Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Harsha Annapureddy

Chemical Physics & Analysis
Post Doctorate RA A
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

PNNL Publications


  • Annapureddy HV, RK Motkuri, PT Nguyen, TB Truong, PK Thallapally, BP McGrail, and LX Dang. 2014. "Computational studies of adsorption in metal organic frameworks and interaction of nanoparticles in condensed phases." Molecular Simulation 40(7-9):571-584.  doi:10.1080/08927022.2013.829224


  • Dang LX, and HV Annapureddy. 2013. "Computational Studies of Water Exchange around Aqueous Li+ with Polarizable Potential Models." Journal of Chemical Physics 139(8):084506.  doi:10.1063/1.4819135
  • Annapureddy HV, and LX Dang. 2013. "Pairing mechanism among ionic liquid ions in aqueous solutions. A molecular dynamics study." Journal of Physical Chemistry B 117(28):8555-8560.  doi:10.1021/jp404839w
  • Dang LX, X Sun, B Ginovska-Pangovska, HV Annapureddy, and TB Truong. 2013. "Understanding ion-ion interactions in bulk and aqueous interfaces using molecular simulations." Faraday Discussions 160(0):151-160.  doi:10.1039/c2fd20093g


  • Dang LX, HV Annapureddy, X Sun, PK Thallapally, and BP McGrail. 2012. "Understanding nanofluid stability through molecular simulation." Chemical Physics Letters 551:115-120.  doi:10.1016/j.cplett.2012.09.025
  • Annapureddy HV, and LX Dang. 2012. "Molecular Mechanism of Specific Ion Interactions Between Alkali Cations and Acetate Anion in Aqueous Solution: A Molecular Dynamics Study." Journal of Physical Chemistry B 116(25):7492-7498.  doi:10.1021/jp301859z
  • Annapureddy HV, and LX Dang. 2012. "Molecular Mechanism of the Adsorption Process of an Iodide Anion into Liquid-Vapor Interfaces of Water-Methanol Mixtures." Journal of Chemical Physics 137(21):Article No. 214705.  doi:10.1063/1.4769293
  • Nguyen PT, VT Nguyen, HV Annapureddy, LX Dang, and DD Do. 2012. "Thermodynamics and Kinetics of Na+/K+-Formate Ion Pairs Association in Polarizable Water: A Molecular Dynamics Study." Chemical Physics Letters 554:90-95.  doi:10.1016/j.cplett.2012.10.049

Fundamental & Computational Sciences

User Facilities

Research Areas


Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed