Michael J. Frisch

Personal Home Page

http://www.gaussian.com/g_people/frisch.htm

Articles in Scholarly Journals [Incomplete List]

  1. How the Environment Controls Absorption and Fluorescence Spectra of PRODAN: A Quantum-Mechanical Study in Homogeneous and Heterogeneous Media
    Journal of Physical Chemistry B, vol. 112, no. 2, pp. 414–423, 2008
  2. QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework
    The Journal of Chemical Physics, vol. 128, no. 3, p. 034107, 2008
  3. Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
    The Journal of Chemical Physics, vol. 126, no. 14, p. 144105, 2007
  4. First hyperpolarizability of polymethineimine with long-range corrected functionals
    The Journal of Chemical Physics, vol. 126, no. 19, p. 191108, 2007
  5. Automatically generated Coulomb fitting basis sets: Design and accuracy for systems containing H to Kr
    The Journal of Chemical Physics, vol. 127, no. 7, p. 074102, 2007
  6. Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach
    The Journal of Chemical Physics, vol. 127, no. 7, p. 074504, 2007
  7. Noncollinear magnetism in density functional calculations
    Physical Review B, vol. 75, no. 12, 2007
  8. Modeling Proton Jumps in HY Zeolite: Effects of Acid Site Heterogeneity
    Journal of Physical Chemistry C, vol. 111, no. 49, pp. 18341–18347, 2007
  9. The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study
    Chemical Physics Letters, vol. 438, no. 4-6, pp. 208–212, 2007
  10. Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation
    Chemical Physics Letters, vol. 448, no. 1-3, pp. 3–6, 2007
  11. CASSCF calculations for photoinduced processes in large molecules: Choosing when to use the RASSCF, ONIOM and MMVB approximations
    Journal of Photochemistry and Photobiology A: Chemistry, vol. 190, no. 2-3, pp. 207–227, 2007
  12. Application of the ONIOM method to enantioselective deprotonation in the presence of spartein
    Journal of Molecular Structure: THEOCHEM, vol. 775, no. 1-3, pp. 93–99, 2006
  13. Absorption and emission spectra in gas-phase and solution using TD-DFT: Formaldehyde and benzene as case studies
    Chemical Physics Letters, vol. 421, no. 1-3, pp. 272–276, 2006
  14. Journal of Chemical Theory and Computation, vol. 2, no. 3, pp. 835–839, 2006
  15. Journal of Chemical Theory and Computation, vol. 2, no. 3, pp. 815–826, 2006
  16. Journal of Chemical Theory and Computation, vol. 2, no. 4, pp. 1028–1037, 2006
  17. Journal of Physical Chemistry B, vol. 110, no. 27, pp. 13608–13613, 2006
  18. Journal of the American Chemical Society, vol. 128, no. 2, pp. 607–619, 2006
  19. Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model
    The Journal of Chemical Physics, vol. 124, no. 9, p. 094107, 2006
  20. The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit
    The Journal of Chemical Physics, vol. 125, no. 4, p. 044107, 2006
  21. A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution
    The Journal of Chemical Physics, vol. 125, no. 5, p. 054103, 2006
  22. A restricted-open-shell complete-basis-set model chemistry
    The Journal of Chemical Physics, vol. 125, no. 9, p. 094106, 2006
  23. Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems
    The Journal of Chemical Physics, vol. 125, no. 10, p. 104103, 2006
  24. Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins
    The Journal of Chemical Physics, vol. 125, no. 16, p. 164324, 2006
  25. Comment on “Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: Convergence toward Born–Oppenheimer trajectories” [J. Chem. Phys. 121, 11542 (2004)]
    The Journal of Chemical Physics, vol. 123, no. 2, p. 027101, 2005
  26. The convergence of complete active space self-consistent-field energies to the complete basis set limit
    The Journal of Chemical Physics, vol. 123, no. 7, p. 074111, 2005
  27. Ab initio Ehrenfest dynamics
    The Journal of Chemical Physics, vol. 123, no. 8, p. 084106, 2005
  28. The Journal of Physical Chemistry A, vol. 109, no. 14, pp. 3187–3200, 2005
  29. The Journal of Physical Chemistry A, vol. 109, no. 51, pp. 11752–11764, 2005
  30. Determination of absolute configurations of chiral molecules using ab initio time-dependent Density Functional Theory calculations of optical rotation: How reliable are absolute configurations obtained for molecules with small rotations?
