Encapsulation of Hydrogen Molecules in C50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H2@C50 and 2H2@C50 Complexes von Zeinalinezhad, Alireza, Sahnoun, Riadh

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A theoretical insight in interactions of some chemical compounds as mTOR inhibitors von Arthur, David Ebuka, Akoji, Jibrin Noah, Sahnoun, Riadh, Okafor, Greatman C., Abdullahi, Karimatu Lami, Abdullahi, Samira A., Mgbemena, Charles

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Metal nanoparticles as models of single crystal surfaces and supported catalysts: Density functional study of size effects for CO/Pd(111) von Yudanov, Ilya V., Sahnoun, Riadh, Neyman, Konstantin M., Rösch, Notker

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CO Adsorption on Pd Nanoparticles:  Density Functional and Vibrational Spectroscopy Studies von Yudanov, Ilya V., Sahnoun, Riadh, Neyman, Konstantin M., Rösch, Notker, Hoffmann, Jens, Schauermann, Swetlana, Johánek, Viktor, Unterhalt, Holger, Rupprechter, Günther, Libuda, Jörg, Freund, Hans-Joachim

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Development of a new molecular dynamics method for tribochemical reaction and its application to formation dynamics of MoS2 tribofilm von MORITA, Yusuke, ONODERA, Tasuku, DEL CARPIO, Carlos A, SHIN-YOSHI, Takatoshi, NISHINO, Noriaki, SUZUKI, Atsushi, MIYAMOTO, Akira, SUZUKI, Ai, SAHNOUN, Riadh, KOYAMA, Michihisa, TSUBOI, Hideyuki, HATAKEYAMA, Nozomu, ENDOU, Akira, TAKABA, Hiromitsu, KUBO, Momoji

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Study of Carbon Monoxide Oxidation on CeO2(111) Using Ultra Accelerated Quantum Chemical Molecular Dynamics von Alam, Md. Khorshed, Ahmed, Farouq, Nakamura, Katsuyoshi, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Koyama, Michihisa, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Del Carpio, Carlos A, Kubo, Momoji, Miyamoto, Akira

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A DFT study on the carbamates formation through the absorption of CO2 by AMP von Ismael, Mohamed, Sahnoun, Riadh, Suzuki, Ai, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Shimizu, Shinkichi, Del Carpio, Carlos A., Miyamoto, Akira

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Development of the overpotential simulator for polymer electrolyte fuel cells and application for optimization of cathode structure von Hattori, Tatsuya, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

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Theoretical investigation of 1,1′-bi-2-naphthol isomerization von Sahnoun, Riadh, Koseki, Shiro, Fujimura, Yuichi

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Encapsulation of Hydrogen Molecules in C 50 Fullerene: An ab Initio Study of Structural, Energetic, and Electronic Properties of H 2 @C 50 and 2H 2 @C 50 Complexes von Zeinalinezhad, Alireza, Sahnoun, Riadh

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Density Functional Theoretical Study on Enantiomerization of 2,2‘-Biphenol von Sahnoun, Riadh, Koseki, Shiro, Fujimura, Yuichi

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A theoretical investigation on the abrasive wear prevention mechanism of ZDDP and ZP tribofilms von Onodera, Tasuku, Morita, Yusuke, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Minfray, Clotilde, Martin, Jean-Michel, Miyamoto, Akira

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Efficiency enhancement of dye-sensitized TiO2 solar cell based on ruthenium(II) terpyridyl complex photosensitizer von Sahnoun, Riadh, Govindasamy, Agalya, Miyamoto, Akira

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Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO von Zhu, Zhigang, Chutia, Arunabhiram, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Carpio, Carlos A. Del, Miyamoto, Akira

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An MP2 investigation on the encapsulation of H2 and 2H2 inside C50 fullerene von Zeinalinezhad, Alireza, Sahnoun, Riadh, Nambiar, Vishnu P., Aziz, Madzlan

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Hyperconjugative Electron-Delocalization Mechanism Controlling the Conformational Preference of Fluoroacetaldehyde and Methyl Fluoroacetate von Sahnoun, Riadh, Fujimura, Yuichi, Kabuto, Kuninobu, Takeuchi, Yoshio, Noyori, Ryoji

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Quantum control of molecular chirality: Ab initio molecular orbital study and wave packet analysis of l,l′-binaphthyl von Hoki, Kunihito, Koseki, Shiro, Matsushita, Takeshi, Sahnoun, Riadh, Fujimura, Yuichi

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Development of porous structure simulator for multi-scale simulation of irregular porous catalysts von Koyama, Michihisa, Suzuki, Ai, Sahnoun, Riadh, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Takaba, Hiromitsu, Kubo, Momoji, Del Carpio, Carlos A., Miyamoto, Akira

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Density Functional Study of Metal−Arene Compounds:  Mono(benzene)chromium, Bis(benzene)chromium and Their Cations von Sahnoun, Riadh, Mijoule, Claude

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Development of the reaction time accelerating molecular dynamics method for simulation of chemical reaction von Takaba, Hiromitsu, Hayashi, Shigekazu, Zhong, Huifeng, Malani, Hema, Suzuki, Ai, Sahnoun, Riadh, Koyama, Michihisa, Tsuboi, Hideyuki, Hatakeyama, Nozomu, Endou, Akira, Kubo, Momoji, Del Carrpio, Carlos A., Miyamoto, Akira

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