Kuo IF - Search Results

1

The high pressure structure and equation of state of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) up to 20 GPa: X-ray diffraction measurements and first principles molecular dynamics simulations.

Stavrou E, Riad Manaa M, Zaug JM, Kuo IF, Pagoria PF, Kalkan B, Crowhurst JC, Armstrong MR. Stavrou E, et al. Among authors: kuo if. J Chem Phys. 2015 Oct 14;143(14):144506. doi: 10.1063/1.4932683. J Chem Phys. 2015. PMID: 26472388

2

Dynamic ionization of water under extreme conditions.

Goncharov AF, Goldman N, Fried LE, Crowhurst JC, Kuo IF, Mundy CJ, Zaug JM. Goncharov AF, et al. Among authors: kuo if. Phys Rev Lett. 2005 Apr 1;94(12):125508. doi: 10.1103/PhysRevLett.94.125508. Epub 2005 Apr 1. Phys Rev Lett. 2005. PMID: 15903935

3

Ultrafast shock initiation of exothermic chemistry in hydrogen peroxide.

Armstrong MR, Zaug JM, Goldman N, Kuo IF, Crowhurst JC, Howard WM, Carter JA, Kashgarian M, Chesser JM, Barbee TW, Bastea S. Armstrong MR, et al. Among authors: kuo if. J Phys Chem A. 2013 Dec 12;117(49):13051-8. doi: 10.1021/jp407595u. Epub 2013 Oct 25. J Phys Chem A. 2013. PMID: 24102452

4

First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105).

Manaa MR, Kuo IF, Fried LE. Manaa MR, et al. Among authors: kuo if. J Chem Phys. 2014 Aug 14;141(6):064702. doi: 10.1063/1.4891933. J Chem Phys. 2014. PMID: 25134585

5

First-principles molecular dynamics simulations of condensed-phase V-type nerve agent reaction pathways and energy barriers.

Gee RH, Kuo IF, Chinn SC, Raber E. Gee RH, et al. Among authors: kuo if. Phys Chem Chem Phys. 2012 Mar 14;14(10):3316-22. doi: 10.1039/c2cp23126c. Epub 2012 Feb 1. Phys Chem Chem Phys. 2012. PMID: 22298156

6

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

Kuo IF, Mundy CJ, McGrath MJ, Siepmann JI. Kuo IF, et al. J Chem Theory Comput. 2006 Sep;2(5):1274-81. doi: 10.1021/ct6001913. J Chem Theory Comput. 2006. PMID: 26626835

7

First-principles approaches to the structure and reactivity of atmospherically relevant aqueous interfaces.

Mundy CJ, Kuo IF. Mundy CJ, et al. Among authors: kuo if. Chem Rev. 2006 Apr;106(4):1282-304. doi: 10.1021/cr040375t. Chem Rev. 2006. PMID: 16608181 No abstract available.

8

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces.

Wick CD, Kuo IF, Mundy CJ, Dang LX. Wick CD, et al. Among authors: kuo if. J Chem Theory Comput. 2007 Nov;3(6):2002-10. doi: 10.1021/ct700098z. J Chem Theory Comput. 2007. PMID: 26636197

9

Bonding in the superionic phase of water.

Goldman N, Fried LE, Kuo IF, Mundy CJ. Goldman N, et al. Among authors: kuo if. Phys Rev Lett. 2005 Jun 3;94(21):217801. doi: 10.1103/PhysRevLett.94.217801. Epub 2005 May 31. Phys Rev Lett. 2005. PMID: 16090349

10

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis.

Stanton CL, Kuo IF, Mundy CJ, Laino T, Houk KN. Stanton CL, et al. Among authors: kuo if. J Phys Chem B. 2007 Nov 1;111(43):12573-81. doi: 10.1021/jp074858n. Epub 2007 Oct 10. J Phys Chem B. 2007. PMID: 17927240 Free PMC article.

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