Browsing by Author "Wheeler, Steven E."
Now showing items 1-7 of 7
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Guan, Yanfei (2018-07-06)Modern computational chemistry has emerged as a powerful tool for understanding functional molecules including catalysts, materials, and pharmaceuticals. Such theoretical studies can inform the rational design of new ...
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Teng, Xiaojing (2016-12-07)It is known that mechanics plays a central role in many biological events. Tissue can remodel and turnover to adapt to new mechanical environment, such as hypertension and exercising. During the remodeling, hydrolysis of ...
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Rivera-Rivera, Luis A. (2012-07-16)In this research the so-called potential morphing method was used to generate reliable interaction potential energy surfaces for weakly bound complexes. The potential morphing method is based on the optimization of modified ...
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Sheu, Hong-Li (2014-09-02)Infrared and Raman spectra of 2,6-difluoropyridine (26DFPy) and 2,3,5,6-tetrafluoropyridine were recorded and vibrational assignments made for their electronic ground states. Theoretical ab initio and density functional ...
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Boopalachandran, Praveenkumar (2012-02-14)The infrared, Raman and ultraviolet spectra of pyridine-d0 and pyridine-d5 were recorded and assigned with a focus on the low-frequency vibrational modes in the S1(n,pi*) electronic excited state. An energy map for the ...
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Voronine, Dmitri V.; Sinyukov, Alexander M.; Hua, Xia; Wang, Kai; Jha, Pankaj K.; Munusamy, Elango; Wheeler, Steven E.; Welch, George; Sokolov, Alexei V.; Scully, Marlan O. (Scientific Reports, 2012)
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Ocola, Esther (2012-02-14)The molecular conformations, potential energy functions and vibrational spectra of several cyclic molecules have been investigated by ab initio and density functional theory calculations and by infrared and Raman spectroscopy. ...