Original Papers

1. Tomonori Hirano, Naoya Yazawa, Lin Wang, and Akihiro Morita*. "Development of Efficient Computational Analysis of Difference Infrared and Raman Spectroscopies" J. Chem. Phys., 2022, in press.

2. Ryo Murata, Ken-Ichi Inoue, Lin Wang, Shen Ye*, and Akihiro Morita*. "Correction to 'Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra" J. Phys. Chem. B, 2022, 126, 2142.

3. Lin Wang, Ryo Murata, Ken-Ichi Inoue, Shen Ye*, and Akihiro Morita*. "Correction to 'Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy" J. Phys. Chem. B, 2022, 126, 2143.

4. Ryo Murata, Ken-ichi Inoue, Lin Wang, Shen Ye*, and Akihiro Morita*. "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. I Quantitative Spectra" J. Phys. Chem. B, 2021, 125, 9794-9803.

5. Lin Wang, Ryo Murata, Ken-ichi Inoue, Shen Ye*, and Akihiro Morita*. "Dispersion of Complex Refractive Indices for Intense Vibrational Bands. II Implication to Sum Frequency Generation Spectroscopy" J. Phys. Chem. B, 2021, 125, 9804-9810.

6. Tatsuya Ishiyama, Shinya Takagi, Tomonori Hirano, Lin Wang, Akihiro Morita*. "Comment on 'Toward Unraveling the Puzzle of Sum Frequency Generation Spectra at Interface of Aqueous Methanol Solution: Effects of Concentration-Dependent Hyperpolarizability" J. Phys. Chem. C, 2020, 124, 25160-25162.

7. Wataru Mori, Lin Wang*, Yamato Sato, Akihiro Morita*. "Development of Quadrupole Susceptibility Automatic Calculator in Sum Frequency Generation Spectroscopy and Application to Methyl C-H Vibrations" J. Chem. Phys. 2020, 153, 174705.

8. Lin Wang, Wataru Mori, Akihiro Morita*, Masato Kondoh, Masanari Okuno, Taka-aki Ishibashi*. "Quadrupole Contribution of C=O Vibrational Band in Sum Frequency Generation Spectra of Organic Carbonates" J. Phys. Chem. Lett., 2020, 11, 8527-8531 .

9. Ken-ichi Inoue*, Chunji Takada, Lin Wang, Akihiro Morita, Shen Ye*. "In Situ Monitoring of the Unsaturated Phospholipid Monolayer Oxidation in the Ambient Air by HD-SFG Spectroscopy" J. Phys. Chem. B, 2020, 124, 5246-5250.

10. Lin Wang, Satoshi Nihonyanagi*, Ken-ichi Inoue, Kei Nishikawa, Akihiro Morita*, Shen Ye, Tahei Tahara. “Effect of Frequency-Dependent Fresnel Factor on the Vibrational Sum Frequency Generation Spectra for Liquid/Solid Interfaces” J. Phys. Chem. C 2019, 123, 15665-15673.

11. Tomonori Hirano‡, Lin Wang‡, Akihiro Morita*. "Singularity-Free Constraint on Molecular Dynamics beyond Lagrange Multiplier" Mol. Sim. 2018, 44, 965-972. (‡Equal contribution)

12. Lin Wang, Liang Xin, Tatsuya Ishiyama, Qiling Peng, Shen Ye, Akihiro Morita*. “Microscopic Investigation of Ethylene Carbonate Interface: A Molecular Dynamics and Vibrational Spectroscopic Study” Acta Phys. Chim. Sin. 2018, 34, 1124-1135.

13. Yang Han, Nantao Hu, Shuai Liu, Zhongyu Hou, Jiaqiang Liu, Xiaolin Hua, Zhi Yang, Liangming Wei, Lin Wang, Hao Wei*. “Nanocoating covalent organic frameworks on nickel nanowires for greatly enhanced-performance supercapacitors” Nanotechnology, 2017, 28, 33LT01.

14. Lin Wang, Tatsuya Ishiyama, Akihiro Morita*. “Theoretical Investigation of C-H Vibrational Spectroscopy. 2. Unified Assignment Method of IR, Raman and SFG Spectra of Ethanol” J. Phys. Chem. A 2017, 121, 6701-6712.

