Mike Frisch

Email
President of Gaussian, Inc.
Ph.D., Carnegie-Mellon University
Summer graduate research, Sandia National Laboratory
Miller Post-Doctoral Fellowship, University of California

Research Interests

Extension of ab initio methods to condensed phases
Methods for representing electron correlation
Density functional theory
Models for inclusion of solvent effects in quantum chemistry calculations
Theoretical prediction of spectra.

Ireneusz W. Bulik, Giovanni Scalmani, Michael J. Frisch, and Gustavo E. Scuseria, “Noncollinear density functional theory having proper invariance and local torque properties”, Phys. Rev. B 87 (2013) 035117.
Joseph W. May, Jeremy D. Lehner, Michael J. Frisch, and Xiaosong Li, “Transition state search using a guided direct inversion in the iterative subspace method”, J. Chem. Theory Comput. 8 (2012) 5175-5179.
Amy Austin, George A. Petersson, Michael J. Frisch, Frank J. Dobek, Giovanni Scalmani, and Kyle Throssell, “A density functional with spherical atom dispersion terms”, J. Chem. Theory Comput. 8 (2012) 4989-5007.
Giovanni Scalmani, and Michael J. Frisch, “A new approach to noncollinear spin density functional theory beyond the local density approximation”, J. Chem. Theory Comput. 8 (2012) 2193-2196.
Hrant P. Hratchian, Aliaksandr V. Krukau, Priya V. Parandekar, Michael J. Frisch, and Krishnan Raghavachari, “QM:QM embedding using electronic densities within an ONIOM framework. Energies and analytic gradients”, J. Chem. Phys. 135 (2011) 014105.
Todd A. Keith, and Michael J. Frisch, “Subshell fitting of relativistic atomic core electron densities for use in QTAIM analyses of ECP-based wave functions”, J. Phys. Chem. A 115 (2011) 12879-12894.
Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, and Michael J. Frisch, “Self-consistent field and polarizable continuum model: A new strategy of solution for the coupled equations”, J. Chem. Theor. Comput. 7 (2011) 610-617.
Fabio Trani, Giovanni Scalmani, Guishan Zheng, Ivan Carnimeo, Michael J. Frisch, and Vincenzo Barone, “Time-dependent density functional tight binding: New formulation and benchmark of excited states”, J. Chem. Theor. Comput. 7 (2011) 3304-3313.
Artur F. Izmaylov, David Mendive-Tapia, Michael J. Bearpark, Michael A. Robb, and Michael J. Frisch, “Nonequilibrium Fermi Golden Rule for electronic transitions through conical intersections”, J. Chem. Phys. 135 (2011) 234106.
James R. Cheeseman and Michael J. Frisch, “Basis set dependence of vibrational raman and raman optical activity intensities”, J. Chem. Theor. Comput. 7 (2011) 3323-3334.
Wenkel Liang, Sean A. Fischer, Xiaosong Li, and Michael J. Frisch, “Energy-specific linear response TDHF/TDDFT for calculating high-energy excited states”, J. Chem. Theor. Comput. 7 (2011) 3540-3547.
Marco Caricato, Giovanni Scalmani, and Michael J. Frisch, “Brueckner doubles coupled cluster method with the polarizable continuum model of solvation”, J. Chem. Phys. 134 (2011) 244113.
Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar, Ciro A. Guido, Benedetta Mennucci, Giovanni Scalmani, and Michael J. Frisch, “Practical computation of electronic excitation in solution: Vertical excitation model” Chem. Science 2 (2011) 2143-2161.
Marco Caricato, Gary W. Trucks, and Michael J. Frisch, “Projected coupled cluster amplitudes from a different basis set as initial guess”, J. Chem. Theor. Comput. 7 (2011) 909-914.
Marco Caricato, Gary W. Trucks, Michael J. Frisch, and Kenneth B. Wiberg, “Oscillator Strength: How does TDDFT compare to EOM-CCSD?”, J. Chem. Theor. Comput. 7 (2011) 456-466.
Hrant P. Hratchian, and Michael J. Frisch, “Integrating steepest-descent reaction pathways for large molecules”, J. Chem. Phys. 134 (2011) 204103 1-9.
Marco Caricato, Thom Vreven, Gary W. Trucks, and Michael J. Frisch, “Oscillator strengths in ONIOM excited state calculations”, J. Chem. Theor. Comput. 7 (2011) 180-187.
Frédéric Labat, Ilaria Ciofini, Hrant P. Hratchain, Michael J. Frisch, Krishnan Raghavachari, and Carlo Adamo, “Insights into working principles of Ruthenium polypyridyl dye-sensitized solar cells from first principles modeling”, J. Phys. Chem. C 115 (2011) 4297-4306.
Wenkel Liang, Craig T. Chapman, Michael J. Frisch, and Xiaosong Li, “Geometry optimization with multilayer methods using least-squares minimization”, J. Chem. Theor. Comput. 6 (2010) 3352-3357.
Hrant P. Hratchian, Michael J. Frisch, and H. Bernhard Schlegel, “Steepest descent reaction path integration using a first-order predictor-corrector method”, J. Chem. Phys. 133 (2010) 22410.
Marco Caricato, Thom Vreven, Gary W. Trucks, and Michael J. Frisch, “Link atom bond length effect in ONIOM excited state calculations”, J. Chem. Phys. 133 (2010) 054104.
Marco Caricato, Giovanni Scalmani, Gary W. Trucks, and Michael J. Frisch, “Coupled cluster calculations in solution with the polarizable continuum model of solvation”, J. Phys. Chem. Lett. 1 (2010) 2369-2373.
Marco Caricato, Gary W. Trucks, and Michael J. Frisch, “A comparison of three variants of the generalized Davidson algorithm for the partial diagonalization of large non-Hermitian matrices”, J. Chem. Theor. Comput. 6 (2010) 1966-1970.
Filippo Lipparini, Giovanni Scalmani, Benedetta Mennucci, Eric Cances, Marco Caricato, and Michael J. Frisch, “A variational formulation of the polarizable continuum model”, J. Chem. Phys. 133 (2010) 014106.
Marco Caricato, Gary W. Trucks, Michael J. Frisch, and Kenneth B. Wiberg, “Electronic transition energies: A study of the performance of a large range of single reference density functional and wave function methods on valence and Rydberg states compared to experiment”, J. Chem. Theor. Comput. 6 (2010) 370.
Wenkel Liang, Haitao Wang, Jane Hung, Xiaosong Li, and Michael J. Frisch, “Eigenspace update for molecular geometry optimization in nonredunant internal coordinate”, J. Chem. Theor. Comput. 6 (2010) 2034-2039.
