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Department of Chemistry and Biochemistry
Brigham Young University
Provo, UT 84602

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Physical Chemistry, Theoretical Chemistry

E-Mail Address

randy_shirts@byu.edu

Office Telephone Number

(801) 422-4290

FAX Number

(801) 422-0153

Office Room Number

C312 BNSN

Research Group Room Number

C321 BNSN
Telephone (801)-422-5943 

  
 
 Shirt's group research news

Meet the members the group and get a look at ongoing projects 

Boltzmann 3D homepage

A Resource for users of the Boltzmann 3D molecular motion demonstrator, now availble in Windows, linux, and Mac versions.

What's in this home page?

Educational Background
Current Research Interests
Current BYU Classes
Supplemental Materials
Current Granting Agencies and Grants
Complete Publication List

Educational Background

  • B.S., chemistry, Brigham Young University (1973)
  • A.M., physics, Harvard University (1978)
  • Ph.D., chemical physics, Harvard University (1979) [with Roy G. Gordon]
  • Postdoctoral Fellow, JILA-University of Colorado (1979-81) [with William P. Reinhardt]
  • Visiting Scientist, Physical and Theoretical Chemistry Laboratory, Oxford University (2000) [with Mark Child]

Current Research Interests

link to research description in the department web pages

Current BYU Classes

  • Chemistry 462 - Physical Chemistry (Quantum Mechanics and Spectroscopy) - Fall Semester 2006
  • Chemistry 105 - First Semester General Chemistry - Winter Semester 2007
  • Chemistry 594R - General Seminar - Winter Semester 2007

Supplementary Materials

Grants

research presently supported by internal BYU grants and software royalties

Complete Publication List

  1. Solid + Liquid Phase Equilibria and Solid Compound Formation for
    Hexafluorobenzene + p-Dioxane and + each of Several Related Ethers
     J. Rex Goates, J. Bevan Ott, Joan Reeder and Randall B. Shirts
    J. Chem. Thermodynamics 6, 489-492 (1974)

  2. Solid/Liquid Phase Equilibria and Solid Compound Formation in Mixtures
    of Hexafluorobenzene with Nitrogen Containing Compounds
     J. Bevan Ott, J. Rex Goates, Joan Reeder and Randall B. Shirts
    J. Chem. Soc., Faraday Trans. I 70, 1325-1329 (1974)

  3. Solid/Liquid Phase Equilibria and Solid Compound Formation in Mixtures
    of Phosphorus Oxychloride with a Group IV-A Tetrachloride
     Randall B. Shirts, J. Rex Goates and J. Bevan Ott
    J. Chem. Thermodynamics 6, 493-499 (1974)

  4. Complex Potentials from Elastic Differential Cross Sections
    Randall B. Shirts and Paul Brumer
    Chem. Phys. Letters 45, 300-306 (1977)

  5. Improved Approximate Analytic Charge Distributions for Abrupt p-n
    Junctions
    Randall B. Shirts and Roy G. Gordon
    J. Appl. Phys. 50, 2840 (1979)

  6. Piecewise Analytic Solution of Second Order Linear Boundary Value
    Problems Using Weber Parabolic Cylinder Functions
    Randall B. Shirts, Roy G. Gordon and Sergio Bienstock
    NRCC Proceedings #5, Vol. 1, pp. 61-74
    (Lawrence Berkeley Laboratory,#9501, 1979).

  7. Piecewise Analytic Solution of the Charge Carrier Transport Equation
    for Nondegenerate Semiconductors
    Randall B. Shirts and Roy G. Gordon
    J. Appl. Phys. 51, 4282-4286 (1980)

  8. Formal Integrals for a Nonintegrable Dynamical System:
    Preliminary Report
    Randall B. Shirts and William P. Reinhardt
    Quantum Mechanics in Mathematics, Chemistry and Physics,
    edited by K. E. Gustafson and W. P. Reinhardt
    (Plenum, New York, 1981), pp. 277-287.