15. Lin Wang, Tatsuya Ishiyama, Akihiro Morita*. “Theoretical Investigation of C-H Vibrational Spectroscopy. 1. Modeling of Methyl and Methylene Groups of Ethanol with Different Conformers” J. Phys. Chem. A 2017, 121, 6687-6700.

16. Kengo Saito, Qiling Peng, Lin Qiao, Lin Wang, Tatsuya Joutsuka, Tatsuya Ishiyama, Shen Ye*, Akihiro Morita*. “Theoretical and experimental examination of SFG polarization analysis at acetonitrile-water solution surfaces” Phys. Chem. Chem. Phys. 2017, 19, 8941-8961.

17. Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita*. “Surface Structure of Organic Carbonate Liquids Investigated by Molecular Dynamics Simulation and Sum Frequency Generation Spectroscopy” J. Phys. Chem. C 2016, 120, 15185-15197.

18. Shuanzhi Chai, Nantao Hu, Yang Han, Xue Zhang, Zhi Yang, Liangming Wei, Lin Wang*, Hao Wei*. “The microwave-assisted solvothermal synthesis of a novel beta-ketoenamine-linked conjugated microporous polymer for supercapacitors” RSC Adv. 2016, 384, 49425-49428.

19. Shuanzhi Chai, Haohan Liu, Xue Zhang, Yang Han, Nantao Hu, Liangming Wei, Fengsong Cong, Hao Wei*, Lin Wang. “Synthesis of a novel beta-ketoenamine-linked conjugated microporous polymer with N-H functionalized pore surface for carbon dioxide capture” Appl. Surf. Sci. 2016, 384, 539-543.

20. Lin Wang, Kazushi Fujimoto, Noriyuki Yoshii, Susumu Okazaki*. “A molecular dynamics study of the breathing and deforming modes of the spherical ionic SDS and nonionic C12E8 micelles” J. Chem. Phys. 2016, 144, 034903.

21. Hao Wei*, Shuangzhi Chai, Nantao Hu, Zhi Yang*, Liangming Wei*, Lin Wang. “The microwave-assisted solvothermal synthesis of a crystalline two-dimensional covalent organic framework with high CO2 capacity” Chem. Commun. 2015, 52, 12178-12181.

22. Lin Wang, Long Chen, Huai Sun*. “Predicting adsorption of n-perfluorohexane (n-C6F14) on BCR-704 zeolite using the first principle force field method” Fluid Phase Equilib. 2014, 366, 159-164.

23. Fenglei Cao, Yingxin Sun, Lin Wang, Huai Sun*. “Kinetic Effects in Predicting Adsorptions Using GCMC Method-Using CO2 Adsorption on ZIFs as an Example” RSC Adv. 2014, 4, 27571-27581.

24. Lin Wang, Huai Sun*. “Thermal conductivity of silicon and carbon hybrid monolayers: A molecular dynamics study” J. Mol. Model. 2012, 18, 4811-4818.

25. Lin Wang, Huai Sun*. “Prediction of Na+/NH4+ exchange in faujasite zeolite by molecular dynamics simulation and thermodynamic integration method” J. Phys. Chem. C 2013, 117, 14051-14060.

26. Yanlin Miao, Huai Sun*, Lin Wang, Yingxin Sun. “Predicting hydrogen storage performances in porous aromatic frameworks containing carboxylate functional groups with divalent metallic cations” Acta Phys. Chim. Sin. 2012, 28, 547-554.

27. Lin Wang, Yingxin Sun, Huai Sun*. “Incorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage” Faraday Discuss. 2011, 151, 143-156.

28. Lin Wang, Yingxin Sun, Yanlin Miao, Huai Sun*. “Predicting hydrogen adsorption uptake in metal-organic framework (MOF) containing unsaturated coordinate coppers using molecular simulation” Chem. J. Chin. Univ. 2011, 32, 758-764.

29. Jianxing Dai, Ling Wang, Yingxin Sun, Lin Wang, Huai Sun*. “Prediction of thermodynamic, transport and vapor–liquid equilibrium properties of binary mixtures of ethylene glycol and water” Fluid Phase Equilib. 2011, 301, 137-144.

30. Yingxin Sun, Teng Ben, Lin Wang, Shilun Qiu*, Huai Sun*. “Computational Design of Porous Organic Frameworks for High-Capacity Hydrogen Storage by Incorporating Lithium Tetrazolide Moieties” J. Phys. Chem. Lett. 2010, 1, 2753-2756.