    Chirality, vol. 17, no. S1, pp. S52–S64, 2005
  31. Second-order M? ?ller?Plesset second derivatives for the polarizable continuum model: theoretical bases and application to solvent effects in electrophilic bromination of ethylene
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 111, no. 2-6, pp. 66–77, 2004
  32. Achieving linear-scaling computational cost for the polarizable continuum model of solvation
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 111, no. 2-6, pp. 90–100, 2004
  33. The Journal of Physical Chemistry A, vol. 108, no. 1, pp. 32–38, 2004
  34. The Journal of Physical Chemistry B, vol. 108, no. 13, pp. 4210–4220, 2004
  35. The Journal of Organic Chemistry, vol. 69, no. 6, pp. 1948–1958, 2004
  36. Journal of the American Chemical Society, vol. 126, no. 24, pp. 7514–7521, 2004
  37. Analytical energy gradient of the symmetry-adapted-cluster configuration-interaction general-R method for singlet to septet ground and excited states
    The Journal of Chemical Physics, vol. 120, no. 6, p. 2593, 2004
  38. Effect of time-dependent basis functions and their superposition error on atom-centered density matrix propagation (ADMP): Connections to wavelet theory of multiresolution analysis
    The Journal of Chemical Physics, vol. 121, no. 11, p. 5061, 2004
  39. On the optimization of Gaussian basis sets
    The Journal of Chemical Physics, vol. 118, no. 3, p. 1101, 2003
  40. A new efficient approach to the direct restricted active space self-consistent field method
    The Journal of Chemical Physics, vol. 119, no. 2, p. 713, 2003
  41. Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations
    The Journal of Chemical Physics, vol. 119, no. 15, p. 7651, 2003
  42. Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints
    Journal of Computational Chemistry, vol. 24, no. 6, pp. 760–769, 2003
  43. Determination of absolute configuration using ab initio calculation of optical rotation
    Chirality, vol. 15, no. S1, pp. S57–S64, 2003
  44. Singularity-free analytical energy gradients for the SAC/SAC-CI method: coupled perturbed minimum orbital-deformation (CPMOD) approach
    Chemical Physics Letters, vol. 367, no. 5-6, pp. 730–736, 2003
  45. Coupled-cluster calculations of optical rotation
    Chemical Physics Letters, vol. 373, no. 5-6, pp. 606–614, 2003
  46. Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms
    Chemical Physics Letters, vol. 375, no. 5-6, pp. 452–458, 2003
  47. Ab initio prediction of optical rotation: Comparison of density functional theory and Hartree-Fock methods for three 2,7,8-trioxabicyclo[3.2.1]octanes
    Chirality, vol. 14, no. 4, pp. 288–296, 2002
  48. An overlap criterion for selection of core orbitals
    Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), vol. 107, no. 3, pp. 180–186, 2002
  49. The Journal of Physical Chemistry A, vol. 106, no. 25, pp. 6102–6113, 2002
  50. The Journal of Organic Chemistry, vol. 67, no. 23, pp. 8090–8096, 2002
  51. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. III. Comparison with Born–Oppenheimer dynamics
    The Journal of Chemical Physics, vol. 117, no. 19, p. 8694, 2002
  52. Organic Letters, vol. 4, no. 26, pp. 4595–4598, 2002
  53. Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. IV. Formal Analysis of the Deviations from Born-Oppenheimer Dynamics
    Israel Journal of Chemistry, vol. 42, no. 2-3, pp. 191–202, 2002
  54. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals
    The Journal of Chemical Physics, vol. 114, no. 22, p. 9758, 2001
  55. Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. II. Generalizations based on mass-weighting, idempotency, energy conservation and choice of initial conditions
    The Journal of Chemical Physics, vol. 115, no. 22, p. 10291, 2001
  56. The Journal of Physical Chemistry A, vol. 105, no. 22, pp. 5356–5371, 2001
