Jer-Lai Kuo, Zexiang Shen, Lain-Jong Li |
Nature Communications
|
| 2013-06 |
期刊論文
|
Proton Location in (CH3)3N-H+-(CH3OH)n: A Theoretical and Infrared Spectroscopic Study |
B. Dan, T. Hamashima, C-W Tsai, A. Fujii*, Jer-Lai Kuo* |
CHEMICAL PHYSICS
|
| 2013-04 |
期刊論文
|
Density Functional Study of the First Wetting Layer on the GaN (0001) Surface |
Yun-Wen Chen* and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2013-04 |
期刊論文
|
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 |
Tomohiro Kobayashi , Ryunosuke Shishido , Kenta Mizuse , Asuka Fuji*, Jer-Lai Kuo |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2013-01 |
期刊論文
|
Oxygen reduction reaction on active sites of heteroatom-doped graphene |
Xiaofeng Fan*, W.T. Zheng, Jer-Lai Kuo |
RSC Advances
|
| 2012-12 |
期刊論文
|
Folding of the Hydrogen Bond Network of H+(CH3OH)7 with Rare Gas Tagging |
Toru Hamashima , Ying-Cheng Li , Michael C. H. Wu , Kenta Mizuse , Tomohiro Kobayashi , Asuka Fujii* , and Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2012-10 |
期刊論文
|
Evolutionary Discovery of Transition States in Water Clusters |
Mostafa M. Ellabaan, Yew-Soon Ong, Quoc Chinh Nguyen, and Jer-Lai Kuo |
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
|
| 2012-08 |
期刊論文
|
First principles molecular dynamics study of filled ice hydrogen hydrate |
Jingyun Zhang, Jer-Lai Kuo*, and T. Iitaka* |
JOURNAL OF CHEMICAL PHYSICS
|
| 2012-08 |
期刊論文
|
Metal free hydrogenation reaction on carbon doped boron nitride fullerene: a DFT study on the kinetic issue |
Hongyu Wu, Xiao-Feng Fan*, and Jer-Lai Kuo* |
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
|
| 2012-08 |
期刊論文
|
The Dynamics and Spectroscopic Fingerprint of Hydroxyl Radical Generation through Water Dimer Ionization: Ab Initio Molecular Dynamic Simulation Study |
Ming-Kang Tsai*, Jer-Lai Kuo*, and Jian-Ming Lu |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2012-06 |
期刊論文
|
Assessment of Density Functional Theory to Calculate the Phase Transition Pressure of Ice |
Ohki Kambara*, Kaito Takahashi*, Michitoshi Hayashi and Jer-Lai Kuo* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2012-06 |
期刊論文
|
Assessment of density functional approximations for the hemibonded structure of water dimer radical cation |
Piin-Ruey Pan, You-Sheng Lin, Ming-Kang Tsai, Jer-Lai Kuo* and Jeng-Da Chai* |
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
|
| 2012-06 |
期刊論文
|
Band Gap Tuning of Graphene by Adsorption of Aromatic Molecules |
Chung-Huai Chang, Xiaofeng Fan, Lain-Jong Li, and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2012-06 |
期刊論文
|
Interaction between graphene and the surface of SiO2 |
X. F. Fan*, W.T. Zheng, Viorel Chihaia, Z.X. Shen, and Jer-Lai Kuo |
JOURNAL OF PHYSICS-CONDENSED MATTER
|
| 2012-05 |
期刊論文
|
