Quantum Theory Project
2234 New Physics Bulding #92
Gainesville FL 32611-8435
Phone: (352) 392-1597
Fax: (352) 392-8722
Email:"lastname" qtp ufl edu

Publications

Full text of these articles will in some cases be available only if your institution subscribes to the journals involved.

• K. Runge, M. G. Cory, R. J. Bartlett
  The Calculation of Thermal Rate Constants for Gas Phase Reactions: A Semiclassical Flux-Flux Autocorrelation Function (SCCAF) Approach
  J. Chem. Phys. 114, 5141-5148 (2001)
  Abstract
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• T. M. Henderson, K. Runge, R. J. Bartlett
  Electron Correlation in Artificial Atoms
  Chem. Phys. Letters 337, 138-142 (2001)
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• S. Sekusak, P. Piecuch, R. J. Bartlett, M. G. Cory
  A General Reaction Path Dual-Level Direct Dynamics Calculation of the Hydroxyl Radical with Dimethyl Sulfide
  J. Phys. Chem A 104, 8779-8786 (2000)
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• M. Tobita, S. Hirata, R. J. Bartlett
  A Crystal Orbital Study of Polydiacetylenes
  J. Chem. Phys. 114, 9130-9141 (2001)
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• J. G. Fripiat, I. Flamant, F. E. Harris, J. Delhalle
  Computational Aspects of Polymer Band Structure Calculations by the Fourier Space Restricted Hartree-Fock Method
  Int. J. Quantum Chem. 80, 856-862 (2000)
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• F. E. Harris
  On Kryachko's Formula for the Leaky Aquifer Function
  Int. J. Quantum Chem. 81, 332-334 (2001)
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• I. Flamant, J. G. Fripiat, J. Delhalle, F. E. Harris
  Efficient Electronic Structure Calculations for Systems of One-Dimensional Periodicity with the RHF-LCAO Method Implemented in Fourier Space
  Theoret. Chem. Accounts 104, 350-357 (2000)
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• K. Muralidharan, P. A. Deymier, J. H. Simmons
  A Concurrent Multiscale Finite Difference Time Domain/Molecular Dynamics Method for Bridging an Elastic Continuum to an Atomic System
  SIAM Journal: Multiscale Modeling and Simulation (to be submitted)
  Abstract
• F. E. Harris
  Analytic Quadratic Integration over the Two-Dimensional Brillouin Zone
  J. Phys: Condensed Matter 14, 621-630 (2002)
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• Q.-H. Tang, K. Runge, H.-P. Cheng, F. E. Harris
  Orientation Dependence in C₆₀ Surface-Impact Collisions
  J. Phys. Chem. A 106, 893-896 (2002)
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• I. Grabowski, S. Hirata, S. Ivanov, R. J. Bartlett
  Ab Initio Density Functional Theory: OEP-MBPT(2). A New Orbital-Dependent Correlation Method
  J. Chem. Phys. 116, 4415-4425 (2002)
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• Y.-W. Hsiao, K. Runge, M. G. Cory, R. J. Bartlett
  Direct Molecular Dynamics Using Quantum Chemical Hamiltonians: C₆₀ Impact on a Passive Surface
  J. Phys. Chem. A 105, 7004-7010 (2001)
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• M. de Koning, A. Antonelli, S. Yip
  Single-Simulation Determination of Phase Boundaries: A Dynamic Clausius-Clapeyron Integration Method
  J. Chem. Phys. 115, 11025-11035 (2001)
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• A. Romano, J. Li, S. Yip
  Atomistic Simulation of Matter Under Stress: Crossover from Hard to Soft Materials
  Physica A 304, 11-22 (2002)
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• J. Li, S. Yip
  Atomistic Measures of Materials Strength
  Computer Modelling in Engineering and Sciences 3, 219-??? (2002)
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• J. Li, W. Cai, J. Chang, S. Yip
  Commentary on Atomistic Simulations of Materials Strength and Deformation: Prospects for Mechanistic Insights
  Materials Science for the 21st Century, Society of Materials Science, Japan, 2001, vol. A, p. 220-233
  Abstract
• S. B. Trickey, P. A. Deymier
  Challenges and State Of The Art In Simulation Of Chemo-Mechanical Processes
  "Chemical Mechanical Planarization IV," R.L. Opila, C.Reidsema-Simpson, K.B. Sundaram, and S. Seal, eds. (The Electrochemical Society, Pennington NJ, 2001) pp. 3 - 17.
  Abstract
• S. Subramanian, S. Yip
  Structural Instability of Uniaxially Compressed alpha-Quartz
  Computational Materials Science (in press)
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• K. Muralidharan, P. A. Deymier, J. H. Simmons
  Multiscale Modeling of Wave Propagation: FDTD/MD Hybrid Method
  Proceedings MRS 2002 Spring Symposium W (in press)
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• R. J. Bartlett
  Electron Correlation from Molecules to Materials
  "Electron Correlations and Materials Properties", Gonis, Kioussis, and Ciftan, eds. (Kluwer, in press)
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• F. E. Harris
  Analytical Evaluation of Two-Center STO Electron Repulsion Integrals via Ellipsoidal Expansion
  Int. J. Quantum Chem. (in press)
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• J. Delhalle, J. G. Fripiat, F. E. Harris
  Virtues and Potentialities of the Fourier Transform Method for Electronic Structure Calculations of 1D Periodic Systems at the Hartree-Fock Level and Beyond
  Int. J. Quantum Chem. (in press)
