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The Journal of Physical Chemistry. B|February 24, 2006
Molecular dynamics simulation of liquid water: hybrid density functionalsTeodora Todorova, Ari P Seitsonen, Jürg Hutter, et al.
The Journal of Physical Chemistry. B|October 12, 2007
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 catalysisCourtney L Stanton, I-Feng W Kuo, Christopher J Mundy, et al.
Biophysical Journal|June 17, 2010
The mechanical properties of PCNA: implications for the loading and function of a DNA sliding clampJoshua L Adelman, John D Chodera, I-Feng W Kuo, et al.
The Journal of Physical Chemistry. A|December 3, 2020
High-Pressure Equation of State of 1,3,5-triamino-2,4,6-trinitrobenzene: Insights into the Monoclinic Phase Transition, Hydrogen Bonding, and AnharmonicityBrad A Steele, Elissaios Stavrou, Vitali B Prakapenka, et al.
The Journal of Physical Chemistry. B|December 4, 2019
An Isosymmetric High-Pressure Phase Transition in α-Glycylglycine: A Combined Experimental and Theoretical StudySamantha M Clarke, Brad A Steele, Matthew P Kroonblawd, et al.
The Journal of Physical Chemistry. A|February 22, 2021
Predicted Reaction Mechanisms, Product Speciation, Kinetics, and Detonation Properties of the Insensitive Explosive 2,6-Diamino-3,5-dinitropyrazine-1-oxide (LLM-105)Brenden W Hamilton, Brad A Steele, Michael N Sakano, et al.
The Journal of Physical Chemistry. A|January 13, 2006
Simulating fluid-phase equilibria of water from first principlesMatthew J McGrath, J Ilja Siepmann, I-Feng W Kuo, et al.
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 5, 2005
Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditionsMatthew J McGrath, J Ilja Siepmann, I-Feng W Kuo, et al.
Physical Review Letters|May 21, 2005
Dynamic ionization of water under extreme conditionsAlexander F Goncharov, Nir Goldman, Laurence E Fried, et al.
The Journal of Chemical Physics|October 17, 2015
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 simulationsElissaios Stavrou, M Riad Manaa, Joseph M Zaug, et al.
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