  9. Approximate Constants of Motion for Classically Chaotic Vibrational
    Dynamics: Vague Tori, Semiclassical Quantization and Classical
    Intramolecular Energy Flow
    Randall B. Shirts and William P. Reinhardt
    J. Chem. Phys. 77, 5204-5217 (1982)

  10. Classical Resonance Analysis of Conservative Models of Infrared
    Multiphoton Absorption
    Randall B. Shirts and Thomas F. Davis
    J. Phys. Chem., 88, 4665-4671 (1984)

  11. The Enhancement of Intramolecular Vibrational Energy Transfer Through
    Rotational Coupling
    William B. Clodius and Randall B. Shirts
    J. Chem. Phys. 81, 6224-6231 (1984)

  12. Iterative Determination of the Monomer Shift and Dimerization Constant
    in a Self-Associating System
    Jenn-Shing Chen and Randall B. Shirts
    J. Phys. Chem. 89, 1643-1647 (1985)

  13. Field Induced Infrared Absorption in Metal Surface Spectroscopy:
    The Electrochemical Stark Effect
    Carol Korzeniewski, Randall B. Shirts and Stanley Pons
    J. Phys. Chem. 89, 2297-2298 (1985)

  14. Collision Theory and Reaction Dynamics
    Randall B. Shirts
    Gaseous Ion Chemistry and Mass Spectrometry, J. H. Futrell, ed.,
    John Wiley & Sons, New York (1986), pp. 25-57.

  15. NMR Conformation Studies of Rotational Energetics About the C-C Bond
    in Trisubstituted Ethanes of the Types CH2X-CHX2 and CH2X-CHY2
    Jenn-Shing Chen, Randall B. Shirts and Wei-Chuwan Lin
    J. Phys. Chem. 90, 4970-4974 (1986).

  16. Decoupling of the Local Mode Stretching Vibrations of Water Through
    Rotational Excitation. I. Quantum Mechanics
    Randall B. Shirts
    J. Chem. Phys. 85, 4949-4957 (1986)

  17. Rotational Decoupling of Vibrational Modes due to Rotational Excitation:
    Application to a Model of the HDO Stretching Motions
    Randall B. Shirts
    Int. J. Quantum Chem. 31, 119-131 (1987)

  18. Rotational Adiabatic Switching of Asymmetric Top Molecules
     Chris W. Patterson, R. Scott Smith and Randall B. Shirts
    J. Chem. Phys. 85, 7241-7244 (1986).

  19. Intramolecular Energy Transfer in the HNC/HCN Isomerization Reaction:
    Quasiclassical State Specific Isomerization Rates Controlled by
    Localized Potential Features
    R. Scott Smith, Randall B. Shirts and Chris W. Patterson
    J. Chem. Phys. 86, 4452-4460 (1987)

  20. Use of Classical Fourier Amplitudes as Quantum Matrix Elements:
    A Comparison of Morse Oscillator Fourier Coefficients with Quantum
    Matrix Elements
    Randall B. Shirts
    J. Phys. Chem. 91, 2258-2267 (1987)

  21. Identification of Normal Mode Behavior in the Resonance Picture of
    Local Mode Dynamics: Normal Mode Splittings, Stability of Periodic
    Orbits and Energy Transfer Rates for Coupled Morse Oscillators
    Randall B. Shirts
    Chemical Physics 114, 187-199 (1987)

  22. Identification of Intramolecular Energy Transfer Pathways in a
    Reactive Triatomic System
    R. Scott Smith and Randall B. Shirts
    J. Chem. Phys. 89, 2948-2957 (1988)

  23. Reply to Comment on "Decoupling of the Local Mode Stretching
    Vibrations of Water Through Rotational Excitation. I. Quantum Mechanics"
     Randall B. Shirts
    J. Chem. Phys. 88, 7254 (1988)

  24. Theoretical Prediction of Ultrahigh Vibration Excitation Using
    Picosecond IR Pulse Trains: Coherent Absorption of Several Photons
    Each of Different Frequency
    Bridget Gourley Dibble and Randall B. Shirts
    J. Chem. Phys. 94, 3451-3467 (1991)