Structures and Dissociation Channels of Protonated Mixed Clusters at around a Small Magic Number: Infrared Spectroscopy of ((CH3)3N)n-H+-H2O (n=1-3) |
Ryunosuke Shishido, Jer-Lai Kuo, and Asuka Fujii* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2012-04 |
期刊論文
|
Adsorption and Diffusion of Li on Pristine and Defective Graphene |
Xiaofeng Fan*, W.T. Zheng*, and Jer-Lai Kuo |
ACS Applied Materials & Interfaces
|
| 2012-01 |
期刊論文
|
Band gap opening of graphene by doping small boron nitride domains |
Xiao-Feng Fan*, W.T. Zheng, Zexiang Shen, Ai-Qun Liu, Jer-Lai Kuo |
Nanoscale
|
| 2011-12 |
期刊論文
|
Electronic structures of graphene/boron nitride sheet superlattices |
Sirichok Jungthawan*, Sukit Limpijumnong, and Jer-Lai Kuo |
PHYSICAL REVIEW B
|
| 2011-10 |
期刊論文
|
A High-Pressure Study of the Effects of TiO2 Nanoparticles on the Structural Organization of Ionic Liquids |
Hai-Chou Chang*, Shu-Chieh Chang, Tzu-Chieh Hung, Jyh-Chiang Jiang, Jer-Lai Kuo, and Sheng Hsien Lin |
Journal of Physical Chemistry C
|
| 2011-10 |
期刊論文
|
Structural and Dynamic Properties of Water on the GaN Polar Surface |
Osbert Zheng Tan*, K. H. Tsai, Michael C. H. Wu, and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2011-09 |
期刊論文
|
A possible origin of room temperature ferromagnetism in Indium–Tin oxide thin film: Surface spin polarization and ferromagnetism |
Bin Xia, Yu Wu, Hui Wen Ho, Chang Ke, Wen Dong Song, Cheng Hon Alfred Huan, Jer-Lai Kuo, Wei Guang Zhu and Lan Wang |
Physica B: Condensed Matter
|
| 2011-08 |
期刊論文
|
Opening an Electrical Band Gap of Bilayer Graphene with Molecular Doping |
Wenjing Zhang, Cheng-Te Lin, Keng-Ku Liu, Teddy Tite, Ching-Yuan Su, Chung-Huai Chang, Yi-Hsien Lee, Chih-Wei Chu, Kung-Hwa Wei, Jer-Lai Kuo, and Lain-Jong Li* |
ACS Nano
|
| 2011-05 |
期刊論文
|
Physisorption Structure of Water on the GaN Polar Surface: Force Field Development and Molecular Dynamics Simulations |
Osbert Zheng Tan*, Michael C. H. Wu, Viorel Chihaia and Jer-Lai Kuo* |
Journal of Physical Chemistry C
|
| 2011-04 |
期刊論文
|
DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution |
Wu, Hongyu,Fan, Xiaofeng, Deng, Wei-Qiao*, Kuo, Jer-Lai* |
The Journal of Physical Chemistry C
|
| 2011-04 |
期刊論文
|
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 and Chang Q Sun |
CARBON
|
| 2011-04 |
期刊論文
|
Memetic Figure Selection for Cluster Expansion in Binary Alloy Systems |
Zexuan Zhu, Zhen Ji, Xiaofeng Fan, and Jer-Lai Kuo |
IEEE conference on computational intelligence (IEEE Symposium Series on Computational Intelligence 2011
|
| 2011-04 |
期刊論文
|
單層石墨烯的計算物理研究之介紹 |
樊曉峰、郭哲來* |
物理雙月刊
|
| 2011-02 |
期刊論文
|
Structural Trends of Ionized Water Networks: Infrared Spectroscopy of Water Cluster Radical Cations (H2O)n+ (n = 3-11) |
Kenta Mizuse, Jer-Lai Kuo, A. Fujii* |
Chem. Sci.
|
| 2010-11 |
期刊論文
|
Nonconventional magnetism in pristine and alkali doped In2O3: Density functional study |
