Guangjun Tian

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In this study, we predict vibronic two-photon absorption (TPA) spectra for 4-nitroaniline in vacuo. The simulations are performed using density functional theory and the approximate second-order coupled-cluster singles and doubles model CC2. Thereby we also demonstrate the possibility of simulations of vibronic TPA spectra with ab initio wavefunction(More)
We performed systematic theoretical studies on small anionic water/deuterated water clusters W/D(-)(N=2-6) at both density functional theory (B3LYP) and wavefunction theory (MP2) levels. The focus of the study is to examine the convergence of calculated infrared (IR) spectra with respect to the increasing number of diffuse functions. It is found that at the(More)
By solving simultaneously the equation for 'uniform binding' [Albery & Knowles (1976) Biochemistry 15, 5631-5640] and the equation for 'differential binding' [Chin (1983) J. Am. Chem. Soc. 105, 6502-6503], I derived the following simple equation for perfect enzymes (with single substrate and single product) under irreversible conditions: K2 = beta(1 +(More)
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