  25. Semiclassical Quantization of Vibrational Systems Using Fast-Fourier
    Transform Methods: Application to HO Stretches
    Thomas J. Pickett and Randall B. Shirts
    J. Chem. Phys. 94, 6036-6046 (1991)

  26. The Computation of Eigenvalues and Solutions of Mathieu's Differential
    Equation for Noninteger Order
    Randall B. Shirts
    ACM Trans. Math. Software 19, 377-390 (1993)

  27. MTIEU1 and MTIEU2: Two Subroutines to Compute Eigenvalues and
    Solutions to Mathieu's Equation for Noninteger Order
     Randall B. Shirts
    ACM Trans. Math. Software 19, 391-406 (1993)

  28. Semiclassical Quantization of a Nonintegrable System: Pushing the
    Fourier Method into the Chaotic Regime
    Karl Sohlberg and Randall B. Shirts
    J. Chem. Phys. 101, 7763-7778 (1994)

  29. Conformational Sensitivity of Polyether Macrocycles to Electrostatic
    Potential: Partial Atomic Charges, Molecular Mechanics and
    Conformational Prediction
     Randall B. Shirts and Lloyd D. Stolworthy
    J. Incl. Phenom. 20, 297-321 (1995)

  30. BOLTZMANN: A Kinetic Molecular Theory Demonstrator
     Randall B. Shirts and David L. Summers
    Software and Manual for Classroom and Laboratory Demonstration
    (Trinity Software, Campton NH, 1995)

  31. The Symmetry of Approximate Hamiltonians Generated in
    Birkhoff-Gustavson Normal Form
     Karl Sohlberg and Randall B. Shirts
    Phys. Rev. A 54, 416-422 (1996)

  32. ANLIZE: A Molecular Mechanics Force Field Visualization
    Tool and its Application to 18-Crown-6
    Lloyd D. Stolworthy and Randall B. Shirts
    J. of Computer-aided Molecular Design 11, 129-134 (1997)

  33. Anomalous Line Shapes Caused by Charge Transfer in
    Low-Pressure Discharges
     Randall B. Shirts, Hilary P. Parry, and Paul B. Farnsworth
    Spectrochimica Acta B 53, 487-498 (1998)

  34. Modulating Dipoles for Structure-Function Correlations in the Gramicidin A Channel
     Myriam Cotten, Changlin Tian, David D. Busath, Randall B. Shirts and T. A. Cross
    Biochemistry 38, 9185-9197 (1999)

  35. Picosecond to Femtosecond Molecular Dynamics of the Macrocycles
    12-Crown-4 and 15-Crown-5 in Cyclohexane at 25 oC
     Meizhen Xu, Sergio Petrucci, Edward M. Eyring and Randall B. Shirts
    Physical Chemistry Chemical Physics 2, 2297-2300 (2000)

  36. Pixel Conversion: A Simple Way to Extract Coordinates 
    of Points from a Printed Graph
    Christian Aymard and Randall B. Shirts
    J. Chem. Ed. 77 1230-1232 (2000)

  37. Noncontact Dipole Effects on Channel Permeation. V.
    Computed potentials for fluorinated gramicidin
    Dean G. Anderson, Randall B. Shirts, Timothy A. Cross and David D. Busath,
    Biophys. J. 81, 1255-1264 (2001)

  38. Deviations from the Boltzmann distribution in small microcanonical quantum systems:
    Two approximate one-particle distributions
    Randall B. Shirts and Michael R. Shirts
    J. Chem. Phys. 117 5564-5575 (2002)

  39. Periodic boundary condition induced breakdown of the equipartition principle and other kinetic effects of finite samle size in classical hard-sphere molecular dynamics simulation
    Randall B. Shirts, Scott R. Burt and Aaron M. Johnson,
    J. Chem. Phys. 125 164102 (2006),

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