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Andrew D. Daniels, Ph.D.

Affiliations: 
Rice University, Houston, TX 
Area:
Quantum Chemistry
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"Andrew Daniels"
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Gustavo E. Scuseria grad student 2001 Rice University
 (A comparison of linear scaling replacements for diagonalization in electronic structure calculations.)

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Fahlman BD, Daniels AD, Scuseria GE, et al. (2002) Chalcogenide exchange reaction of [RGa(μ3-Te)]4 with elemental sulfur and selenium: A density functional theory study Journal of Cluster Science. 13: 587-599
Schlegel HB, Millam JM, Iyengar SS, et al. (2001) Ab initio molecular dynamics: Propagating the density matrix with Gaussian orbitals Journal of Chemical Physics. 114: 9758-9763
Fahlman BD, Daniels A, Scusceria GE, et al. (2001) An investigation of the reaction of [RGa(μ3-Te)]4 with O2, SO2 and SeO2 using a combination of experiment and density functional theory Journal of the Chemical Society-Dalton Transactions. 3239-3241
Daniels AD, Scuseria GE. (2000) Converging difficult SCF cases with conjugate gradient density matrix search Physical Chemistry Chemical Physics. 2: 2173-2176
Daniels AD, Scuseria GE, Farkas �, et al. (2000) Geometry optimization of Kringle 1 of plasminogen using the PM3 semiempirical method International Journal of Quantum Chemistry. 77: 82-89
Daniels AD, Scuseria GE. (1999) What is the best alternative to diagonalization of the Hamiltonian in large scale semiempirical calculations? The Journal of Chemical Physics. 110: 1321-1328
Bates KR, Daniels AD, Scuseria GE. (1998) Comparison of conjugate gradient density matrix search and Chebyshev expansion methods for avoiding diagonalization in large-scale electronic structure calculations Journal of Chemical Physics. 109: 3308-3312
Daniels AD, Millam JM, Scuseria GE. (1997) Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms The Journal of Chemical Physics. 107: 425-431
Daniels AD, Millam JM, Scuseria GE. (1997) Semiempirical methods with conjugate gradient density matrix search to replace diagonalization for molecular systems containing thousands of atoms Journal of Chemical Physics. 107: 425-430
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