L. X. Guan, J. G. Tao, C. H. A. Huan, Jer-Lai Kuo* and L. Wang* |
J. Appl. Phys.
|
| 2010-10 |
期刊論文
|
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, and Jer-Lai Kuo* |
COMPUTATIONAL MATERIALS SCIENCE
|
| 2010-09 |
期刊論文
|
Possible room temperature ferromagnetism of Li-doped anatase TiO2: A first-principles study |
J.G. Tao*, L.X. Guan, J.S. Pan, C.H.A. Huan, L. Wang and Jer-Lai Kuo |
PHYSICS LETTERS A
|
| 2010-08 |
期刊論文
|
Functionalizing Single- and Multi-layer Graphene with Br and Br2 |
Xiaofeng Fan*, Lei Liu*, Jer-Lai Kuo, and Zexiang Shen |
Journal of Physical Chemistry C
|
| 2010-08 |
期刊論文
|
Graphene Nanoribbon Band-Gap Expansion: Broken-Bond-Induced Edge Strain and Quantum Entrapment |
X. Zhang, Jer-Lai Kuo, M. Gu, Ping Bai, and Chang Q. Sun* |
Nanoscale
|
| 2010-08 |
期刊論文
|
Theoretical Study on Structural Stability of Alloy Cages: A Case of Silicon-Doped Heterofullerenes |
Xiaofeng Fan*, Zexuan Zhu, Lei Liu, Zexiang Shen, and Jer-Lai Kuo |
COMMUNICATIONS IN COMPUTATIONAL PHYSICS
|
| 2010-07 |
期刊論文
|
Anticooperative Effect Induced by Mixed Solvation in H+(CH3OH)m(H2O)n (m + n = 5 and 6): A Theoretical and Infrared Spectroscopic Study |
Dan Bing, Toru Hamashima, Asuka Fujii* and Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2010-07 |
期刊論文
|
Composition-temperature Phase Diagram of BexZn1-xO from First Principles |
Chee Kwan Gan*, Xiao-Feng Fan, and Jer-Lai Kuo |
COMPUTATIONAL MATERIALS SCIENCE
|
| 2010-06 |
期刊論文
|
Discovering Unique, Low-Energy Pure Water Isomers: Memetic Exploration, Optimization and Landscape Analysis |
Harold Soh, Yew Soon Ong, Quoc Chinh Nguyen, Quoc Huy Nguyen, Mohamed Salahuddin Habibullah, Terence Hung and Jer-Lai Kuo* |
IEEE/ACM Transactions on Computational Biology & Bioinformatics
|
| 2010-05 |
期刊論文
|
Calculation of near K edge x-ray absorption spectra and hydrogen bond network in ice XIII under compression |
Jingyun Zhang, Zhi-Ren Xiao, and Jer-Lai Kuo* |
The Journal of Chemical Physics
|
| 2010-04 |
期刊論文
|
The natural valence band offset of dilute GaAs1−xNx and GaAs: The first-principles approach |
Qiang Xu*, Weijun Fan, and Jer-Lai Kuo |
COMPUTATIONAL MATERIALS SCIENCE
|
| 2010-01 |
期刊論文
|
Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination |
Chen-liang Li, Jer-Lai Kuo, Biao Wang* and Rui Wang |
Intermetallics
|
| 2010-01 |
期刊論文
|
The role of sp-hybridized atoms in carbon ferromagnetism: a spin-polarized density functional theory calculation |
X. F. Fan, L. Liu*, R. Q. Wu, G. W. Peng, H. M. Fan, Y. P. Feng, J-L Kuo and Z X Shen |
Journal of Physics: Condensed Matter
|
| 2010--- |
期刊論文
|
Carbon doped boron nitride cages as competitive candidates for hydrogen storage materials |
Hongyu Wu, X. F. Fan, Jer-Lai Kuo* and Wei-Qiao Deng* |
CHEMICAL COMMUNICATIONS
|
| 2010--- |
期刊論文
|
Comprehensive Analysis on the Structure and Proton Switch in H+(CH3OH)m(H2O)n (m + n = 5 and 6) |
Dan Bing, Toru Hamashima, Quoc Chinh Nguyen, Asuka Fujii*, and Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2010--- |
期刊論文
|
Direct Enumeration of Wurtzite BC2N Configurations for Structural Stability and Hardness Evaluation |
Hongyu Wu, Xiao-feng Fan, and Jer-Lai Kuo* |
DIAMOND AND RELATED MATERIALS
|
| 2010--- |
期刊論文
|
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*, Mary B. Chan-Park* |
Small
|
| 2010--- |
期刊論文
|
Local structure relaxation, quantum trap depression, and valence charge polarization induced by the shorter-and-stronger bonds between undercoordinated atoms in gold nanostructures |
Xi Zhang, Jer-lai Kuo, Mingxia Gu, Xiaofeng Fan, Ping Bai, Qing-Gong Song, and Chang Q. Sun* |