International Presentations

1. ○L. Wang, Theoretical Investigation of Dielectric Constant at Monolayer Interfaces by Polarizable Molecular Dynamics Simulation (W1-1vn-02), 日本化学会第102春季年会、アジア国際シンポジウム、オンライン、2022. 3. 23 (Invited)

2. ○K. Inoue, C. Takada, L. Wang, A. Morita, S. Ye, Ozone oxidation of the unsaturated phospholipid monolayer in ambient air revealed by HD-SFG spectroscopy, Pacifichem 2021, Symposium "Advanced Understanding of Soft Interfaces at the Molecular-Scale," Honolulu, Hawaii, USA, Dec. 16-21, 2021.

3. ○L. Wang, A. Morita, Theoretical investigation of sum frequency generation spectroscopy on carbon-based electrode-electrolyte interfaces, Symposium "Advanced Understanding of Soft Interfaces at the Molecular-Scale," Honolulu, Hawaii, USA, Dec. 16-21, 2021

4. ○L. Wang, A. Morita, Microscopic Dielectric Constant and Sum Frequency Generation Spectroscopy of Monolayer Interfaces Evaluated by Molecular Dynamics Simulation, MRM2021, Yokohama, Japan, Dec. 13-17, 2021

5. ○L. Wang, S. Nihonyanagi, K. Inoue, K. Nishikawa, A. Morita, S. Ye, T. Tahara. "Microscopic Structure of Electrode/electrolyte Interface Probed by Molecular Simulation and Sum Frequency Generation Spectroscopy" Materials Research Meeting 2019, Yohohama, Japan, Dec. 10-14, 2019.

6. ○L. Wang, A. Morita. "Molecular Dynamics Simulation and Sum Frequency Generation Study on the Structural Order of Langmuir Monolayers" The 5th International Conference on Molecular Simulation, Jeju, Korea, Nov. 3-6, 2019.

7. L. Wang. “Microscopic Analysis of interface structure: A Combination of molecular simulation and SFG spectroscopy" Huixian International Young Researchers' symposium on Chemistry and Chemical Engineering, Shanghai, China, June. 7-9, 2018 (Invited)

8. ○L. Wang, Q. Peng, S. Ye, A. Morita. "Microscopic Structure of Organic Electrolyte Interface by Molecular Dynamics and Sum Frequency Generation Spectroscopy" 4th International Conference on Molecular Simulation (ICMS2016), Shanghai, China, Oct. 24-26, 2016. (Invited)

9. ○L. Wang, A. Morita. "Computational SFG analysis of organic molecules" 7th SFG Workshop, Tokyo, Japan, Jun. 10-11, 2016. (Invited)

10. ○A. Morita, L. Wang, T. Ishiyama. "Computational SFG analysis of organic liquid surfaces" Pacifichem 2015, Symposium on "Recent Experimental and Theoretical Advances in Studies of Liquid Interfaces", Honolulu, HI, USA, Dec. 15-20, 2015.

11. L. Wang. "Microscopic Structure of Organic Electrolyte Interface by Molecular Dynamics and Sum Frequency Generation Spectroscopy" 5th Campus Asia Symposium, Shanghai, China, Nov. 5-6, 2015.

12. ○A. Morita, T. Ishihara, K. Saito, T. Ishiyama, L. Wang. "Theoretical Analysis on the Methods to Derive Surface Molecular Orientation by Sum Frequency Generation Spectroscopy" 249th ACS National Meeting, Denver, CO, Mar. 22-26, 2015.

Domestic Presentations

1. ○平野 智倫、矢澤 尚也、王 琳、森田 明弘、様々な振動差スペクトルに適用可能な効率的計算手法(2E10)、第16回分子科学討論会、横浜、2022. 9. 19-22

2. ○王 琳、有機分子界面の構造と分光の理論的解明(3B05)、第16回分子科学討論会、横浜、2022. 9. 19-22

3. ○平野 智倫、矢澤 尚也、王 琳、森田 明弘、振動差スペクトル計算の劇的な収束加速 (1L08)、第24回理論化学討論会、金沢、2022. 5. 17-20

4. ○王 琳、村田 凌、井上 賢一、叶 深、森田 明弘、Quantitative determination of Fresnel factor dispersion in the analysis of sum-frequency generation spectroscopy (3B14)、第15回分子科学討論会、札幌、2021. 9. 18-21 .

