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• W2028707907 abstract "Abstract Car–Parrinello molecular dynamics was used to calculate geometry, power and infrared spectra of crystalline imidazole. The results were compared with the results of ab initio MP2/6-311++G ∗∗ static calculations previously performed for the imidazole dimer. The reconstruction of the ν N–H bandshape obtained by CPMD method was compared with the results of quantum mechanical model of vibrational couplings in hydrogen-bonded dimer and with the experimental data." @default.
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• W2028707907 date "2011-01-01" @default.
• W2028707907 modified "2023-10-11" @default.
• W2028707907 title "Car–Parrinello molecular dynamics simulations of infrared spectra of crystalline imidazole" @default.
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• W2028707907 doi "https://doi.org/10.1016/j.cplett.2010.12.010" @default.
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