Nanoscale
|
| 2010--- |
期刊論文
|
Mechanistic Insights into the Substrate-Controlled Stereochemistry of Glycals in One-Pot Rhodium-Catalyzed Aziridination and Aziridine Ring Opening |
Rujee Lorpitthaya, Zhi-Zhong Xie, Sophy Bhasi Kunnappilly, Jer-Lai Kuo*, and Xue-Wei Liu* |
Chemistry - A European Journal
|
| 2009-12 |
期刊論文
|
Structure and vibrational spectra of H+(HF)n (n=2-9) clusters: An ab initio study |
K. B. Sophy *and Jer-Lai Kuo* |
JOURNAL of CHEMICAL PHYSICS
|
| 2009-12 |
研討會論文
|
Finding Multiple First Order Saddle Points Using a Valley Adaptive Clearing Genetic Algorithm |
Mostafa M.H. Ellabaan, Yew Soon, M. H. Lim and Jer-Lai Kuo |
|
| 2009-10 |
期刊論文
|
A First-Principle Study on The structure, Stability And Hardness of Cubic BC2N |
Xiao-feng Fan*, Hongyu Wu, Zexiang Shen, and Jer-Lai Kuo* |
DIAMOND AND RELATED MATERIALS
|
| 2009-10 |
期刊論文
|
Density functional theory study of finite carbon chains |
Xiaofeng Fan, Lei Liu*, J.Y. Lin, Zexiang Shen, and Jer-Lai Kuo |
ACS Nano
|
| 2009-09 |
期刊論文
|
A Hierarchical Approach to Study the Thermal Behavior of Protonated Water Clusters H+(H2O)n |
Quoc Chinh Nguyen, Yew-Soon Ong, Jer-Lai Kuo* |
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
|
| 2009-09 |
期刊論文
|
A Theoretical Study of Thermal Stability and Electronic Properties of Wurtzite and Zincblene ZnOxS1-x |
Xiao-feng Fan*, Y.M. Lu, Zexiang Shen, and Jer-Lai Kuo* |
NEW JOURNAL OF PHYSICS
|
| 2009-08 |
期刊論文
|
Density functional study on ferromagnetism in nitrogen-doped anatase TiO2 |
J.G. Tao, L.X. Guan, J.S. Pan*,C. H. A. Huan*, L. Wang, Jer-Lai Kuo, Z. Zhang, J. W. Chai and S. J. Wang |
APPLIED PHYSICS LETTERS
|
| 2009-07 |
期刊論文
|
Energy Transfer from Photo-Excited Fluorene Polymers to Single-Walled Carbon Nanotubes |
Fuming Chen, Wenjing Zhang, Mingli Jia, Li Wei, Xiao-Feng Fan, Jer-Lai Kuo, Yuan Chen, Mary B. Chan-Park, Andong Xia and Lain-Jong Li* |
Journal of Physical Chemistry C
|
| 2009-07 |
期刊論文
|
First-principles study on ferromagnetism in nitrogen-doped In2O3 |
L.X. Guan, J.G. Tao, C. H. A. Huan, Jer-Lai Kuo*, L. Wang* |
APPLIED PHYSICS LETTERS
|
| 2009-06 |
期刊論文
|
First-principles study of the magnetization of oxygen-depleted In2O3 (001) surfaces |
Z.R. Xiao, X. F. Fan, L. X. Guan, C. H. A. Huan, Jer-Lai Kuo and L. Wang |
JOURNAL OF PHYSICS-CONDENSED MATTER
|
| 2009-05 |
期刊論文
|
Roles of Cu codoping and oxygen vacancies on ferromagnetism in In2O3:Fe |
L. X. Guan, J. G. Tao, Z. R. Xiao, B. C. Zhao, X. F. Fan, C. H. A. Huan, Jer-Lai Kuo*, and L. Wang |
PHYSICAL REVIEW B
|
| 2009-03 |
期刊論文
|
A new layer compound Nb4SiC3 predicted from first-principles theory |
Chenliang Li*, Jer-Lai Kuo, Biao Wang, Yuanshi Li and Rui Wang |
JOURNAL OF PHYSICS D-APPLIED PHYSICS
|
| 2009-02 |
期刊論文
|
Highly Stereoselective Synthesis of Aminoglycosides via Rhodium-catalyzed and Substrate-controlled Aziridination of Glycals |
Rujee Lorpitthaya, Sophy Bhasi Kunnappilly, Jer-Lai Kuo and Xue-Wei Liu* |
ORGANIC & BIOMOLECULAR CHEMISTRY
|
| 2009-02 |
期刊論文
|
Proton Switch Correlated wth the Morphological Development of the Hydrogen-Bond Network in H+(MeOH)m(H2O)1 (m = 1-9): A Theoretical and Infrared Spectroscopic Study |
Dan Bing, Jer-Lai Kuo*, Ken-ichiro Suhara, Asuka Fujii* and Naohiko Mikami |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2009-01 |
期刊論文
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Phonon and elastic instabilities in rocksalt calcium oxide under pressure: A first-principles study |
Jingyun Zhang* and Jer-Lai Kuo |