Ivan V. Rostov, Roger D. Amos, Rika Kobayashi, Giovanni Scalmani and Michael J. Frisch, “Studies of the ground and excited-state surfaces of the retinal chromophore using CAM-B3LYP”, J. Phys. Chem. B 114 (2010) 5547-5555.
Marco Caricato, Benedetta Mennucci, Giovanni Scalmani, Gary W. Trucks, and Michael J. Frisch, "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.", J. Chem. Phys. 132 (2010) 084102.
Giovanni Scalmani and Michael J. Frisch, “Continuous Surface Charge Polarizable Continuum Models of Solvation: I. General Formalism”, J. Chem. Phys. 132 (2010) 114110.
Cyril A. Peltier, Philippe P. Laine, Giovanni Scalmani, Michael J. .Frisch, Carlo Adamo, and Ilaria Ciofini, “Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study”, J. Mol. Struct. (Theochem) 914 (2009) 94-99.
Artur F. Izmaylov, John C. Tully and Michael J. Frisch, “Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of arabidopsis thaliana”, J. Phys. Chem. A 113 (2009) 12276-12284.
Marco Caricato, G. W. Trucks, and M. J. Frisch, “On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches”, J. Chem. Phys. 131 (2009) 174104-6.
Fernando Clemente, Thom Vreven, and Michael J. Frisch, “Getting the Most out of ONIOM: Guidelines and Pitfalls”, Quantum Biochemistry (Wiley-VCH, 2010).
Frederic Labat, Ilaria Ciofino, Hrant P. Hratchian, Michael J. Frisch, Krishnan Raghavachari, and Carlo Adamo, “First principles modeling of eosin-loaded ZnO films: A step toward the understanding of dye-sensitized solar cell performances”, J. Amer. Chem. Soc. 131 (2009) 14290-8.
Marco Caricato, Thom Vreven, Gary W. Trucks, Michael J. Frisch, and Kenneth B. Wiberg, “Using the ONIOM hybrid method to apply equation of motion CCSD to larger systems: Benchmarking and comparison with time-dependent density functional theory, configuration interaction singles, and time-dependent Hartree-Fock”, J. Chem. Phys. 131 (2009) 134105.
Ericka A. Barnes, George A. Petersson, John A. Montgomery Jr., Michael J. Frisch, and Jan M. L. Martin, “Unrestricted coupled cluster and Brueckner doubles variations of W1 theory”, J. Chem. Theor. Comput. 5 (2009) 2687-2693.
Roberto Gomperts, Michael J. Frisch, and Jean-Pierre Panziera, “Scalability of Gaussian 03 on SGI Altix: The Importance of Data Locality on a CC-NUMA Architecture”, Evolving OpenMP in an Age of Extreme Parallelism (Springer-Verlag Berlin, 2009).
Michael J. Frisch, Giovanni Scalmani, Thom Vreven, and Guishan Zheng, “Analytic second derivatives for semiempirical models based on MNDO”, Mol. Phys. 107 (2009) 881-887.
Guishan Zheng, Marcus Lundberg, Thom Vreven, Michael J. Frisch, and Keiji Morokuma, “Implementation and benchmark tests of the DFTB method and its application in the ONIOM method”, Int. J. Quant. Chem. 109 (2009) 1841-1854.
Marcus Lundberg, Tsutomu Kawatsu, Thom Vreven, Michael J. Frisch, and Keiji Morokuma, “Transition States in a protein Environment-ONIOM QM:MM Modeling of Isopenicillin N Synthesis”, J. Chem. Theor. Comput. 5 (2009) 222-234.
Benedetta Mennucci, Marco Caricato, Francesca Ingrossso, Chiara Cappelli, Roberto Cammi, Jacopo Tomasi, Giovanni Scalmani, and Michael J. Frisch, “How the environment controls absorption and fluorescence spectra of PRODAN: A quantum-mechanical study in homogeneous and heterogeneous media”, J. Phys. Chem. B 112 (2008) 414-423.
Katherine F. Hall, Thom Vreven, Michael J. Frisch, and Michael J. Bearpark, “Three-layer ONIOM studies of the dark state of Rhodopsin: the protonation state of Glu181,” J. Mol. Biol. Soc. 383 (2008) 106-121.
Hrant P. Hratchian, Priya V. Parandekar, Krishnan Raghavachari, Michael J. Frisch, and Thom Vreven, “QM:QM Electronic Embedding Using Mulliken Atomic Charges. Energies and Analytic Gradients in an ONIOM Framework,” J. Chem. Phys. 128 (2008) 034107.
Rui Yang, Alistair P. Rendell, and Michael J. Frisch, “On the use of incomplete LU decomposition as a preconditioning technique for density fitting in electronic structure computations”, Computational Science and Its Applications, ICCSA 2007 (Springer-Verlag, 2007).
Denis Jacquemin, Eric A. Perpete, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, Carlo Adamo, “Fluorescence of 1,8-naphthalimide: A PCM-TD-DFT investigation”, Chem. Phys. Lett. 448 (2007) 3-6.
Katherine F. Hall, Thom Vreven, Michael J. Frisch, Michael J. Bearpark, “Three-layer ONIOM studies of Rhodopsin in the dark state: Shedding light on the protonation state of Glu-181”, Computation in Modern Science and Engineering, Vol. 2 (American Institute of Physics, Melville, New York, 2007).
Marco Caricato, Giovanni Scalmani, Michael J. Frisch, “A Lagrangian Formulation for Continuum Models,” Continuum Solvation Models in Chemical Physics: From Theory to Application ( J. Wiley & Sons, 2007).
Usha Viswanathan, Justin T. Fermann, Leanna K. Toy, Scott M. Auerbach, Thom Vreven, and Michael J. Frisch, “Modeling Proton Jumps in HY Zeolite: Effects of Acid Heterogeneity,” J. Phys. Chem. C 111 (2007) 18341-18347.
Denis Jacquemin, Eric A. Perpete, Xavier Assfeld, Giovanni (Scalmani, Michael J. Frisch and Carlo Adamo, “The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative,” Chem. Phys. Lett. 438 (2007) 208-212.
Denis Jacquemin, Eric A. Perpete, Miroslav Medved’, Giovanni Scalmani, Michael J. Frisch; Rika Kobayashi, and Carlo Adamo, “First hyperpolarizability of polymethineimine with long-range corrected functionals,” J. Chem. Phys. 126 (2007) 191108.
Roberto Improta, Giovanni Scalmani, Michael J. Frisch and Vincenzo Barone, “Toward effective and reliable fluorescence energies in solution by a new State-Specific Polarizable Continuum Model Time Dependent DFT Approach,” J. Chem. Phys. 127 (2007) 074504.