5. ○細谷 毅、王 琳、森田 明弘、電子共鳴によるキラルSFGのバルク・界面成分の理論解析、分子科学会オンライン討論会、2020. 9. 14-17.

6. 王 琳、Electrode/Electrolyte Interfaces: Observation and Analysis, ESICB電子論検討会、浜松、2019. 12. 23-24. (Invited)

7. 王 琳 "Understanding Interfacial Molecular Structure through Computational Analysis of Sum Frequency Generation Spectroscopy " 化学系学協会東北大会、山形、9. 21-22, 2019. (Invited)

8. ○王 琳、二本柳 聡史、井上 賢一、西川 慶、森田 明弘、叶 深、田原 太平、"Effect of Frequency-dependent Fresnel Factor on the Lineshape of Vibrational Sum Frequency Generation Spectroscopy" (1P051)、第13回分子科学討論会、名古屋、9. 17-20, 2019.

9. ○森 渉、平野 智倫、王 琳、森田 明弘、"和周波発生分光におけるバルク四重極効果の汎用計算プログラムの開発" (3P057)、第13回分子科学討論会、名古屋、9. 17-20, 2019.

10. ○佐藤 大和、平野 智倫、王 琳、叶 深、森田 明弘、"ジメチルスルホキシド溶液/グラフェン電極界面における和周波発生分光と理論解析" (4P055)、第13回分子科学討論会、名古屋、9. 17-20, 2019.

11. ○王 琳、森田 明弘、"Detecting degree of structural order of Langmuir monolayers through molecular simulation analysis of sum frequency generation spectroscopy" (206S) 、第32回分子シミュレーション討論会、つくば、11. 28-30, 2018.

12. ○王 琳、森田 明弘、"Identification of ordered and disordered Langmuir films through computational sum frequency generation spectroscopy" (2B12) 、第12回分子科学討論会、福岡、9. 10-13, 2018.

13. ○森 渉、近藤 正人、奥野 将成、王 琳、石橋 孝章、森田 明弘、"和周波発生分光におけるバルク四重極効果の検討" (3P055)、第12回分子科学討論会、福岡、9. 10-13, 2018.

14. ○Lin Wang, Tatsuya Ishiyama, Akihiro Morita, "Unified assignment method of alkyl C-H vibrational spectra: molecular dynamics study of ethanol" 第31回分子シミュレーション討論会、金沢、11. 29-12. 1, 2016.

15. 王 琳、"Molecular Dynamics and Sum Frequency Generation Spectroscopy Study of Electrode-electrolyte Interface" 次世代ESICBセミナー2017-2、京都、10. 3, 2017. (Invited)

16. ○王 琳、石山 達也、森田 明弘、"Unified Assignment of Alkyl C-H Vibrational Spectra of Ethanol by Molecular Dynamics Simulation" (1E08)、第11回分子科学討論会、仙台、9. 15-18, 2017.

17. ○齋藤 健吾、王 琳、城塚 達也、石山 達也、彭 奇齢、叶 深、森田 明弘、"水/アセトニトリル溶液の界面配向構造解析に関する理論的および実験的研究" (3P070)、第10回分子科学討論会、神戸、9. 13-15, 2016.

18. 王 琳、彭 奇齢、叶 深、○森田 明弘、"MD計算とSFG分光による有機カーボネート表面構造の研究"、第19回理論化学討論会、東京、5. 23-25, 2016.

19. Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita. "Microscopic Structure of Organic Electrolyte Interface by Molecular Dynamics and Sum Frequency Generation Spectroscopy" (209S), 第29回分子シミュレーション討論会、新潟、2015. 11. 30-12. 2.

20. ○Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita, "Collaborative molecular dynamics and SFG study on the interface of organic carbonate liquids" (2B12), 第9回分子科学討論会、東京、9. 16-19, 2015.

21. ○Lin Wang, Akihiro Morita, "Understanding propylene carbonate (PC) interface structure and vibrational spectroscopy using molecule dynamics simulation" (113P), 第28回分子シミュレーション討論会、仙台、11. 12-14, 2014.

22. ○Lin Wang, Qiling Peng, Shen Ye, Akihiro Morita, "Molecular dynamics analysis of organic solvent interface and nonlinear spectroscopy in relation to batteries" (1D06), 第8回分子科学討論会、広島、9. 21-24, 2014.