JOURNAL OF PHYSICS-CONDENSED MATTER
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| 2009--- |
期刊論文
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A First-Principles Study on High-density Pseudo-cubic BC2N |
Xiao-feng Fan*, Hongyu Wu, Zexiang Shen, and Jer-Lai Kuo* |
Diamond and Related Materials
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| 2009--- |
期刊論文
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A multi-scale approach to study thermal behavior of protonated water clusters H+(H2O)n |
Quoc Chinh Nguyen, Yew-Soon Ong, and Jer-Lai Kuo* |
J. Chem. Theory and Comp.
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| 2009--- |
專書論文
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Feature Selection Using Single/Multi-Objective Memetic Frameworks |
Zexuan Zhu, Yew-Soon Ong, Jer-Lai Kuo |
Springer
|
| 2008-05 |
期刊論文
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A first-principle analysis on the phase stabilities, chemical bonds and band gaps of wurtzite structure AxZn1−xO alloys (A = Ca, Cd, Mg) |
Xiao-feng Fan, Handong Sun, Zexiang Shen, Jer-Lai Kuo*, Y.M. Lu |
JOURNAL OF PHYSICS-CONDENSED MATTER
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| 2008-03 |
期刊論文
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Raman spectroscopy of epitaxial graphene on a SiC substrate |
Z. H. Ni, W. Chen, X. F. Fan, Jer-Lai Kuo, T. Yu*, A. T. S. Wee, Z. X. Shen* |
PHYSICAL REVIEW B
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| 2008-02 |
期刊論文
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On the effects of basis-set in studying the hydration and dissociation of HF in cubic HF(H2O)7 clusters |
Zhizhong Xie, Yew-Soon Ong, Jer-Lai Kuo* |
CHEMICAL PHYSICS LETTERS
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| 2008-02 |
期刊論文
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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* |
CHEMISTRY-A EUROPEAN JOURNAL
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| 2008-02 |
期刊論文
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Theoretical Study of the Structural and Electronic Properties of SimGen and SimGen- (s = m + n ≤ 7) Clusters |
Dan Bing, Quoc Chinh Nguyen, Xiao-Feng Fan, Jer-Lai Kuo* |
JOURNAL OF PHYSICAL CHEMISTRY A
|
| 2008--- |
期刊論文
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Comprehensive analysis of the hydrogen bond network morphology and OH stretching vibrations in protonated methanol-water mixed clusters, H+(MeOH)1(H2O)n(n=1-8) |
郭哲來 |
J. Phys. Chem.A
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| 2008--- |
期刊論文
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Infrared photodissociation spectroscopy and density-functional calculations of protonated methanol cluster ions: Solvation structures of an excess proton |
郭哲來 |
J. Chem. Phys.
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| 2008--- |
期刊論文
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Multiscale approach to explore the potential energy surface of water clusters (H2O)nn<=8 |
郭哲來 |
J. Phys. Chem. A
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| 2008--- |
期刊論文
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On the use of Bond Counting Rules in Predicating the Stability of C12B6N6 Fullerene |
郭哲來 |
J. Phys. Chem. C
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| 2008--- |
期刊論文
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Visualization and investigation of Si-C covalent bonding of single carbon nanotube grown on silicon substrate |
郭哲來 |
App. Phys. Lett.
