Representative List of Publications
For a complete list of publications, click here.
A new implementation of the full CCSDT method for electronic structure calculations, with H. F. Schaefer, Chem. Phys. Lett., 1988, 152, 382.
An Efficient Reformulation of the Closed-shell Coupled Cluster Single and Double Excitation (CCSD) Equations, with C. L. Janssen and H. F. Schaefer, J. Chem. Phys., 1988, 89, 7382.
Analytic Evaluation of Energy Gradients for the Singles and Doubles Coupled Cluster Method Including Perturbative Triple Excitations CCSD(T): Theory and Applications to FOOF and Cr2, J. Chem. Phys., 1991, 94, 442.
The Open-shell Restricted Hartree-Fock Singles and Doubles Coupled Cluster Method Including Triple Excitations: Application to C3+, Chem. Phys. Lett., 1991, 176, 27.
Ab initio Theoretical Predictions of the Equilibrium Geometries of C60, C60H60 and C60F60, Chem. Phys. Lett., 1991, 176, 423.
Role of sp3 Carbon in Fullerene Annealing and Fragmentation, with R. L. Murry, D. L. Strout, and G. K. Odom, Nature, 1993, 366, 665.
Tight-binding Molecular Dynamics Simulations of Fullerene Annealing and Fragmentation, with C. H. Xu, Phys. Rev. Lett., 1994, 72, 669.
Theoretical Evidence for a C60 Window Mechanism, with R. L. Murry, Science, 1994, 263, 791.
Theoretical predictions for a two-dimensional rhombohedral phase of solid C60, with C. H. Xu, Phys. Rev. Lett., 1995, 74, 274.
Achieving linear scaling for the electronic quantum Coulomb problem. with M. C. Strain and M. J. Frisch, Science, 1996, 271, 51.
Ab Initio Calculations of Fullerenes, Science, 1996, 271, 942.
A novel form for the exchange-correlation energy functional, with T. Van Voorhis, J. Chem. Phys., 1998, 109, 400.
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules, with R. E. Stratmann and M. J. Frisch, J. Chem. Phys., 1998, 109, 8218.
Linear scaling density functional calculations with Gaussian orbitals, J. Phys. Chem. A, 1999, 103, 4782.
Linear-scaling density-functional theory with Gaussian orbitals and periodic boundary conditions: Efficient evaluation of energy and forces via the fast multipole method, with K. N. Kudin, Phys. Rev. B, 2000, 61, 16440.
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