Method Development in Computational Chemistry
Our group develops theoretical methods and algorithms with a focus on the direct prediction of experimental observables. We use a variety of techniques including traditional quantum chemistry (perturbation theory, configuration interaction and coupled cluster theory), density functional theory and QM/MM methods, applied to gas-phase, solution and extended systems, to address problems in spectroscopy, organic chemistry, biochemistry, and materials science. Our recent work has included UV/Visible, NMR, VCD, ECD, ORD and pre-resonance Raman spectra, as well as dynamical processes involving both ground and electronic excited states. In addition to problems in spectroscopy, our application areas include homogeneous and heterogeneous catalysis and biological photochemistry.
Selected Publications
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 (22) 9758-9763 (2001).
T. Muller, K. Wiberg, P. Vaccaro, J. Cheeseman and M. J. Frisch “Cavity Ring-Down Polarimetry (CRDP): Theoretical and Experimental Characterization.” J. Opt. Soc. Am. B. 19 (1): 125-141 (2002).
S. Iyengar, B.H., Schlegel, J.M, Millam, G.A., Voth, G., 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 (22) 10291-10302 (2001).
P. J. Stephens, F. J. Devlin, J. R. Cheeseman, and M. J. Frisch, “Calculation of Optical Rotational Using Density Functional Theory.” J. Phys. Chem. A. 105 (22): 5356-5371 (2001).
T. K. Vreven, K. Morokuma and M. J. Frisch, “Geometry Optimization with QM/MM and Other Combined Methods: I, Micro-Iterations and Constraints,” J. Computational Chem., 24, p. 760 (2001).
A. Austin, M. J. Frisch, J. Montgomery, and G. Petersson, “An Overlap Criterion for Selection of Core Orbitals.” Theor. Chem. Acc. (107) 180-186 (2002).
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, 288-296 (2002).
B.Mennucci, J.Tomasi, R. Cammi, J.R. Cheeseman, M. J. Frisch, F. J. Devlin and P. Stephens, “Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical Rotations of Chiral Molecules,” J. Phys. Chem. A, 106, 6102-6113 (2002)
B. Schlegel, S. Iyengar, X. Li, J. Millam, G. Voth, G. 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, 8694-8704 (2002).
G. Petersson, S. Zhong, J.A. Montgomery, Jr. and M. J. Frisch, “On the Optimization of Gaussian Basis Sets,” J. Chem. Phys., 118 (3), 1101-1109 (2002).
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 siropentyl acetate,: J. Organic Chem., 67 (23) 8090-8096 (2002).
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. Letters, In Press, 2002.
K Ruud, P.J. Stephens, F.J. Devlin, P.R. Taylor, J.R. Cheeseman and M.J. Frisch, “Couple-cluster calculations of optical rotation.” Chem. Phys. Letters, 373, 606-614 (2003).
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.” Chem. Phys. Letters, 375, 452-458 (2003).
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,” Submitted J. Chem. Phys. (2003)
M. Klene, M.A., Robb, L. Blancafort, M.J. Frisch. “New Efficient Approach to the Direct Restricted Active Space Self-Consistent Field Method,” J. Chem. Phys. 119, 713-728 (2003).
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,” Chiralty, 15, S57-S64 (2003)
R. Cammi, B. Menucci, C. Pomelli, S. Corni, L. Frediani, G.W. Trucks and M. J. Frisch, “MP2 Second Derivatives for the Polarizable Continuum Model: Theoretical Bases and Application to Solvent Effects in Electrophilic Bromination of Ethylene,” Submitted Theor. Chim. Acc. (2003).
X. Li, J. Millam, G. Scuseria, M. J. Frisch and H. B. Schlegel, “Improvements to Linear Scaling Density Matrix Search Methods for SCF Convergence in Electronic Structure Calculation,” Submitted J. Chem. Phys. (2003).
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. Chim. Acc., In Press, (2004).
P.J. Stephens, D.M. McCann, E. Butkus, S. Stonius, 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,” Submitted J. Organic Chem. (2003).
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 (1), 32-38 (2004).
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. Am. Chem. Society, 126 (24), 7514-7521 (2004).
Justin T. Fermann, Teresa Moniz, Oliver Kiowski, Timothy J. McIntire, Scott M. Auerbach, Thom Vreven and Michael Frisch, “Modeling Proton Transfer in Zeolites: Convergence Behavior of Embedded and Constrained Cluster Calculations,” Journal of Computational and Theoretical Chemistry, 1(6), 1232-1239 (2005).
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, S52-S64 (2005).
Xiaosong Li and Michael J. Frisch, “Energy-Represented Direct Inversion in the Iterative Subspace Within a Hybrid Geometry Optimization Method,” Journal of Chemical Theory and Computation, 2(3), 835-839 (2006).
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,” Journal of Chemical Theory and Computation, 2(3), 815-826 (2006).
Wei Deng, James R. Cheeseman, and Michael J. Frisch, “Calculation of Nuclear Spin-Spin Coupling Constants of Molecules with First and Second Row Atoms, a Study of Basis-Set Dependence,” Journal of Chemical Theory and Computation 2 (1028-1037) (2006).
A.F. Izmaylov, G. Scuseria and M.J. Frisch, “Efficient Evaluation of Short-Range Hartree-Fock Exchange in Large Molecules and Periodic Systems,” Journal of Chemical Physics 125(10) 104103 (2006).
Roberto Improta, Vincenco Barone, Giovanni Scalmani and Michael J. Frisch, “A State-Specific PCM TD-DFT Method for Equilibrium and Non-Equilibrium Excited State Calculations in Solution,” Journal of Chemical Physics 125, 054103 (2006).
R. Yang, A. Rendell, M.J. Frisch, “Automatically Generated Coulomb-Fitting Basis Sets: Design and Accuracy for Systems Containing H to Kr,” Journal of Chemical Physics 127 074102 (2007).
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,” Journal of Chemical Physics 127, 074504 (2007).
Education
B.S. Chemistry, California Institute of Technology, 1979
Ph.D., Chemistry, Carnegie-Mellon University, 1983