|
| 2007--- |
期刊論文
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A Direct First Principle Study on the Structure and Electronic Properties of BexZn1-xO |
郭哲來 |
App. Phys. Lett.
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| 2007--- |
期刊論文
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Anisotropy of electron-phonon coupling in single wurtzite CdS nanowires |
郭哲來 |
App. Phys. Lett.
|
| 2007--- |
期刊論文
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Compatibility between methanol and water in the three-dimensional cage formation of large-sized protonated methanol-water mixed clusters |
郭哲來 |
J. Chem. Phys.
|
| 2007--- |
期刊論文
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High pressure photoluminescence and Raman investigations of CdSe/ZnS core/shell quantum dots |
郭哲來 |
App. Phys. Lett.
|
| 2007--- |
期刊論文
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Theoretical analysis of the morphological development of the hydrogen bond network in protonated methanol clusters |
郭哲來 |
J. Phys. Chem. A
|
| 2006--- |
期刊論文
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A First Principle Study on the Structure of Ice-VI: Static Distortion, Molecular Geometry, and Proton Ordering |
郭哲來 |
J. Phys. Chem. B
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| 2006--- |
期刊論文
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First Principle Study on the Structure of H+(H2O)6 |
郭哲來 |
J. of Phys: Conf. Ser.
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| 2005--- |
期刊論文
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Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions |
郭哲來 |
Phys. Rev. Lett.
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| 2005--- |
期刊論文
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Nuclear Quantum Effect on the Structure and Energetics of H+(H2O)6: A Diffusion Monte Calro Study |
郭哲來 |
Phys. Chem. Chem. Phys.
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| 2005--- |
期刊論文
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Protonated clathrate cages enclosing neutral water molecules: H+(H2O)21 and H+(H2O)28 |
郭哲來 |
J. Chem. Phys.
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| 2005--- |
期刊論文
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Recent advances in understanding the structures of medium-sized protonated water clusters |
郭哲來 |
Int. Rev. Phys. Chem.
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| 2005--- |
期刊論文
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Structure of protonated water clusters: low-energy structures and finite temperature behavior |
郭哲來 |
J. Chem. Phys.
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| 2005--- |
期刊論文
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The Low-temperature Proton-oredred Phases of Ice Predicted by Ab Initio Methods |
郭哲來 |
Phys. Chem. Chem. Phys.
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| 2005--- |
期刊論文
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The effect of Proton Disorder on the Structure of Ice-Ih: A Theoretical Study |
郭哲來 |
J. Chem. Phys.
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| 2005--- |
期刊論文
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Vibrational predissociation spectra and hydrogen-bond topologies of H+(H2O)9-11 |
郭哲來 |
Phys. Chem. Chem. Phys.
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| 2004--- |
期刊論文
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Dissociation of hydrogen fluoride in HF(H2O)7 |
郭哲來 |
J. Chem. Phys.
|
| 2004--- |
期刊論文
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Structure of ice-VII and ice-VIII: A quantum mechanical study |
郭哲來 |
J. Phys. Chem. B
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| 2003--- |
期刊論文
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Graph Invariants for Periodic Systems: Toward Predicting Physical Properties from the Hydrogen bond Topology of Ice |
郭哲來 |
Phys. Rev. E
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| 2003--- |
期刊論文
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Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology |
郭哲來 |
J. Chem. Phys.
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| 2001--- |
期刊論文
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On the Use of Graph Invariants for Efficiently Generating Hydrogen Bond Topologies and Predicting Physical Properties of Water Clusters and Ice |
郭哲來 |
J. Chem. Phys.
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