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Chemical reaction dynamics of PeCB and TCDD decomposition: A tight-binding quantum chemical molecular dynamics study with first-principles parameterizationAi Suzuki; Parasuraman Selvam; Tomonori Kusagaya; Seiichi Takami; Momoji Kubo; Akira Imamura; Akira Miyamoto · 2005
Hydration of Lanthanide Chloride Salts: A Quantum Chemical and Classical Molecular Dynamics Simulation StudyBeuchat, Cesar; Hagberg, Daniel; Spezia, Riccardo; Gagliardi, Laura · The Journal of Physical Chemistry B · 2010
Molecular inclusion of PCB126 by beta-cyclodextrin: a combined molecular dynamics simulation and quantum chemical studyLiu, Peng; Xu, Hao; Zhang, Dongju; Zhan, Jinhua · Journal of Inclusion Phenomena and Macrocyclic Chemistry · 2013
Reaction mechanisms of aqueous monoethanolamine with carbon dioxide: a combined quantum chemical and molecular dynamics studyHwang, Gyeong S.; Stowe, Haley M.; Paek, Eunsu; Manogaran, Dhivya · Phys. Chem. Chem. Phys. · 2015
Adsorption and dissociation of molecular hydrogen on Pt/CeO2 catalyst in the hydrogen spillover process: A quantum chemical molecular dynamics studyFarouq Ahmed; Md. Khorshed Alam; Ryuji Muira; Ai Suzuki; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Akira Miyamoto · 2010
Early stage oxidation of Ni–Cr binary alloy (111), (110) and (100) surfaces: A combined density functional and quantum chemical molecular dynamics studyDas, Nishith Kumar; Shoji, Tetsuo · Corrosion Science · 2013
A combined molecular dynamics simulation and quantum chemical study on the mechanism for activation of the OxyR transcription factor by hydrogen peroxideK??a, Juraj; Brinck, Tore · Organic & Biomolecular Chemistry · 2006
Total synthesis of (.+-.)-isocomenePirrung, Michael C. · Journal of the American Chemical Society · 1979
Decomposition of Malonic AnhydridesPerrin, Charles L.; Flach, Agnes; Manalo, Marlon N. · Journal of the American Chemical Society · 2012
Emissive RNA AlphabetShin, Dongwon; Sinkeldam, Renatus W.; Tor, Yitzhak · Journal of the American Chemical Society · 2011
Total Synthesis of (−)-IsoschizogamineMiura, Yusuke; Hayashi, Noriyuki; Yokoshima, Satoshi; Fukuyama, Tohru · Journal of the American Chemical Society · 2012
A Concise Synthesis of (+)-ArtemisininZhu, Chunyin; Cook, Silas P. · Journal of the American Chemical Society · 2012
Janus Colloidal MatchsticksChaudhary, Kundan; Chen, Qian; Juárez, Jaime J.; Granick, Steve; Lewis, Jennifer A. · Journal of the American Chemical Society · 2012
Trifluoromethylation of α-HaloketonesNovák, Petr; Lishchynskyi, Anton; Grushin, Vladimir V. · Journal of the American Chemical Society · 2012
Spotlights on Recent <i>JACS</i> PublicationsHayashi, Shinji; Okamoto, Takayuki · Journal of the American Chemical Society · 2012