Michael Bearpark, Francois Ogliaro, Thom Vreven, Martial Boggio-Pasqua, Michael J. Frisch, Susan M. Larkin, Marc Morrison, M.A. Robb, “CASSCF calculations for photoinduced processes in large molecules: choosing when to use the RASSCF, ONIOM and MMVB approximations,” J. Photochem. Photobiol. A 190 (2007) 207-227.
Denis Jacquemin, Eric A. Perpète, Giovanni Scalmani, Michael J. Frisch, Rika Kobayashi, and Carlo Adamo, “An Assessment of the Efficiency of Long-Range Corrected Functionals for Some Properties of Large Compounds,” J. Chem. Phys. 126 (2007) 144105.
R. Yang, A. Rendell, M. J. Frisch, “Automatically Generated Coulomb-Fitting Basis Sets: Design and Accuracy for Systems Containing H to Kr,” J. Chem. Phys. 127 (2007) 074102.
Juan E. Peralta and Gustavo E. Scuseria, Michael J. Frisch, “Noncollinear Magnetism in Density Functional Calculations,” Phys. Rev. B 75 (2007) 125119.
Roberto Improta, Vincenzo Barone, Giovanni Scalmani, and Michael J. Frisch, “A state -specific PCM TD-DFT method for equilibrium and non-equilibrium excited state calculations in solution,” J. Chem. Phys. 125 (2006) 054103.
George A. Petersson, David K. Malick, Michael J. Frisch and Matthew Braunstein, “The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit,” J. Chem. Phys. 125 (2006) 044107.
Thomas Gustavsson, Akos Banyasz, Elodie Lazzarotto, Dimitra Markovitsi, Giovanni Scalmani, Michael J. Frisch, Vincenzo Barone, and Roberto Improta, “Singlet Excited State- Behavior of Uracil and Thymine in Aqueous Solution: A Combined Experimental and Computational Study of 11 Uracil Derivatives,” J. Amer. Chem. Soc. 128 (2006) 607-619.
Denis Jacquemin and Eric A. Perpète, Giovanni Scalmani and M. J. Frisch, Xavier Assfeld, Ilaria Ciofini and Carlo Adamo, “Time-dependent density functional theory of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins,”J. Chem. Phys. 125 (2006) 164324.
Wei Deng, Thom Vreven, Michael J. Frisch and Kenneth B. Wiberg, “Application of the ONIOM method to enantioselective Deprotonation in the presence of Spartein,” J. Mol. Struct. (Theochem) 775 (2006) 93-99.
A. F. Izmaylov, G. Scuseria, and M. J. Frisch, “Efficient evaluation of short-range Hartree-Fock exchange in large molecules and periodic systems,”J. Chem. Phys. 125 (2006) 104103.
Roberto Improta, Vincenzo Barone, Giovanni Scalmani, Michael J. Frisch, “A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution,” J. Chem. Phys. 125 (2006) 054103.
Wei Deng, James R. Cheeseman, and Michael J. Frisch, “Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms in Study of Basis-Set Dependence,” J. Chem. Theor. Comput. 2 (2006) 1028-1037.
George A. Petersson, David K. Malick, Michael J. Frisch and Matthew Braunstein, “The Convergence of CASSCF-CISD Energies to the Complete Basis Set Limit,” J. Chem. Phys. 123 (2006).
Geoffrey P. F. Wood, Leo Radom, George A. Petersson, Ericka C. Barnes, Michael J. Frisch, and John A. Montgomery Jr., “A restricted-open-shell complete-basis-set model chemistry,” J. Chem. Phys. 125 (2006) 094106.
Giovanni Scalmani, Michael J. Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone, “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.” J. Chem. Phys. 124 (2006) 094107.
Thom Vreven, K. Suzie Byun, István Komáromi, Stefan Dapprich, John A. Montgomery Jr., Keiji Morokuma, and Michael J. Frisch, “Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM,” J. Chem. Theor. Comput. 2 (2006) 815-826.
Rajeev Prabhakar, Thom Vreven, Michael J. Frisch, Keiji Morokuma, and Djamaladdin G. Musaev, “Is the Protein Surrounding the Active-Site Critical for Hydrogen Peroxide Reduction by Selenoprotein Glutatione Peroxidase (GPx)? An ONIOM Study,” J. Phys. Chem. B 110 (2006) 13608-13613.
Denis Jacquemin, Eric A. Perpète, Giovanni Scalmani, Michael J. Frisch, Ilaria Ciofini, and Carlo Adamo, “Absorption and Emission Spectra in Gas-phase and Solution Using TD-DFT: Formaldehyde and Benzene as Case Studies,” Chem. Phys. Lett. 421 (2006) 272-276.
Xiaosong Li and Michael J. Frisch, “Energy-Represented Direct Inversion in the Iterative Subspace within a Hybrid Geometry Optimization Method,” J. Chem. Theor. Comput. 2 (2006) 835-839.
S. S. Iyengar, H.B. Schlegel, G. E. Scuseria, J. M. Millam and M. J. Frisch, “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 (2004) 11542 ], J. Chem. Phys. 123 (2005) 027101.
S. M. Wilson, K. B. Wiberg, J. R. Cheeseman, M. J. Frisch, and P. H. Vaccaro, “The Nonresonant Optical Activity of Isolated Organic Molecules,” J. Phys. Chem. A 109 (2005) 11752-11764.
Thom Vreven, Michael J. Frisch, Konstantin N. Kudin, H. Bernhard Schlegel and Keiji Morokuma, “Geometry Optimization with QM/MM Methods II: Explicit Quadratic Coupling,” Mol. Phys. 104 (2006) 701-714.
P. J. Stephens, D. M. McCann, J. R. Cheeseman and M. J. Frisch, “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 17 (2005) S52-S64.
Jun-ya Hasegawa, Koji Takata, Tomoo Miyahara, Saburo Neya, Michael J. Frisch and Hiroshi Nakatsuji, “Excited States of Porphyrin Isomers and Porphycene Derivatives: A SAC-CI Study,” J. Phys. Chem. A 109 (2005) 3187-3200.
Xiaosong Li, John C. Tully, H. Bernhard Schlegel and Michael J. Frisch, “Ab Initio Ehrenfest Dynamics,” J. Chem. Phys. 123 (2005).
Justin T. Fermann, Teresa Moniz, Oliver Kiowski, Timothy J. McIntire, Scott M. Auerbach, Thom Vreven and Michael J. Frisch, “Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations,” J. Comp. Theor. Chem. 1 (2005) 1232-1239.
George A. Petersson, David K. Malick, Michael J. Frisch and Matthew Braunstein, “The Convergence of Complete Active Space Self-consistent-field Energies to the Complete Basis Set Limit,” J. Chem. Phys. 123 (2005).