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• F. E. Harris
  Cumulant-Based Approximations to Reduced Density Matrices
  Int. J. Quantum Chem. (in press)
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• F. E. Harris
  Comments on `Ewald Summation Technique for One-Dimensional Charge Distributions'
  Comput. Phys. Commun. (in press)
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• J. Delhalle, J. G. Fripiat, F. E. Harris
  Exchange Contributions in the Electronic Structure of Systems with 1D-Periodicity: Importance and Computation
  Int. J. Quantum Chem. (in press)
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• W. Gautschi, F. E. Harris, N. M. Temme
  Expansions of the Exponential Integral in Incomplete Gamma Functions
  (submitted for publication)
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• C. E. Taylor, M. G. Cory, R. J. Bartlett
  The Transfer Hamiltonian: Parameterization of Semi-Empirical NDDO Hamiltonians Using ab initio Coupled Cluster Theory
  (submitted for publication)
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• F. E. Harris, J. G. Fripiat, J. Delhalle
  Numerical Integration of Exchange Energy in the Two-Dimensional Brillouin Zone
  (submitted for publication)
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• N. Flocke, R. J. Bartlett
  Localized Correlation Treatment Using Natural Bond Orbitals
  J. Chem. Phys. (submitted April 2002)
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• A. Beste, R. J. Bartlett
  The Electronic Structure of SiO₃: A Problematic Example for Coupled Cluster Methods
  Chem. Phys. Letters (submitted March 2002)
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• D. Liao, S. Yip
  Molecular Dynamics of Transition in Quartz: Pseudo-Critical Behavior, Soft Mode, and the Inhomogenous Phase
  (to be submitted)
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• S. Subramanian, D. Liao, S. Yip
  Structural Instability in Uniaxially Compressed alpha-Quartz: An Anisotropic Failure Mechanism
  (to be submitted)
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• J. Li, D. Liao, S. Yip
  Efficient Neighbor List in Atomistic Simulations
  (to be submitted)
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• D.N. Bentz, K.A. Jackson
  The Effect of Stress Fields from a Probe Tip on Step Motion Using Kinetic Monte Carlo J. Crystal Growth (in press)
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• R. Ochoa, M. Arief, J.H. Simmons
  Computer Simulation Studies of Fracture in Vitreous Silica
  (in press)
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• R. Hariadi, S.C. Langford, J.T. Dickinson
  Controlling Nanometer-Scale Crystal Growth on a Model Biomaterial with a Scanning Force Microscope
  Langmuir (Submitted for Publication)
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• H.P. Cheng, N. Barnett, U. Landman
  Structure, Collective Hydrogen Transfer and Formation of Si(OH)4 in SiO2-(H2O)n Clusters
  J. Chem. Phys. 116, 9300-9304 (2002)
  Abstract
• M.H. Du, A. Kolchin, H.P. Cheng
  Water-Silica Interactions: A Combined Quantum-Classical Molecular Dynamic Study of Energetics and Reaction Pathways
  Phys. Rev. Lett. (Submitted for Publication)
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• M.H. Du, H.P. Cheng
  A Transparent Interface Between Classical Molecular Dynamics and the First-Principles Molecular Dynamics
  International Journal of Quantum Chemistry (Submitted for Publication)
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• W. Maw, F. Stevens, S.C. Langford, J.T. Dickinson
  Single Asperity Tribochemical Wear of Silicon Nitride by Atomic Force Microscopy
  J. Appl. Phys. (Submitted for Publication)
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• P.A. Deymier, J. O. Vasseur
  Concurrent multiscale model of an atomic crystal coupled with elastic continua
  Phys. Rev. B. 66, 134106 (1-5) (2002)
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• M.-H. Du, L.-L. Wang, A. Kolchin, H.-P. Cheng
  Water-silica interaction in clusters
  Invited paper at the 11th International Symposium on Small Particles and Inorganic Clusters (ISSPIC), Strasbourg, France, September 9-13, 2002, European Physical Journal D, submitted
• T. Zhu, J. Li, S. Yip, R. J. Bartlett, S. B. Trickey, N. H. de Leeuw
  Deformation and fracture of SiO₂ nanorod
  Invited Paper at the Yangtze Conference on Fluids and Interfaces, Nanjing-Yangtze River, China, October 12-18, 2002, in Molecular Simulation, Taylor and Francis Pub., submitted
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• A.R. Al-Derzi, M.G. Cory, K. Runge, S.B. Trickey
  Encoding First Principles Electronic Structure Information in Pair Potentials for SiO ₂. I. Clusters
  Submitted for publication in Phys. Rev. B.
• N. Flocke, W. Zhu, S.B. Trickey
  Encoding First Principles Electronic Structure Information in Pair Potentials for SiO ₂. II. α-Quartz
  Submitted for publication in Phys. Rev. B.
  
• W. Zhu, C. Taylor, A.R. Al-Derzi, K. Runge, S.B. Trickey
  Encoding First Principles Electronic Structure Information in Pair Potentials for SiO ₂. III. MD Tests of Parameterizations
  Submitted for publication in Phys. Rev. B.
  

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