  57. The Journal of Physical Chemistry A, vol. 104, no. 32, pp. 7625–7628, 2000
  58. Ab initio quantum chemistry on a ccNUMA architecture using openMP. III
    Parallel Computing, vol. 26, no. 7-8, pp. 843–856, 2000
  59. Prediction of optical rotation using density functional theory: 6,8-dioxabicyclo[3.2.1]octanes
    Tetrahedron: Asymmetry, vol. 11, no. 12, pp. 2443–2448, 2000
  60. The Journal of Physical Chemistry A, vol. 104, no. 11, pp. 2183–2190, 2000
  61. The Journal of Physical Chemistry A, vol. 104, no. 5, pp. 1039–1046, 2000
  62. Parallel implementation of the CI-vector evaluation in full CI/CAS-SCF
    The Journal of Chemical Physics, vol. 113, no. 14, p. 5653, 2000
  63. A complete basis set model chemistry. VII. Use of the minimum population localization method
    The Journal of Chemical Physics, vol. 112, no. 15, p. 6532, 2000
  64. Journal of Organic Chemistry, vol. 64, no. 11, pp. 3878–3884, 1999
  65. A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives
    Journal of Molecular Structure: THEOCHEM, vol. 461-462, no. 1-2, pp. 1–21, 1999
  66. Ab initio quantum chemistry on the Cray T3E massively parallel supercomputer: II
    Journal of Computational Chemistry, vol. 19, no. 9, pp. 1053–1063, 1998
  67. A time-dependent density functional theory study of the electronically excited states of formaldehyde, acetaldehyde and acetone
    Chemical Physics Letters, vol. 297, no. 1-2, pp. 60–64, 1998
  68. Comment on “Assessment of complete basis set methods for calculation of enthalpies of formation” [J. Chem. Phys. 108, 692 (1998)]
    The Journal of Chemical Physics, vol. 109, no. 15, p. 6505, 1998
  69. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
    The Journal of Chemical Physics, vol. 109, no. 19, p. 8218, 1998
  70. Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry
    The Journal of Chemical Physics, vol. 109, no. 24, p. 10570, 1998
  71. Improving harmonic vibrational frequencies calculations in density functional theory
    The Journal of Chemical Physics, vol. 106, no. 24, p. 10175, 1997
  72. The Journal of Physical Chemistry A, vol. 101, no. 35, pp. 6322–6333, 1997
  73. The Journal of Physical Chemistry A, vol. 101, no. 51, pp. 9912–9924, 1997
  74. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
    Molecular Physics, vol. 89, no. 2, pp. 579–594, 1996
  75. A linear scaling method for Hartree–Fock exchange calculations of large molecules
    The Journal of Chemical Physics, vol. 105, no. 19, p. 8969, 1996
  76. Using redundant internal coordinates to optimize equilibrium geometries and transition states
    Journal of Computational Chemistry, vol. 17, no. 1, pp. 49–56, 1996
  77. Analytic energy gradients for the Gaussian very fast multipole method (GvFMM)
    Chemical Physics Letters, vol. 248, no. 1-2, pp. 43–49, 1996
  78. A direct derivative MC-SCF procedure
    Chemical Physics Letters, vol. 250, no. 3-4, pp. 373–378, 1996
  79. Ab initio calculation of atomic axial tensors and vibrational rotational strengths using density functional theory
    Chemical Physics Letters, vol. 252, no. 3-4, pp. 211–220, 1996
  80. Achieving linear scaling in exchange-correlation density functional quadratures
    Chemical Physics Letters, vol. 257, no. 3-4, pp. 213–223, 1996
  81. Kohn-Sham analytic energy second derivatives with the Gaussian very fast multipole method (GvFMM)
    Chemical Physics Letters, vol. 258, no. 1-2, pp. 45–52, 1996
  82. The Journal of Physical Chemistry, vol. 100, no. 40, pp. 16098–16104, 1996
  83. Journal of the American Chemical Society, vol. 117, no. 24, pp. 6535–6543, 1995
  84. Journal of Physical Chemistry, vol. 99, no. 22, pp. 9072–9079, 1995
  85. Journal of Physical Chemistry, vol. 99, no. 41, pp. 14918–14922, 1995
  86. Journal of Physical Chemistry, vol. 99, no. 46, pp. 16883–16902, 1995