S. S. Iyengar and M. J. Frisch, “Effect of Time-Dependent Basis Functions and their Superposition Error on Atom-Centered Density Matrix Propagation (ADMP): Connections to Wavelet Theory of Multiresolution Analysis,” J. Chem. Phys. 121 (2004) 5061-5070.
M. Ishida, K. Toyota, M. Ehara, M. J. Frisch and H. Kakatsuji, “Analytical Energy Gradient of the Symmetry-Adapted-Cluster Configuration-Interaction General-R Method for Singlet to Septet Ground and Excited States,” J. Chem. Phys. 120 (2004) 2593-2605.
P. J. Stephens, D. M. McCann, F. J. Devlin, J. R. Cheeseman and M. J. Frisch, “Determination of the Absolute Configuration of [32](1,4) Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism,” J. Amer. Chem. Soc. 126 (2004) 7514-7521.
K. B. Wiberg, Y. Wang, P. H. Vaccaro, J. R. Cheeseman, G. W. Trucks and M. J. Frisch, “Optical Activity of 1-Butene, Butane and Related Hydrocarbons,” J. Phys. Chem. A 108 (2004) 32-38.
P. J. Stephens, D. M. McCann, E. Butkus, S. Ston?ius, J. R. Cheeseman and M. J. Frisch, “Determination of Absolute Configuration Using Concerted Ab Initio DFT Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]Nonane Diones,” J. Org. Chem. 69 (2004) 1948-1958.
G. Scalmani, V. Barone, K. N. Kudin, C. S. Pomelli, G. E. Scuseria and M. J. Frisch, “Achieving Linear Scaling Computational Cost for the Polarizable Continuum Model of Solvation,” Theor. Chem. Acc. 111 (2004) 90-100.
N. Rega, S. S. Iyengar, G. A. Voth, H. B. Schlegel, T. Vreven and M. J. Frisch, “Hybrid Ab-Initio/Empirical Molecular Dynamics: Combining the ONIOM Scheme with the Atom Centered Density Matrix Propagation (ADMP) Approach,” J. Phys. Chem. B 108 (2004) 4210-4220.
R. Cammi, B. Mennucci, C. Pomelli, C. Cappelli, S. Corni, L. Frediani, G. W. Trucks and M. J. Frisch, “Second-order Møller-Plesset Second Derivatives for the Polarizable Continuum Model: Theoretical Bases and Application to Solvent Effects in Electrophilic Bromination of Ethylene,” Theor. Chem. Acc. 111 (2004) 66-77.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, O. Bortolini and P. Besse, “Determination of absolute configuration using Ab Initio calculation of optical rotation,” Chirality 15 (2003) S57-S64.
M. Klene, M. A. Robb, L. Blancafort, M. J. Frisch, “A New Efficient Approach to the Direct Restricted Active Space Self-Consistent Field Method,” J. Chem. Phys. 119 (2003) 713-728.
X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch and H. B. Schlegel, “ Density matrix search using direct in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations,” J. Chem. Phys. 119 (2003) 7651-7658.
J. E. Peralta, G. E. Scuseria, J. R. Cheeseman and M. J. Frisch, “Basis set dependence of NMR spin-spin couplings in density functional theory calculations: first row and hydrogen atoms,” Chem. Phys. Lett. 375 (2003) 452-458.
K. Ruud, P. J. Stephens, F. J. Devlin, P. R. Taylor, J. R. Cheeseman and M. J. Frisch, “Coupled-cluster calculations of optical rotation,” Chem. Phys. Lett. 373 (2003) 606-614.
K. Toyota, M. Ishida, M. Ehara, M. J. Frisch and H. Nakatsuji, “Singularity-free Analytical Energy Gradients for the SAC/SAC-CI Method: Coupled Perturbed Minimum Orbital-Deformation (CPMOD) Approach,” Chem. Phys. Lett. 367 (2003) 730-736.
G. A. Petersson, S. Zhong, J. A. Montgomery Jr. and M. J. Frisch, “On the Optimization of Gaussian Basis Sets,” J. Chem. Phys. 118 (2003) 1101-1109.
T. Vreven, K. Morokuma, Ö. Farkas, H. B. Schlegel and M. J. Frisch, “Geometry Optimization with QM/MM, ONIOM and Other Combined Methods: I, Microiterations and Constraints,” J. Comp. Chem. 24 (2003) 760-769.
S. S. Iyengar, H. B. Schlegel, G. A. Voth, J. M. Millam, G. E. Scuseria and M. J. Frisch, “Ab Initio molecular dynamics: Propagating the density matrix with Gaussian orbitals. IV. Formal analysis of the deviations from Born-Oppenheimer dynamics,” Israel J. Chem. 42 (2002) 191-202.
F. J. Devlin, P. J. Stephens, C. Österle, K. B. Wiberg, J. R. Cheeseman and M. J. Frisch, “Configurational and conformational analysis of chiral molecules using IR and VCD spectroscopies: spiropentylcarboxylic acid methyl ester and spiropentyl acetate,” J. Org. Chem. 67 (2002) 8090-8096.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch and C. Rosini, “Determination of Absolute Configuration Using Optical Rotation Calculated Using Density Functional Theory,” Org. Lett. 4 (2002) 4595-4598.
H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria and M. J. Frisch, “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals. III. Comparison with Born-Oppenheimer dynamics,” J. Chem. Phys. 117 (2002) 8694-8704.
B. Mennucci, J. Tomasi, R. Cammi, J. R. Cheeseman, M. J. Frisch, F. J. Devlin, S. Gabriel and P. J. Stephens, “Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules,” J. Phys. Chem. A 106 (2002) 6102-6113.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman and M. J. Frisch, “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 14 (2002) 288-296.
A. J. Austin, M. J. Frisch, J. A. Montgomery Jr. and G. A. Petersson, “An Overlap Criterion for Selection of Core Orbitals,” Theor. Chem. Acc. 107 (2002) 180-186.
T. Müller, K. B. Wiberg, P. H. Vaccaro, J. R. Cheeseman and M. J. Frisch, “Cavity Ring Down Polarimetry (CRDP): Theoretical and Experimental Characterization,” J. Opt. Soc. Am. B. 19 (2002) 125-141.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, and M. J. Frisch, “Calculation of Optical Rotation Using Density Functional Theory,” J. Phys. Chem. A 105 (2001) 5356-5371.
S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria and M. J. Frisch, “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,” J. Chem. Phys. 115 (2001) 10291-10302.
H. Bernhard Schlegel, J. M. Millam, A. D. Daniels, S. S. Iyengar, G. E. Scuseria, G. A. Voth and M. J. Frisch, “Ab Initio Molecular Dynamics: Propagating the Density Matrix with Gaussian Orbitals,” J. Chem. Phys. 114 (2001) 9758-9763.
