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Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns

机译：改善水溶液中代谢物的量子化学NMR化学换向预测未知验证

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1. Unblocked statistical-coil tetrapeptides in aqueous solution: Quantum-chemical computation of the carbon-13 NMR chemical shifts [J] . Vila JA., Baldoni HA., Ripoll DR., Journal of Biomolecular NMR . 2003,第2期

机译：水溶液中未受阻的统计线圈四肽：碳13 NMR化学位移的量子化学计算
2. Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State O-17 NMR Chemical Shifts in Various Biologically Relevant Oxygen-Containing Compounds [J] . Rorick Amber, Michael Matthew A., Yang Liu, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2015,第35期

机译：对各种生物相关的含氧化合物中固态O-17 NMR化学位移的相对通用和准确的量子化学预测
3. Accurate prediction of Pt-195-NMR chemical shifts for hydrolysis products of [PtCl6](2-) in acidic and alkaline aqueous solutions by non-relativistic DFT computational protocols [J] . Tsipis Athanassios C., Karapetsas Ioannis N. Journal of Coordination Chemistry . 2015,第21a22期

机译：通过非相对论性DFT计算方案准确预测[PtCl6]（2-）在酸性和碱性水溶液中水解产物的Pt-195-NMR化学位移
4. Quantum Chemical Calculation on 1H NMR Chemical Shifts of PMMA/PVPh Blends [C] . Weigui Fu, Li Chen, Baohui Li, International Conference on Advanced Measurement and Test . 2011

机译：Quantum Chemical Calce in PMMA / PVPH混合物的1H NMR化学换算
5. Development and Testing of a Protocol for Computational Prediction of Proton and Carbon-13 NMR Chemical Shifts, and, Thermochemistry and Reaction Analysis of Benzyne Formation and Trapping [D] . Marell, Daniel Joshua 2013

机译：质子和碳13 NMR化学位移计算预测协议的开发和测试，以及苯炔形成和俘获的热化学和反应分析
6. Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution Toward the Validation of Unknowns [O] . Felix Hoffmann, Da-Wei Li, Daniel Sebastiani, -1

机译：改进的量子化学NMR化学位移预测水溶液中的代谢物以验证未知数
7. Toward Relatively General and Accurate Quantum Chemical Predictions of Solid-State 17O NMR Chemical Shifts in Various Biologically Relevant Oxygen-Containing Compounds [O] . Amber Rorick, Matthew A. Michael, Liu Yang, 2015

机译：朝着各种生物学相关含氧化合物中固态17OnMR化学位移的相对普通和准确的量子化学预测

Improved Quantum Chemical NMR Chemical Shift Prediction of Metabolites in Aqueous Solution toward the Validation of Unknowns

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