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Molecular Simulations Workshop

Following our fruitful 2018 workshop, on November 1, 2019 Otto H. York Department of Chemical and Materials Engineering we held the second workshop on molecular simulations.

The goal of this workshop was to bring together different research groups at NJIT working on molecular and atomistic modeling. The workshop provided a forum for discussion of application of this type of models to problems across various disciplines: chemistry, physics, mechanics, materials science, and chemical engineering. The talks were given by NJIT faculty members, postdoctoral researchers, and students.

If you are interested in participating in the next workshop, please contact the organizer, Prof. Gennady Gor directly via e-mail:

Below is the program and the schedule of the talks. The format is the following: each presentation will be 15-20 minutes, plus 5 additional minutes for discussion.

Workshop Program

  • 9:00-9:10 Prof. Gennady Gor, CME Department, Opening Remarks
  • 9:10-9:40 Invited Speaker: Dr. Andrei Kolesnikov, Institute of Non-Classical Chemistry, Leipzig, Germany and DAAD Visiting Scholar at NJIT, Title: "Density Functional Theory Model for Adsorption and Adsorption-Induced Deformation of Templated Mesoporous Carbons"
  • 9:45-10:05 Prof. Dibakar Datta, MIE Department, Title: "Modeling of Two-Dimensional Materials for Sustainable Energy Storage"
  • 10:05-10:20 Coffee Break
  • 10:20-10:40 Prof. Fatemeh Ahmadpoor, MIE Department, Title: "Mechanics and Physics of two-dimensional Materials"
  • 10:45-11:05 Alina Emelianova, Ph.D. student (adviser: Prof. Gor), CME Department, Title: "Adsorption-Induced Deformation of Faujasite Zeolites: Molecular Simulation Study"
  • 11:10-11:30 Prof. Joshua Young, CME Department, Title: "Density Functional Theory and Molecular Dynamics in Materials Science and Engineering"
  • 11:30-12:30 Lunch Break
  • 12:30-12:50 Max Maximov, Ph.D. student (adviser: Prof. Gor), CME Department, Title: "Pore Size Estimation from Ultrasonic Measurements during Nitrogen Adsorption Experiment"
  • 12:55-1:15 Keven Alkhoury, Ph.D. student (adviser: Prof. Datta), MIE Department, Title: "Modeling of Microwave Heating for Water Desalination"
  • 1:20-1:40 Prof. Farnaz Shakib, Chemistry Department, Title: "Novel Approximate Quantum Dynamics Approaches for Excited-State Dynamics"
  • 1:40-1:55 Discussion Break
  • 1:55-2:15 Mo Li, Ph.D. student (adviser: Prof. Young), CME Department, Title: "Computing Electronic Transport Using Combined Non-Equilibrium Green's Functions and Density Functional Theory"
  • 2:20-2:40 Christopher Dobrzanski, Ph.D. student (adviser: Prof. Gor), CME Department, Title: "Modeling Compressibility of Confined Fluids via Molecular Simulation and Equation of State"

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