M. Klene, M. A. Robb, M. J. Frisch and P. Celani, “Parallel Implementation of the CI Vector Evaluation in Full CI/CAS-SCF,” J. Chem. Phys. 113 (2000) 5653-5665.
K. B. Wiberg, S. Clifford, W. L. Jorgensen, and M. J. Frisch, “Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from Gas Phase to Solution,” J. Phys. Chem. A 104 (2000) 7625-7628.
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, M. J. Frisch, B. Mennucci and J. Tomasi, “Prediction of Optical Rotation Using Density Functional Theory: 6,8-Dioxabicyclo[3.2.1]Octanes,” Tet. Asymm. 11 (2000) 2443-2448.
C. P. Sosa, G. Scalmani, R. Gomperts and M. J. Frisch, “Ab Initio Quantum Chemistry on a ccNUMA Architecture Using OpenMP. III.” Par. Comput. (Special Issue) 26 (2000) 843-856.
James R. Cheeseman, Michael J. Frisch, Frank J. Devlin, and Philip J. Stephens, “Hartree-Fock and Density Functional Theory Ab Initio Calculation of Optical Rotation Using GIAOs: Basis Set Dependence,” J. Phys. Chem. A 104 (2000) 1039-1046.
J. A. Montgomery Jr., M. J. Frisch, J. W. Ochterski and G. A. Petersson, “A Complete Basis Set Model Chemistry. VII. Use of the Minimum Population Localization Method,” J. Chem. Phys. 112 (2000) 6532-6542.
George A. Petersson and Michael J. Frisch, “A Journey From Generalized Valence Bond Theory to the Full CI Complete Basis Set Limit,” J. Phys. Chem. A 104 (2000) 2183-2190.
J. A. Montgomery Jr., M. J. Frisch, J. W. Ochterski and G. A. Petersson, “A Complete Basis Set Model Chemistry. VI. Use of Density Functional Geometries and Frequencies,” J. Chem. Phys. 110 (1999) 2822-2827.
Stefan Dapprich, István Komáromi, K. Suzie Byun, Keiji Morokuma and Michael J. Frisch, “A New ONIOM Implementation in Gaussian 98: Part I, The Calculation of Energies, Gradients, Vibrational Frequencies and Electric Field Derivatives,” J. Mol. Struct. 461-2 (1999) 1-21.
P. U. Biedermann, J. R. Cheeseman, M. J. Frisch, V. Schurig, I. Gutman and I. Agranat, “Conformational Spaces and Absolute Configurations of Chiral Fluorinated Inhalation Anaesthetics. A Theoretical Study,” J. Org. Chem. 64 (1999) 3878-3884.
Kenneth B. Wiberg, R. Eric Stratmann, Michael J. Frisch, “A Time-Dependent Density Functional Theory Study of the Electronically Excited States of Formaldehyde, Acetaldehyde and Acetone,” Chem. Phys. Lett. 297 (1998) 60-64.
J. A. Montgomery Jr., M. J. Frisch, J. W. Ochterski, G. A. Petersson, K. Raghavachari and V. G. Zakrzewski, Comment on “Assessment of Complete Basis Set Methods for Calculation of Enthalpies of Formation [J. Chem. Phys. 108, (1998) 692],” J. Chem. Phys. 109 (1998) 6505-6506.
G. A. Petersson, David K. Malick, William G. Wilson, Joseph W. Ochterski, J. A. Montgomery Jr., and Michael J. Frisch, “Calibration and Comparison of the Gaussian-2, Complete Basis Set, and Density Functional Methods for Computational Thermochemistry,” J. Chem. Phys. 109 (1998) 10570-10579.
R. Eric Stratmann, Gustavo E. Scuseria and Michael J. Frisch, “An Efficient Implementation of Time-Dependent Density-Functional Theory for the Calculation of Excitation Energies of Large Molecules,” J. Chem. Phys. 109 (1998) 8218-8224.
R. Eric Stratmann, Gustavo E. Scuseria and Michael J. Frisch, “A Density Functional Study of the Infrared Vibrational Spectra of C70,” J. Raman Spec. 29 (1998) 483-487.
C. P. Sosa, J. Ochterski, J. Carpenter and M. J. Frisch, “Ab Initio Quantum Chemistry on the Cray T3E Massively Parallel Supercomputer: II,” J. Comp. Chem. 19 (9) 1053-1063 (1998).
F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, “Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone,” J. Phys. Chem. A 101 (1997) 6322-6333.
F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, “Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory: ?-Pinene,” J. Phys. Chem. A 101 (1997) 9912-9924.
R. Eric Stratmann, John C. Burant, Gustavo E. Scuseria and Michael J. Frisch, “Improving Harmonic Vibrational Frequencies Calculations in Density Functional Theory,” J. Chem. Phys. 106 (1997) 10175-10183.
J. R. Cheeseman, M. J. Frisch, F. J. Devlin, P. J. Stephens and C. S. Ashvar, “Ab Initio Calculation of Atomic Axial Tensors and Vibrational Rotational Strengths Using Density Functional Theory,” Chem. Phys. Lett. 252 (1996) 211-220.
F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, “Prediction of Vibrational Circular Dichroism Spectra Using Density Functional Theory: Camphor and Fenchone,” J. Amer. Chem. Soc. 118 (1996) 6327-6328.
Naoko Yamamoto, Thom Vreven, Michael A. Robb, Michael J. Frisch and H. Bernhard Schlegel, “A Direct Derivative MC-SCF Procedure,” Chem. Phys. Lett. 250 (1996) 373-378.
Matthew C. Strain, Gustavo E. Scuseria and Michael J. Frisch, “Achieving Linear Scaling for the Electronic Quantum Coulomb Problem,” Science 271 (1996) 51-53.
R. Eric Stratmann, Gustavo E. Scuseria and Michael J. Frisch, “Achieving Linear Scaling in Exchange-Correlation Density Functional Quadratures,” Chem. Phys. Lett. 257 (1996) 213-223.
John C. Burant, Gustavo E. Scuseria and Michael J. Frisch, “A Linear Scaling Method for Hartree-Fock Exchange Calculations of Large Molecules,” J. Chem. Phys. 105 (19) 8969-8972 (1996).
P. J. Stephens, F. J. Devlin, C. S. Ashvar, K. L. Bak, P. R. Taylor and M. J. Frisch, “Comparison of Local, Nonlocal, and Hybrid Density Functionals Using Vibrational Absorption and Circular Dichroism Spectroscopy,” Chemical Applications of Density-Functional Theory, ACS Symposium Series 629 (American Chemical Society, Washington, D.C., 1996) 105-113.
