Publisher
Springer Science and Business Media LLC
Subject
Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis
Reference90 articles.
1. Toomsalu E, Koppel IA, Burk P (2013) Critical test of some computational chemistry methods for prediction of gas-phase acidities and basicities. J Chem Theory Comput 9:3947–3958. doi: 10.1021/ct4003916
2. Bagno A, D'Amico F, Saielli G (2007) Computing the H-1 NMR spectrum of a bulk ionic liquid from snapshots of Car-Parrinello molecular dynamics simulations. Chemphysche 8:873–881. doi: 10.1002/cphc.200600725
3. Barone G, Duca D, Silvestri A, Gomez-Paloma L, Riccio R, Bifulco G (2002) Determination of the relative stereochemistry of flexible organic compounds by ab initio methods: conformational analysis and Boltzmann-averaged GIAO C-13 NMR chemical shifts. Chem Eur J 8:3240–3245. doi: 10.1002/1521-3765(20020715)8:143.0.CO;2-G
4. Barone G, Gomez-Paloma L, Duca D, Silvestri A, Riccio R, Bifulco G (2002) Structure validation of natural products by quantum-mechanical GIAO calculations of C-13 NMR chemical shifts. Chem Eur J 8:3233–3239. doi: 10.1002/1521-3765(20020715)8:14<3233::AID-CHEM3233>3.0.CO;2-0
5. Claramunt RM, Lopez C, Garcia MA, Denisov GS, Alkorta I, Elguero J (2003) Protonation and phase effects on the NMR chemical shifts of imidazoles and pyrazoles: experimental results and GIAO calculations. New J Chem 27:734–742. doi: 10.1039/B210251J
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