  87. Journal of Physical Chemistry, vol. 98, no. 45, pp. 11623–11627, 1994
  88. Theoretical calculation of vibrational circular dichroism spectra
    Faraday Discussions, vol. 99, p. 103, 1994
  89. Journal of the American Chemical Society, vol. 115, no. 6, pp. 2220–2226, 1993
  90. Journal of the American Chemical Society, vol. 114, no. 2, pp. 523–529, 1992
  91. Journal of the American Chemical Society, vol. 114, no. 5, pp. 1645–1652, 1992
  92. Journal of Physical Chemistry, vol. 96, no. 1, pp. 135–149, 1992
  93. Journal of Physical Chemistry, vol. 96, no. 2, pp. 671–679, 1992
  94. Journal of the American Chemical Society, vol. 113, no. 13, pp. 4776–4782, 1991
  95. Journal of the American Chemical Society, vol. 113, no. 16, pp. 5989–5997, 1991
  96. Hartree–Fock second derivatives and electric field properties in a solvent reaction field: Theory and application
    The Journal of Chemical Physics, vol. 95, no. 12, p. 8991, 1991
  97. Gradient theory applied to the Brueckner doubles method
    The Journal of Chemical Physics, vol. 95, no. 9, p. 6723, 1991
  98. Analytic Raman intensities from molecular electronic wave functions
    The Journal of Chemical Physics, vol. 84, no. 1, p. 531, 1986
  99. Analytic evaluation and basis set dependence of intensities of infrared spectra
    The Journal of Chemical Physics, vol. 84, no. 4, p. 2262, 1986
  100. Extensive theoretical studies of the hydrogen-bonded complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, and (NH3)2
    The Journal of Chemical Physics, vol. 84, no. 4, p. 2279, 1986
  101. Is N-protonated hydrogen isocyanide, H2NC+, an observable interstellar species?
    The Journal of Chemical Physics, vol. 85, no. 9, p. 5194, 1986
  102. Erratum: Analytic evaluation and basis set dependence of intensities of infrared spectra [J. Chem. Phys. 84, 2262 (1986)]
    The Journal of Chemical Physics, vol. 85, no. 10, p. 6251, 1986
  103. Journal of the American Chemical Society, vol. 108, no. 9, pp. 2191–2195, 1986
  104. Analytic evaluation of infrared intensities and polarizabilities by two-configuration self-consistent field wave functions
    Theoretica Chimica Acta, vol. 69, no. 4, pp. 337–352, 1986
  105. Journal of Physical Chemistry, vol. 89, no. 11, pp. 2192–2194, 1985
  106. Journal of Physical Chemistry, vol. 89, no. 11, pp. 2198–2203, 1985
  107. Journal of Physical Chemistry, vol. 89, no. 17, pp. 3664–3669, 1985
  108. Journal of Physical Chemistry, vol. 89, no. 17, pp. 3669–3674, 1985
  109. The malonaldehyde equilibrium geometry: A major structural shift due to the effects of electron correlation
    The Journal of Chemical Physics, vol. 82, no. 9, p. 4194, 1985
  110. Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
    The Journal of Chemical Physics, vol. 80, no. 7, p. 3265, 1984
  111. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces
    The Journal of Chemical Physics, vol. 81, no. 4, p. 1882, 1984
  112. Hydrogen bonds between first-row hydrides and acetylene
    The Journal of Chemical Physics, vol. 78, no. 6, p. 4063, 1983
  113. Journal of Physical Chemistry, vol. 87, no. 1, pp. 73–78, 1983
  114. Journal of Physical Chemistry, vol. 87, no. 17, pp. 3279–3282, 1983
  115. Journal of the American Chemical Society, vol. 105, no. 21, pp. 6389–6399, 1983
  116. Journal of the American Chemical Society, vol. 104, no. 13, pp. 3779–3781, 1982
  117. Journal of Physical Chemistry, vol. 86, no. 9, pp. 1529–1535, 1982
  118. Journal of Physical Chemistry, vol. 85, no. 11, pp. 1467–1468, 1981
  119. The structure of CCH+
    The Journal of Chemical Physics, vol. 74, no. 7, p. 4213, 1981
  120. Contribution of triple substitutions to the electron correlation energy in fourth order perturbation theory
    The Journal of Chemical Physics, vol. 72, no. 7, p. 4244, 1980