John C. Burant, Matthew C. Strain, Gustavo E. Scuseria and Michael J. Frisch, “Kohn-Sham Analytic Energy Second Derivatives With the Gaussian Very Fast Multipole Method (GvFMM),” Chem. Phys. Lett. 258 (1996) 45-52.
James B. Foresman, Todd A. Keith, Kenneth B. Wiberg, John Snoonian and Michael J. Frisch, “Solvent Effects. 5. Influence of Cavity Shape, Truncation of Electrostatics, and Electron Correlation on Ab Initio Reaction Field Calculations,” J. Phys. Chem. 100 (1996) 16098-16104.
P. J. Stephens, C. S. Ashvar, F. J. Devlin, J. R. Cheeseman and M. J. Frisch, “Ab Initio Calculation of Atomic Axial Tensors and Vibrational Rotational Strengths using Density Functional Theory,” Mol. Phys. 89 (1996) 579-594.
James R. Cheeseman, Gary W. Trucks, Todd A. Keith, and Michael J. Frisch, “A Comparison of Models for Calculating Nuclear Magnetic Resonance Shielding Tensors,” J. Chem. Phys. 104 (1996) 5497-5509.
M. J. Frisch, G. W. Trucks, and J. R. Cheeseman, “Systematic Model Chemistries Based on Density Functional Theory: Comparison with Traditional Models and with Experiment,” Recent Developments and Applications of Modern Density Functional Theory, Theoretical and Computational Chemistry, 4 (Elsevier Science B. V., 1996) 679-707.
Chunyang Peng, Philippe Y. Ayala, H. Bernhard Schlegel and Michael J. Frisch, “Using Redundant Internal Coordinates to Optimize Equilibrium Geometries and Transition States,” J. Comp. Chem. 17 (1996) 49-56.
John C. Burant, Matthew C. Strain, Gustavo E. Scuseria and Michael J. Frisch, “Analytic Energy Gradients for the Gaussian Very Fast Multipole Method (GvFMM),” Chem. Phys. Lett. 248 (1996) 43-49.
T. A. Keith and M. J. Frisch, “Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation,” Modeling the Hydrogen Bond, ACS Symposium Series 569, (American Chemical Society, Washington, D.C., 1996) 22-35.
David P. Turner, Gary W. Trucks and Michael J. Frisch, “Ab Initio Quantum Chemistry on a Workstation Cluster,” Parallel Computing in Computational Chemistry, ACS Symposium Series 592, (American Chemical Society, Washington, D.C., 1995) 62-74.
Kenneth B. Wiberg, Todd A. Keith, Michael J. Frisch and Mark Murcko, “Solvent Effects on 1,2-Dihaloethane Gauche/Trans Ratios,” J. Phys. Chem. 99 (22) 9072-9079 (1995).
F. J. Devlin, J. W. Finley, P. J. Stephens and M. J. Frisch, “Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields: A Comparison of Local, NonLocal, and Hybrid Density Functionals,” J. Phys. Chem. 99 (1995) 16883-16902.
Kenneth B. Wiberg, James R. Cheeseman, Joseph W. Ochterski and Michael J. Frisch, “Substituent Effects. 6. Heterosubstituted Allyl Radicals. Comparison with Substituted Allyl Cations and Anions,” J. Amer. Chem. Soc. 117 (1995) 6535-6543.
Ming Wah Wong, Kenneth B. Wiberg and Michael J. Frisch, “Ab Initio Calculation of Molar Volumes: Comparison with Experiment and Use in Solvation Models,” J. Comp. Chem. 16 (1995) 385-394.
K. L. Bak, F. J. Devlin, C. S. Ashvar, P. R. Taylor, M. J. Frisch and P. J. Stephens, “Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals,” J. Phys. Chem. 99 (1995) 14918-14922.
H. Bernhard Schlegel and Michael J. Frisch, “Transformation Between Cartesian and Pure Spherical Harmonic Gaussians,” Int. J. Quant. Chem. 54 (1995) 83-87.
P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski and M. J. Frisch, “Theoretical Calculation of Vibrational Circular Dichroism Spectra,” Faraday Discuss. 99 (1994) 103-119.
P. J. Stephens, F. J. Devlin, C. F. Chabalowski and M. J. Frisch, “Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields,” J. Phys. Chem. 98 (1994) 11623-11627.
Benny G. Johnson and Michael J. Frisch, “An Implementation of Analytic Second Derivatives of the Gradient-Corrected Density Functional Energy,” J. Chem. Phys. 100 (1994) 7429-7442.
Michael J. Frisch, Benny G. Johnson, Peter M. W. Gill, Douglas J. Fox, and Ross H. Nobes, “An Improved Criterion for Evaluating the Efficiency of Two-Electron Integral Algorithms,” Chem. Phys. Lett. 206 (1993) 225-228.
R. R. Papalardo, M. Reguero, M. A. Robb, and M. J. Frisch, “Calculation of Solvatochromic Shifts using MC-SCF Theory: The n-?* Transition of Acetone,” Chem. Phys. Lett. 212 (1993) 12-17.
Benny G. Johnson and Michael J. Frisch, “Analytic Second Derivatives of the Gradient-Corrected Density Functional Energy. Effect of Quadrature Weight Derivatives,” Chem. Phys. Lett. 216 (1993) 133-140.
James B. Foresman, Ming Wah Wong, Kenneth B. Wiberg, and Michael J. Frisch, “Theoretical Investigation of the Rotational Barrier in Allyl and 1,1,3,3-Tetramethylallyl Ions,” J. Amer. Chem. Soc. 115 (1993) 2220-2226.
Peter M. W. Gill, Benny G. Johnson, John A. Pople, and Michael J. Frisch, “An Investigation of the Performance of a Hybrid of Hartree-Fock and Density Functional Theory,” Int. J. Quant. Chem. S26 (1992) 319-331.
Ming Wah Wong, Kenneth B. Wiberg, and Michael J. Frisch, “Solvent Effects. 3. Tautomeric Equilibria of Formamide and 2-Pyridone in the Gas Phase and Solution. An Ab Initio SCRF Study,” J. Amer. Chem. Soc. 114 (1992) 1645-1652.
Ming Wah Wong, Kenneth B. Wiberg, and Michael J. Frisch, “Solvent Effects. 2. Medium Effect on the Structure, Energy, Charge Density, and Vibrational Frequencies of Sulfamic Acid,” J. Amer. Chem. Soc. 114 (1992) 523-529.
Kenneth B. Wiberg, Christopher M. Hadad, Teresa J. LePage, Curt M. Breneman, and Michael J. Frisch, “Analysis of the Effect of Electron Correlation on Charge Density Distributions,” J. Phys. Chem. 96 (1992) 671-679.
