McGrail BP - Search Results

1

Computational studies of load-dependent guest dynamics and free energies of inclusion for CO2 in low-density p-tert-butylcalix[4]arene at loadings up to 2:1.

Daschbach JL, Sun X, Chang TM, Thallapally PK, McGrail BP, Dang LX. Daschbach JL, et al. Among authors: mcgrail bp. J Phys Chem A. 2009 Apr 9;113(14):3369-74. doi: 10.1021/jp808490g. J Phys Chem A. 2009. PMID: 19281177

2

Free energies of CO2H2 capture by p-tert-butylcalix[4]arene: a molecular dynamics study.

Daschbach JL, Thallapally PK, Atwood JL, McGrail BP, Dang LX. Daschbach JL, et al. Among authors: mcgrail bp. J Chem Phys. 2007 Sep 14;127(10):104703. doi: 10.1063/1.2768961. J Chem Phys. 2007. PMID: 17867765

3

Grand canonical Monte Carlo studies of CO2 and CH4 adsorption in p-tert-butylcalix[4]arene.

Daschbach JL, Sun X, Thallapally PK, McGrail BP, Dang LX. Daschbach JL, et al. Among authors: mcgrail bp. J Phys Chem B. 2010 May 6;114(17):5764-8. doi: 10.1021/jp9101465. J Phys Chem B. 2010. PMID: 20387868

4

Structure, dynamics and vibrational spectrum of supercritical CO2/H2O mixtures from ab initio molecular dynamics as a function of water cluster formation.

Glezakou VA, Rousseau R, Dang LX, McGrail BP. Glezakou VA, et al. Among authors: mcgrail bp. Phys Chem Chem Phys. 2010 Aug 21;12(31):8759-71. doi: 10.1039/b923306g. Epub 2010 Jun 15. Phys Chem Chem Phys. 2010. PMID: 20552122

5

Computational study of hydrocarbon adsorption in metal-organic framework Ni2(dhtp).

Sun X, Wick CD, Thallapally PK, McGrail BP, Dang LX. Sun X, et al. Among authors: mcgrail bp. J Phys Chem B. 2011 Mar 31;115(12):2842-9. doi: 10.1021/jp1115299. Epub 2011 Mar 8. J Phys Chem B. 2011. PMID: 21384829

6

Sorption of nitrogen oxides in a nonporous crystal.

Thallapally PK, McGrail BP, Atwood JL. Thallapally PK, et al. Among authors: mcgrail bp. Chem Commun (Camb). 2007 Apr 21;(15):1521-3. doi: 10.1039/b617340c. Epub 2007 Feb 5. Chem Commun (Camb). 2007. PMID: 17406694

7

Prussian blue analogues for CO(2) and SO(2) capture and separation applications.

Thallapally PK, Motkuri RK, Fernandez CA, McGrail BP, Behrooz GS. Thallapally PK, et al. Among authors: mcgrail bp. Inorg Chem. 2010 Jun 7;49(11):4909-15. doi: 10.1021/ic902397w. Inorg Chem. 2010. PMID: 20166714

8

Insights into the temperature-dependent "breathing" of a flexible fluorinated metal-organic framework.

Fernandez CA, Thallapally PK, McGrail BP. Fernandez CA, et al. Among authors: mcgrail bp. Chemphyschem. 2012 Oct 8;13(14):3275-81. doi: 10.1002/cphc.201200243. Epub 2012 Jul 12. Chemphyschem. 2012. PMID: 22791542

9

A Combined Experimental and Computational Study on the Stability of Nanofluids Containing Metal Organic Frameworks.

Annapureddy HV, Nune SK, Motkuri RK, McGrail BP, Dang LX. Annapureddy HV, et al. Among authors: mcgrail bp. J Phys Chem B. 2015 Jul 23;119(29):8992-9. doi: 10.1021/jp5079086. Epub 2015 Jan 23. J Phys Chem B. 2015. PMID: 25569021

10

Gas-induced transformation and expansion of a non-porous organic solid.

Thallapally PK, McGrail BP, Dalgarno SJ, Schaef HT, Tian J, Atwood JL. Thallapally PK, et al. Among authors: mcgrail bp. Nat Mater. 2008 Feb;7(2):146-50. doi: 10.1038/nmat2097. Epub 2008 Jan 13. Nat Mater. 2008. PMID: 18193053

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