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Noroozi, Javad, Smith, William R. (2020) Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations. Journal of Chemical & Engineering Data, 65 (3) 1358-1368 doi:10.1021/acs.jced.9b00927

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Reference TypeJournal (article/letter/editorial)
TitlePrediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations
JournalJournal of Chemical & Engineering Data
AuthorsNoroozi, JavadAuthor
Smith, William R.Author
Year2020 (March 12)Volume65
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jced.9b00927Search in ResearchGate
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Mindat Ref. ID14565551Long-form Identifiermindat:1:5:14565551:0
GUID0
Full ReferenceNoroozi, Javad, Smith, William R. (2020) Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations. Journal of Chemical & Engineering Data, 65 (3) 1358-1368 doi:10.1021/acs.jced.9b00927
Plain TextNoroozi, Javad, Smith, William R. (2020) Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations. Journal of Chemical & Engineering Data, 65 (3) 1358-1368 doi:10.1021/acs.jced.9b00927
In(2020, March) Journal of Chemical & Engineering Data Vol. 65 (3) American Chemical Society (ACS)

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Poturcu, Kader, Demiralay, Ebru Çubuk (2020) Determination of pKa Values for Some Benzimidazole and Imidazole Group Drugs Using the Reversed-Phase Liquid Chromatography Method. Journal of Chemical & Engineering Data, 65 (11) 5617-5626 doi:10.1021/acs.jced.0c00764
Tummanapelli, Anil Kumar, Vasudevan, Sukumaran (2015) Ab Initio Molecular Dynamics Simulations of Amino Acids in Aqueous Solutions: Estimating pKa Values from Metadynamics Sampling. The Journal of Physical Chemistry B, 119 (37). 12249-12255 doi:10.1021/acs.jpcb.5b05211
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Sengupta, Debasis, Mazumder, Sandip, Kuykendall, William, Lowry, Samuel A. (2005) Combined ab initio quantum chemistry and computational fluid dynamics calculations for prediction of gallium nitride growth. Journal of Crystal Growth, 279 (3). 369-382 doi:10.1016/j.jcrysgro.2005.02.036
Young, Jeffrey M., Tietz, Christopher, Panagiotopoulos, Athanassios Z. (2020) Activity Coefficients and Solubility of CaCl2 from Molecular Simulations. Journal of Chemical & Engineering Data, 65 (2) 337-348 doi:10.1021/acs.jced.9b00688
Paulechka, Eugene, Kazakov, Andrei (2019) Critical Evaluation of the Enthalpies of Formation for Fluorinated Compounds Using Experimental Data and High-Level Ab Initio Calculations. Journal of Chemical & Engineering Data, 64 (11) 4863-4874 doi:10.1021/acs.jced.9b00386
VandeVondele, Joost, Rothlisberger, Ursula (2000) Efficient multidimensional free energy calculations for ab initio molecular dynamics using classical bias potentials. The Journal of Chemical Physics, 113 (12). 4863pp. doi:10.1063/1.1289527
Namazian, Mansoor, Heidary, Houman (2003) Ab initio calculations of pKa values of some organic acids in aqueous solution. Journal of Molecular Structure: THEOCHEM, 620. 257-263 doi:10.1016/s0166-1280(02)00640-1
Chen, Shi-Lv, Fang, Wei-Hai (2006) Insights into Photodissociation Dynamics of Propionyl Chloride from ab Initio Calculations and Molecular Dynamics Simulations. The Journal of Physical Chemistry A, 110 (3). 944-950 doi:10.1021/jp0547257
 
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