Martin Head-Gordon, Gary W. Trucks, and Michael J. Frisch, “A Fifth-Order Method for Two-Electron Integral Derivative Transformation,” Chem. Phys. Lett. 196 (1992) 624-629.
Peter M. W. Gill, Benny G. Johnson, John A. Pople, and Michael J. Frisch, “The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis Sets,” Chem. Phys. Lett. 197 (1992) 499-505.
James B. Foresman, Martin Head-Gordon, John A. Pople, and Michael J. Frisch, “Toward a Systematic Molecular Orbital Theory for Excited States,” J. Phys. Chem. 96 (1992) 135-149.
Michael Frisch, Ioannis N. Ragazos, Michael A. Robb, and H. Bernhard Schlegel, “An Evaluation of Three Direct MC-SCF Procedures,” Chem. Phys. Lett. 189 (1992) 524-528.
Rika Kobayashi, Nicholas C. Handy, Roger D. Amos, Gary W. Trucks, Michael J. Frisch, and John A. Pople, “Gradient Theory Applied to the Brueckner Doubles Method,” J. Chem. Phys. 95 (1991) 6723-6733.
H. Bernhard Schlegel and M.J. Frisch, “Computational Bottlenecks in Molecular Orbital Calculations,” Theoretical and Computational Models for Organic Chemistry, (Kluwer Academic, the Netherlands) NATO-ASI Series C339, 5-33 (1991).
Ming Wah Wong, Kenneth B. Wiberg, and Michael J. Frisch, “Hartree-Fock Second Derivatives and Electric Field Properties in a Solvent Reaction Field: Theory and Application,” J. Chem. Phys. 95 (1991) 8991-8998.
Ming Wah Wong, Michael J. Frisch, and Kenneth B. Wiberg, “Solvent Effects. 1. The Mediation of Electrostatic Effects by Solvents,” J. Amer. Chem. Soc. 113 (1991) 4776-4782).
T. Head-Gordon, M. Head-Gordon, M. J. Frisch, C. L. Brooks III, and J. A. Pople, “A Theoretical Study of Blocked Glycine and Alanine Peptide Analogues,” J. Amer. Chem. Soc. 113 (1991) 5989-5997.
Michael J. Frisch, Martin Head-Gordon, and John A. Pople, “A Direct MP2 Gradient Method,” Chem. Phys. Lett. 166 (1990) 275-280.
Michael J. Frisch, Martin Head-Gordon, and John A. Pople, “Semi-Direct Algorithms for the MP2 Energy and Gradient,” Chem. Phys. Lett. 166 (1990) 281-289).
Michael Frisch, Martin Head-Gordon and John Pople, “Direct analytic SCF Second Derivatives and Electric Field Properties,” J. Chem. Phys. 141 (1990) 189-196.
T. L. Head-Gordon, M. P. Head-Gordon, M. J. Frisch, C. L. Brooks, and J.A. Pople, “A Theoretical Study of Alanine Dipeptide and Analogues,” Int. J. Quant. Chem. S23 (1989) 311-322.
M. Head-Gordon, J. A. Pople, and M. J. Frisch, “Quadratically Convergent Simultaneous Optimization of Wavefunction and Geometry,” Int. J. Quant. Chem. S23 (1989) 291-303.
M. J. Frisch and J. E. Del Bene, “The Electronic Structure and Electrostatics of Nitrous Oxide,” Int. J. Quant. Chem. S23 (1989) 363-370.
J. E. Del Bene and M. J. Frisch, “An Ab Initio Study of the Structures and Stabilities of the Complexes of the Bases N2O, CO2, and CO with the Acids FH, H+, and Li+,” Int. J. Quant. Chem. S23 (1989) 371-380.
M. Head-Gordon, J. A. Pople, and M. J. Frisch, “MP2 Energy Evaluation by Direct Methods,” Chem. Phys. Lett. 153 (1988) 503-506.
Yukio Yamaguchi, Michael Frisch, Jeffrey Gaw, Henry F. Schaefer III, and J. Stephen Binkley, “Analytic Evaluation and Basis Set Dependence of Intensities of Infrared Spectra,” J. Chem. Phys. 84 (1986) 2262-2278.
Y. Yamaguchi, M. J. Frisch, T. J. Lee, H. F. Schaefer III, and J. S. Binkley, “Analytic Evaluation of Infrared Intensities and Polarizabilities by Two-Configuration Self-Consistent Field Wave Functions,” Theo. Chem. Acc. 69 (1986) 337-352.
Mark S. Gordon, David R. Gano, J. Stephen Binkley, and Michael J. Frisch, “The Thermal Decomposition of Silane,”J. Amer. Chem. Soc. 108 (1986) 2191-2195.
Michael J. Frisch, Janet E. Del Bene, J. Stephen Binkley, and Henry F. Schaefer III, “Extensive Theoretical Studies of the Hydrogen-Bonded Complexes (H2O)2, (H2O)2H+, (HF)2, (HF)2H+, F2H-, and (NH3)2,” J. Chem. Phys. 84 (1986) 2279-2289.
D. J. DeFrees, J. S. Binkley, M. J. Frisch, and A. D. McLean, “Is N-Protonated Hydrogen Isocyanide, H2NC+, an Observable Interstellar Species?,” J. Chem. Phys. 85 (1986) 5194-5199.
J. S. Binkley, M. J. Frisch, and H. F. Schaefer, III, “Vibrational Frequencies and Infrared Intensities for Malonaldehyde: A Post-Hartree-Fock Theoretical Study,” Chem. Phys. Lett. 126 (1986) 1-6.
Michael J. Frisch, Yukio Yamaguchi, Jeffrey F. Gaw, Henry F. Schaefer III, and J. Stephen Binkley, “Analytic Raman Intensities From Molecular Electronic Wave Functions,” J. Chem. Phys. 84 (1986) 531-532.
John A. Pople, Brian T. Luke, Michael J. Frisch, and J. Stephen Binkley, “Theoretical Thermochemistry 1: Heats of Formation of Neutral AHn Molecules (A=Li to Cl),” J. Phys. Chem. 89 (1985) 2198-2203.
Michael J. Frisch, Andrew C. Scheiner, Henry F. Schaefer III, and J. Stephen Binkley, “The Malonaldehyde Equilibrium Geometry: A Major Structural Shift Due to the Effects of Electron Correlation,” J. Chem. Phys. 82 (1985) 4194-4198.
Michael J. Frisch, Bowen Liu, J. Stephen Binkley, Henry F. Schaefer III, and William H. Miller, “Further Theoretical Examination of the F+H2 Entrance Channel Barrier,” Chem. Phys. Lett. 114 (1985) 1-5.
