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Experimental and DFT Study on the Complexation of Zn2+ with Valinomycin
By using DFT calculations, the mass probable structure of the zinc-valinomycin complex was determined.
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Understanding atomic-resolved STM images on TiO2(110)-(1x1) surface by DFT calculations
We present a combination of experimental STM images and DFT calculations to understand the atomic scale contrast of features found in high-resolution STM images....
BM - Fyzika pevných látek a magnetismus
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A combined extraction and DFT study on the complexation of K+ with valinomycin
By using DFT calculations, the mast probable structure of the potassium - valinomycin complex was determined.
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Contribution to the protonation of a calix[4]arene: DFT calculated structure of protonated p-tert-butylcalix[4]arenetetrakis(N, N-diethylacetamide)
By using DFT calculations, the most probable structure of the protonated p-tert-butylcalix[4]arenetetrakis(N, N-diethylacetamide)was derived....
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A combined experimental and DFT study on the complexation of H3O+ with beauvericin
By using DFT calculations, the most probable structure of the H3O+ cation with beauvericin was predicted.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
C-H stretching vibrational shift of benzene dimer: Consistency of experiment and calculation
Three low-energy structures of the benzene dimer are investigated by several theoretical procedures (RI-MP2, CCSD(T), RI-DFT-D, DFT/BH&H), covering London dispersion energy. The RI-DFT-D and CCSD(T) calculations ar...
CF - Fyzikální chemie a teoretická chemie
- 2007 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
A combined experimental and DFT study on the complexation of Mg2+ with beauvericin
By using DFT calculations, the most probable structure of the complex of the magnesium cation with beauvericin was predicted.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Complexation of the lithium cation with beauvericin: Experimental and DFT study
By using DFT calculations, the most probable structure of the complexes of the lithium cation with beauvericin were predicted.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
How do vibrations change their composition upon electronic excitation? - EXSY-T2D-IR measurements challenge DFT calculations
The composition of excited state vibrations can be disentangled by projecting ground state vibrations on them using exchange transient two-dimensional IR spectroscopy. The results challenge excited state DFT calculations....
CF - Fyzikální chemie a teoretická chemie
- 2009 •
- C
Rok uplatnění
C - Kapitola v odborné knize
Complexation of the silver with dibenzo-30-crown-10: Extraction and DFT study
By using DFT calculations, the most probable structure of the complex of the silver cation with dibenzo-30-crown-10 was predicted.
CF - Fyzikální chemie a teoretická chemie
- 2012 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
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