Ph.D. in Physical Chemistry, New York University
M.S. in Physical Chemistry, New York University
M.S. in Physics, University of Warsaw, Poland
Margaret Mandziuk
Clinical Professor
Intermolecular Interactions; Hydrogen Bonding
American Chemical Society
American Association for the Advancement of Science
Faculty Member of the Year, NYU Chapter of the National Residence Hall Honorary 2010-2011
"From the trimer, through pentamer, to liquid water". J. Mol. Struct. 1177 (2019) 168-176
"On the tunneling splitting in a cyclic water trimer". Chem. Phys. Lett. 661, 263{268, (2016).
"Hydrogen Delocalization in Cyclic Water Clusters". J. Phys. Chem. A 108, 121{126, (2004).
"Ab Initio Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of Cyclic C6 Hydrocarbons. Benzene Isomers". J. Phys. Chem. A 103, 426{430, (1999), (with Z. Li, D. W. Rogers, F. J. McLa erty, and A. Podosenin).
"Nonlinear Resonance Artifacts in Molecular Dynamics Simulations", J. Comp Phys. 140, 1{29, (1998), (with T. Schlick, R.D. Skeel, K. Srinivas).
"Biomolecular Dynamics at Long Timesteps: Bridging the Timescale Gap between Simulation and Experimentation," Annu. Rev. Biophys. And Biomol. Struct. 26, 179{210, (1997), (with T. Schlick and E. Barth).
"A Separating Framework for Increasing the Timestep in Molecular Dynamics", in Computer Simulation of Biomolecular Systems, Volume 3, W. Van Gunsteren, P.Weiner, T. Wilkinson eds., ESCOM Science Publishers, Leiden, (1996), (with E. Barth, T. Schlick).
"Resonance in Dynamics of Chemical Systems Simulated by the Implicit Midpoint Scheme", Chem. Phys. Lett. 237, 525{535, (1995), (with T. Schlick).
"van der Waals Vibrations and Isomers of 2,3-DimethylnaphtaleneNe: Experiment and Quantum Three-dimensional Calculations", J. Chem. Phys. 103, 4855{4868, (1995), (with T. Droz, S. Leutwyler, Z. Bacic).
"Spectroscopy and Quantum Dynamics of the 1,2-DimethylnaphtaleneAr van der Waals Complex", J. Chem. Phys. 102, 4715{4725, (1995), (with T. Droz, S. Leutwyler, Z. Bacic).
"Three-dimensional Discrete Variable Representation for Accurate van derWaals Vibrational States of Complex Between Atoms and Large Molecules, Including Fullerenes", Faraday Discuss. 97, 265{283, (1994), (with Z. Bacic).
"Intermolecular Vibrations of o-xyleneAr in the S0 and S1 States: Experiment and Quantum Three-dimensional Calculations", J. Chem. Phys. 101, 6412{6422, (1994), (with T. Droz, S. Leutwyler, Z. Bacic).
"Quantum Three-dimensional Calculations of Endohedral Vibrational Levels of Atoms Inside Strongly Non-spherical Fullerenes: NeC70", J. Chem. Phys. 101, 2126{2140, (1994), (with Z. Bacic).
"Resonances in the Photodissociation of HCl in the ArHCl van der Waals Complex: How Prominent Are They?", J. Chem. Phys. 100, 7239-7249, (1994), (with T. Schroeder, R. Schinke, Z. Bacic).
"Intermolecular Vibrations of 2,3-DimethylnaphthaleneAr van der Waals Complex: Experiment and Quantum Three-dimensional Calculations", J. Chem. Phys. 100, 52{62, (1994), (with Z. Bacic, T. Droz, S. Leutwyler).
"van derWaals Vibrational States of Atom-Large Molecule Complexes by a 3D Discrete Variable Representation Method: NaphthaleneAr", J. Chem. Phys. 98, 7165{7178, (1993), (with Z. Bacic).
"He2Cl2 and He3Cl2 van der Waals Clusters: A Quantum Monte Carlo Study", J. Chem. Phys. 97, 64{72, (1992), (with Z. Bacic, J.W. Moskowitz, K.E. Schmidt).
"On the Role of Solvent in Formation and Relaxation of Molecular Exciplex", Advances in Molecular Relaxation and Interaction Processes 23, 45{67, (1982), (with E. Gawenda, I. Deperasinska, J. Prochorow).
Contact Information
Margaret Mandziuk
Clinical Professor margaret.mandziuk@nyu.edu Waverly Building24 Waverly Place, Room 440
New York, NY 10003