Michael J. Frisch, Janet E. Del Bene, and John A. Pople, “A Molecular Orbital Study of the Dimers (AHn)2 Formed From NH3, OH2, FH, PH3, SH2, and ClH,” J. Phys. Chem. 89 (1985) 3664-3669.
Michael J. Frisch, Henry F. Schaefer III, and J. Stephen Binkley, “Theoretical Study of the Structure and Spectroscopic Characteristics of Protonated Carbon Dioxide,” J. Phys. Chem. 89 (1985) 2192-2194.
Janet E. Del Bene, Michael J. Frisch, and John A. Pople, “A Molecular Orbital Study of the Complexes (AHn)2H+ Formed From NH3, OH2, FH, PH3, SH2, and ClH,” J. Phys. Chem. 89 (1985) 3669-3674.
Michael J. Frisch, John A. Pople, and J. Stephen Binkley, “Self-Consistent Molecular Orbital Methods 25: Supplementary Functions for Gaussian Basis Sets,” J. Chem. Phys. 80 (1984) 3265-3269.
Michael J. Frisch, J. Stephen Binkley, and Henry F. Schaefer III, “Ab Init Surfaces,” J. Chem. Phys. 81 (1984) 1882-1893.
John A. Pople, Michael J. Frisch, Brian T. Luke, and J. Stephen Binkley, “A Møller-Plesset Study of the Energies of AHn Molecules (A=Li to F),” Int. J. Quant. Chem. S17 (1983) 307-320.
John A. Pople, Krishnan Raghavachari, Michael J. Frisch, and Paul Schleyer, “A Comprehensive Theoretical Study of Isomers and Rearrangement Barriers of the Even Electron Polyatomic Molecules HmABHn(A,B=C,N,O, and F),” J. Amer. Chem. Soc. 105 (1983) 6389-6398.
Michael J. Frisch, Janet E. Del Bene, and John A. Pople, “Hydrogen Bonds Between First Row Hydrides and Acetylene,” J. Chem. Phys. 78 (1983) 4063-4065.
Michael J. Frisch, John A. Pople, Krishnan Raghavachari, Willam J. Bouma, and Leo Radom, “Unusual Low Energy Isomers for Simple Radical Cations,” J. Chem. Phys. 75 (1983) 323-329.
Janet E. Del Bene, Howard D. Mettee, Michael J. Frisch, Brian T. Luke, and John A. Pople, “Ab Initio Computation of the Enthalpies of Some Gas-Phase Hydration Reactions,” J. Phys. Chem. 87 (1983) 3279-3282.
Janet E. Del Bene, Michael J. Frisch, Krishnan Raghavachari, John A. Pople, and Paul von R. Schleyer, “A Molecular Orbital Study of Some Lithium Ion Complexes,” J. Phys. Chem. 87 (1983) 73-78.
J. S. Binkley and M. J. Frisch, “Ab Initio Determination of Bond Dissociation Energies: The First-row Diatomics CO, N2, NO, O2, and F2,” Int. J. Quant. Chem. S17 (1983) 331-337.
Krishnan Raghavachari, Jayaraman Chandrasekhar, and Michael J. Frisch, “Ab Initio Study of Silylene Insertion into O-H Bonds: Stability of Zwitterionic Intermediates,” J. Amer. Chem. Soc. 104 (1982) 3779-3781.
J. A. Pople, M. J. Frisch, K. Raghavachari, and P. Schleyer, “Structure and Stability of the Acetylene Dication,” J. Comp. Chem. 3 (1982) 468-470.
J. A. Pople, M. J. Frisch, and J. E. Del Bene, “Hydrogen Bonds Between Hydrogen Halides and Unsaturated Hydrocarbons,” Chem. Phys. Lett. 91 (1982) 185-189.
Ronald J. Duchovic, William L. Hase, H. Bernhard Schlegel, Michael J. Frisch, and Krishnan Raghavachari, “Ab Initio Potential Energy Curve for CH Bond Dissociation in Methane,” Chem. Phys. Lett. 89 (1982) 120-125.
J. E. Del Bene, M. J. Frisch, K. Raghavachari, and J. A. Pople, “A Molecular Orbital Study of Some Protonated Bases,” J. Phys. Chem. 86 (1982) 1529-1535.
M. J. Frisch, J. E. Del Bene, K. Raghavachari, and J. A. Pople, “Basis Set Dependence of Correlation Corrections to Protonation Energies,” Chem. Phys. Lett. 83 (1981) 240-242.
Krishnan Raghavachari, Michael J. Frisch, John A. Pople, and Paul von R. Schleyer, “The Ground State Singlet io Calculation of Reaction Energies. III. Basis Set Dependence of Relative Energies on the FH2 and H2CO Potential EnergyPotential Surface for C2H4,” Chem. Phys. Lett. 85 (1982) 145-149.
R. A. Whiteside, R. Krishnan, M. J. Frisch, J. A. Pople, and P. V. Schleyer, “Cyclic C3 Structures,” Chem. Phys. Lett. 80 (1981) 547-551.
J. A. Pople, H. B. Schlegel, R. Krishnan, D. J. DeFrees, J. S. Binkley, M. J. Frisch, R. A. Whiteside, R. F. Hout, and W. J. Hehre, “Molecular Orbital Studies of Vibrational Frequencies,” Int. J. Quant. Chem. S15 (1981) 269-278.
R. Krishnan, M. J. Frisch, J. A. Pople, and P. V. Schleyer, “The Vinylidene-Acetylene Isomerization Barrier,” Chem. Phys. Lett. 79 (1981) 408-411.
R. Krishnan, M. J. Frisch, R. A.Whiteside, P. V. Schleyer and J. A. Pople, “The Structure of CCH+,” J. Chem. Phys. 74 (1981) 4213-4214.
M. J. Frisch, R. Krishnan, and J. A. Pople, “The Lowest Singlet Potential Surface of CH2O,” J. Phys. Chem. 8 (1981)1467-1468.
M. J. Frisch, R. Krishnan, J. A. Pople, and P. Schleyer, “The Stability of Fluorovinylidene and Difluorovinylidene,” Chem. Phys. Lett. 81 (1981) 421-423.
R. Krishnan, M. J. Frisch, and J. A. Pople, “Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory,” J. Chem. Phys.72 (1980) 4244-4245.
M. J. Frisch, R. Krishnan, and J. A. Pople, “A Systematic Study of the Effect of Triple Substitutions to the Electron Correlation Energy of Small Molecules,” Chem. Phys. Lett.75 (1980) 66-68.
T. Onak, J. B. Leach, S. Anderson, M. Frisch, and D. Marynick, “NMR Coupling, Hybrid Orbital Character, and Bond Distances in Boron Hydrides,” J. Magn. Res. 23 (1976) 237-248.

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